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  • 51.
    Shulumba, Nina
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering. University of Saarland, Germany.
    Hellman, Olle
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Division of Engineering and Applied Science, California Institute of Technology, Pasadena, California, USA.
    Raza, Zamaan
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Materials Modeling and Development Laboratory, NUST “MISIS”, Moscow, Russia / LACOMAS Laboratory, Tomsk State University, Tomsk, Russia.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Influence of vibrational free energy on the phase stability of alloys from first principles2015Manuscript (preprint) (Other academic)
    Abstract [en]

    We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and pressure for substitutional alloys from first principles. Taking the example of the technologically important hard coating alloy Ti1-xAlxN as an example, we investigate the effect on the vibrational free energy of substituting Ti for other group IV elements. By constructing the phase diagrams for these three alloys, we show why Zr1-xAlxN and Hf1-xAlxN are so difficult to experimentally synthesise in a metastable solid solution: both have solubility regions that span only a small low-AlN concentration range at temperatures above 1500 K. Moreover, Hf1-xAlxN is dynamically unstable at low temperatures and across most of the concentration range. We also show the chemical and thermal expansion effects dominate mass disorder in the Gibbs free energy of mixing.

  • 52.
    Asp Grönhagen, Klara
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Agren, J.
    Royal Institute Technology, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Phase-field modelling of spinodal decomposition in TiAlN including the effect of metal vacancies2015In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 95, p. 42-45Article in journal (Refereed)
    Abstract [en]

    Using a CALPHAD approach together with a Cahn-Hilliard model, we describe the microstructure evolution in cubic Ti1-xAlxN including vacancies on the metal sublattice. Our results show that vacancy content has a pronounced effect on the decomposition kinetics. Furthermore, vacancies show a strong tendency to segregate to the coherent AlN-TiN interface regions. We illustrate how vacancies anneal to grain boundaries, and finally, we compare our prediction to experimental differential scanning calorimetry data and attribute the second peak in the thermogram to vacancy depletion.

  • 53.
    Jeenpadiphat, Sirima
    et al.
    Chulalongkorn University, Thailand.
    Björk, Emma
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Nuntasri Tungasmita, Duangamol
    Chulalongkorn University, Thailand.
    Propylsulfonic acid functionalized mesoporous silica catalysts for esterification of fatty acids2015In: Journal of Molecular Catalysis A: Chemical, ISSN 1381-1169, E-ISSN 1873-314X, Vol. 410, p. 253-259Article in journal (Refereed)
    Abstract [en]

    The catalytic properties of 3 types of mesoporous silica SBA-15 (rope, rod and fiber), with 9.2 nm or 12.1 nm large mesopores, were examined with respect to their morphology and pore size. Commercially available Amberlyst-15 and the small pore sized MCM-41 were used for comparison. The catalysts were prepared by functionalization of the silica supports with propylsulfonic acid (Pr-SO3H) using postsynthesis grafting with 3 -mercaptopropyltrimethoxysilane as a propyl-thiol precursor. All materials remained in a well-ordered hexagonal mesoporous structure after Pr-SO3H functionalization. The performance of the Pr-SO3H-functionalized mesoporous silicas was evaluated in terms of their catalytic activity in the esterification of oleic acid with short (methanol) and long (glycerol) chain alcohols, i.e., to test the effect of the pore size on the substrate conversion and product yield. The synthesized catalysts were highly active and the product composition could be tuned by selective choice of the mesopore size. The Pr-SO3H-functionalized rope-shaped SBA-15 gave the highest catalytic activity (in terms of the highest methyl oleate and triglyceride yields and oleic acid conversion level), which was higher than that obtained with the commercial Amberlyst-15 catalyst. A high acid amount, large specific surface area and a suitable pore size are the likely reasons for the high yield gained by Pr-SO3H-functionalized rope-shaped SBA-15 silica. (C) 2015 Elsevier B.V. All rights reserved.

  • 54.
    Ghafoor, Naureen
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Petrov, Ivan
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology. University of Illinois, IL 61801 USA; University of Illinois, IL 61801 USA.
    Klenov, Dmitri O.
    FEI Co, Netherlands.
    Freitag, Bert
    FEI Co, Netherlands.
    Jensen, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Greene, Joseph E
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology. University of Illinois, IL 61801 USA; University of Illinois, IL 61801 USA.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Self-organized anisotropic (Zr1-xSix)N-y nanocomposites grown by reactive sputter deposition2015In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 82, p. 179-189Article in journal (Refereed)
    Abstract [en]

    The physical properties of hard and superhard nanocomposite thin films are strongly dependent on their nanostructure. Here, we present the results of an investigation of nanostructural evolution and the resulting mechanical properties of (Zr1-xSix)N-y films, with 0 less than= x less than= 1 and 1 less than= y less than= 1.27, grown on MgO(0 0 1) and Al2O3(0 0 0 1) substrates at temperatures T-s = 500-900 degrees C by reactive magnetron sputter deposition from Zr and Si targets. X-ray diffraction and transmission electron microscopy (TEM) results show that there is a T-s/composition window in which stoichiometric Zr-Si-N and amorphous a-Si3N4 phases mutually segregate and self-organize into encapsulated 3-5 um wide ZrN-rich (Zr1-xSix)N columns which extend along the growth direction with a strong (002) texture. Lattice-resolved scanning TEM and energy-dispersive X-ray spectroscopy reveal that the (Zr1-xSix)N-y nanocolumns are separated by a bilayer tissue phase consisting of a thin crystalline SiNy-rich (Zr1-xSix)N-y layer with an a-Si3N4 overlayer. Incorporation of metastable SiN into NaCl-structure ZrN leads to an enhanced nanoindentation hardness H which is a function of T-s and film composition. For nanocomposites with composition (Zr(0.8)Sio(0.2))N-1.14 (10 at.% Si) H, increases from 26 GPa at 500 degrees C to 37 GPa at 900 degrees C. For comparison, the hardness of epitaxial ZrN/MgO(0 0 1) layers grown at T-s = 800 degrees C is 24 GPa. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  • 55.
    Tasnadi, Ferenc
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Wang, Fei
    University of Saarland, Germany.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. NUST MISIS, Russia; Tomsk State University, Russia.
    Special quasirandom structure method in application for advanced properties of alloys: A study on Ti0.5Al0.5N and TiN/Ti0.5Al0.5N multilayer2015In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 103, p. 194-199Article in journal (Refereed)
    Abstract [en]

    The special quasirandom structure (SQS) approach is a successful technique for modelling of alloys, however it breaks inherently the point symmetry of the underlying crystal lattice. We demonstrate that monocrystalline and polycrystalline elastic moduli can scatter significantly depending on the chosen SQS model and even on the supercell orientation in space. Also, we demonstrate that local disturbances, such as vacancies or interfaces change the SQS configuration in a way, that significantly affects the values of the calculated physical properties. Moreover, the diversity of local environments in random alloys results in a large variation of the calculated local properties. We underline that improperly chosen, generated or handled SQS may result in erroneous theoretical findings. The challenges of the SQS method are discussed using bulk Ti0.5Al0.5N alloy and TiN/Ti0.5Al0.5N multilayer as model systems. We present methodological corrections for the mindful application of this approach in studies of advanced properties of alloys.

  • 56.
    Yang, J.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology. Universitat Politècnica de Catalunya, Barcelona 08028, Spain.
    Roa, J. J.
    University of Politecn Cataluna, Spain; University of Politecn Cataluna, Spain.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Johansson-Jöesaar, Mats P.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology. SECO Tools AB, Sweden.
    Esteve, J.
    University of Barcelona, Spain.
    Llanes, L.
    University of Politecn Cataluna, Spain; University of Politecn Cataluna, Spain.
    Substrate surface finish effects on scratch resistance and failure mechanisms of TiN-coated hardmetals2015In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 265, p. 174-184Article in journal (Refereed)
    Abstract [en]

    In this study, the influence of substrate surface finish on scratch resistance and associated failure mechanisms is investigated in the case of a TiN-coated hardmetal. Three different surface finish conditions are studied: as-sintered (AS), ground (G), and mirror-like polished (P). For G conditioned samples, scratch tests are conducted both parallel and perpendicular to the direction of the grinding grooves. It is found that coated AS, G and P samples exhibit similar critical load for initial substrate exposure and the same brittle adhesive failure mode. However, the damage scenarios are different, i.e. the substrate exposure is discrete and localized to the scratch tracks for G samples while a more pronounced and continuous exposure is seen for AS and P ones. Aiming to understand the role played by the grinding-induced compressive residual stresses, the study is extended to coated systems where ground substrates are thermal annealed (for relieving stresses) before being ion etched and coated. It yielded lower critical loads and changes in the mechanisms for the scratch-related failure; the latter depending on the relative orientation between scratching and grinding directions. (C) 2015 Elsevier B.V. All rights reserved.

  • 57.
    Senthilkumar, Rajendran
    et al.
    Abo Akad University, Finland.
    Sen Karaman, Didem
    Abo Akad University, Finland.
    Paul, Preethy
    Abo Akad University, Finland.
    Johansson, Emma
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Eriksson, John E.
    Abo Akad University, Finland.
    Rosenholm, Jessica M.
    Abo Akad University, Finland.
    Targeted delivery of a novel anticancer compound anisomelic acid using chitosan-coated porous silica nanorods for enhancing the apoptotic effect2015In: BIOMATERIALS SCIENCE, ISSN 2047-4830, Vol. 3, no 1, p. 103-111Article in journal (Refereed)
    Abstract [en]

    Targeted cancer therapies are currently a strong focus in biomedical research. The most common approach is to use nanocarrier-based targeting to specifically deliver conventional anticancer drugs to enhance their therapeutic efficacy, increase bioavailability, and decrease the side-effects on normal cells. A step further towards higher specificity and efficacy would be to employ specific novel drugs along with specific nanocarrier-based targeting. Our recent studies have demonstrated that a plant-derived diterpenoid compound, anisomelic acid (AA), induces apoptosis in cervical cancer cells. In this work, we describe the development of a folic acid (FA)-targeted AA delivery system using chitosan-coated rod-shaped mesoporous silica particles (Chitosan-NR-MSP). The cellular internalization and uptake enhancement of the FA-Chitosan-NR-MSP towards cancerous folate receptor (FR)-positive (SiHa and HeLa) and/or normal FR-negative (HEK 293) cells were assessed, which indicated that the intracellular uptake of FA-conjugated Chitosan-NR-MSP was more target-specific. Furthermore, the induction of apoptosis by AA-loaded chitosan-coated rod-shaped particles on SiHa cells was studied. By employing caspase-3 activation and PARP cleavage as measure of apoptosis, the FA-particle mediated AA treatment was clearly more effective, significantly enhancing apoptosis in comparison to non-targeted Chitosan-NR-MSP or free AA in SiHa cells, suggesting that the FA-Chitosan-NR-MSPs can be potentially utilized as a drug delivery system for cervical cancer treatment.

  • 58.
    Shulumba, Nina
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering. University of Saarland, Germany.
    Hellman, Olle
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Division of Engineering and Applied Science, California Institute of Technology, Pasadena, California, USA.
    Rogström, Lina
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Raza, Zamaan
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Tasnádi, Ferenc
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Materials Modeling and Development Laboratory, NUST “MISIS”, Moscow, Russia / LACOMAS Laboratory, Tomsk State University, Tomsk, Russia.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Temperature-dependent elastic properties of Ti1−xAlxN alloys2015In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 107, no 23Article in journal (Refereed)
    Abstract [en]

    Ti1−xAlxN is a technologically important alloy that undergoes a process of high temperature age-hardening that is strongly influenced by its elastic properties. We have performed first principles calculations of the elastic constants and anisotropy using the newly developed symmetry imposed force constant temperature dependent effective potential method, that include lattice vibrations and therefore the effects of temperature, including thermal expansion and intrinsic anharmonicity. These are compared with in situ high temperature x-ray diffraction measurements of the lattice parameter. We show that anharmonic effects are crucial to the recovery of finite temperature elasticity. The effects of thermal expansion and intrinsic anharmonicity on the elastic constants are of the same order, and cannot be considered separately. Furthermore, the effect of thermal expansion on elastic constants is such that the volume change induced by zero point motion has a significant effect. For TiAlN, the elastic constants soften non-uniformly with temperature: C11 decreases substantially when the temperature increases for all compositions, resulting in an increased anisotropy. These findings suggest that an increased Al content and annealing at higher temperatures will result in a harder alloy.

  • 59.
    Escalera, E.
    et al.
    Luleå University of Technology, Sweden; San Simon University, Bolivia.
    Garcia, G.
    Luleå University of Technology, Sweden.
    Teran, R.
    San Simon University, Bolivia.
    Tegman, R.
    Luleå University of Technology, Sweden.
    Antti, M-L.
    Luleå University of Technology, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    The production of porous brick material from diatomaceous earth and Brazil nut shell ash2015In: Construction and Building Materials, ISSN 0950-0618, E-ISSN 1879-0526, Vol. 98, p. 257-264Article in journal (Refereed)
    Abstract [en]

    Diatomaceous earth was mixed with Brazil nut shell ash (BNS ash) in different amounts between 0 and 30 wt% and sintered at temperatures between 750 and 950 degrees C. The BNS ash contains 33 wt% K2O and 11 wt% CaO mainly in carbonate form. The addition of BNS ash into the diatomaceous earth caused significant changes of the microstructure after sintering. The BNS ash addition produces lightweight porous bricks with acceptable strength at lower sintering temperature. The best combination of strength and porosity was achieved for a mixture of 10 wt% of BNS ash in the diatomaceous earth sintered at 850 degrees C. The achieved high porosity was 49%, density 1.06 g/cm(3), thermal conductivity 0.20 W/(m K) and the compressive strength was 8.5 MPa. (C) 2015 Elsevier Ltd. All rights reserved.

  • 60.
    Rogström, Lina
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Schroeder, Jeremy
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Schell, N.
    Helmholtz Zentrum Geesthacht, Germany.
    Birch, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Ahlgren, M.
    Sandvik Coromant, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Thermal stability of wurtzite Zr1-xAlxN coatings studied by in situ high-energy x-ray diffraction during annealing2015In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 118, no 3, article id 035309Article in journal (Refereed)
    Abstract [en]

    We study the thermal stability of wurtzite (w) structure ZrAlN coatings by a combination of in situ high-energy x-ray scattering techniques during annealing and electron microscopy. Wurtzite structure Zr1-xAlxN coatings with Al-contents from x = 0.46 to x = 0.71 were grown by cathodic arc evaporation. The stability of the w-ZrAlN phase depends on chemical composition where the higher Al-content coatings are more stable. The wurtzite ZrAlN phase was found to phase separate through spinodal decomposition, resulting in nanoscale compositional modulations, i.e., alternating Al-rich ZrAlN layers and Zr-rich ZrAlN layers, forming within the hexagonal lattice. The period of the compositional modulations varies between 1.7 and 2.5 nm and depends on the chemical composition of the coating where smaller periods form in the more unstable, high Zr-content coatings. In addition, Zr leaves the w-ZrAlN lattice to form cubic ZrN precipitates in the column boundaries. (C) 2015 AIP Publishing LLC.

  • 61.
    Kumar Yalamanchili, Phani
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Schramm, Isabella C.
    University of Saarland, Germany.
    Jimenez-Pique, E.
    University of Politecn Cataluna, Spain; CRnE UPC, Spain.
    Rogström, Lina
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Muecklich, F.
    University of Saarland, Germany.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Tuning hardness and fracture resistance of ZrN/Zr0.63Al0.37N nanoscale multilayers by stress-induced transformation toughening2015In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 89, p. 22-31Article in journal (Refereed)
    Abstract [en]

    Structure and mechanical properties of nanoscale multilayers of ZrN/Zr0.63Al0.37N grown by reactive magnetron sputtering on MgO (0 0 1) substrates at a temperature of 700 degrees C are investigated as a function of the Zr0.63Al0.37N layer thickness. The Zr0.63Al0.37N undergoes in situ chemical segregation into ZrN-rich and AlN-rich domains. The AlN-rich domains undergo transition from cubic to wurtzite crystal structure as a function of Zr0.63Al0.37N layer thickness. Such structural transformation allows systematic variation of hardness as well as fracture resistance of the films. A maximum fracture resistance is achieved for 2 nm thick Zr0.63Al0.37N layers where the AlN-rich domains are epitaxially stabilized in the metastable cubic phase. The metastable cubic-AlN phase undergoes stress-induced transformation to wurtzite-AlN when subjected to indentation, which results in the enhanced fracture resistance. A maximum hardness of 34 GPa is obtained for 10 nm thick Zr0.63Al0.37N layers where the wurtzite-AlN and cubic-ZrN rich domains form semi-coherent interfaces.

  • 62.
    Rogström, Lina
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Johansson-Jöesaar, Mats P.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering. SECO Tools AB, Sweden.
    Landälv, Ludvig
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering. Sandvik Coromant, Sweden.
    Ahlgren, M.
    Sandvik Coromant, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Wear behavior of ZrAlN coated cutting tools during turning2015In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 282, p. 180-187Article in journal (Refereed)
    Abstract [en]

    In this study we explore the cutting performance of ZrAlN coatings. WC:Co cutting inserts coated by cathodic arc evaporated Zr1-xAlxN coatings with x between 0 and 0.83 were testeciin a longitudinal turning operation. The progress of wear was studied by optical microscopy and the used inserts were studied by electron microscopy. The cutting performance was correlated to the coating composition and the best performance was found for the coating with highest Al-content consisting of a wurtzite ZrAlN phase which is assigned to its high thermal stability. Material from the work piece was observed to adhere to the inserts during turning and the amount of adhered material and its chemical composition is independent on the Al-content of the coating. (C) 2015 Elsevier B.V. All rights reserved.

  • 63.
    Forsén, Rikard
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Syed, Muhammad Bilal
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Alloying as a tool for structure and thermal stability engineering of hard coatings2014Manuscript (preprint) (Other academic)
    Abstract [en]

    A large range of (ZrxAly Cr(100-x-y))1N1 coatings have been deposited using cathodic arc evaporation and annealed at temperatures up to 1100 ºC. The coatings can be divided into three different characteristic categories based on their structure, thermal stability and hardness.

    The first category of coatings, (Al < ~30 % and ~40 % < Zr), are stable cubic solid solutions up to 1100 ºC. The hardness decreases upon annealing because of defect annihilation.

    In the second category, (40 % < Al < 60 % and Zr < 15 %), the coatings decompose into ZrCr- and Al-rich nanometer-sized domains when annealed, which results in a hardness increase.

    In the third category (~67 % < Al), the microstructure contain a mixture of 1-2 nanometer-sized nano-crystalline hexagonal (AlN) and cubic (ZrCrN) phases. These coatings have a significantly lower hardness in the as deposited state but upon annealing the hardness increases significantly.

  • 64.
    Ghafoor, Naureen
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Lind, Hans
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Tasnadi, Ferenc
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Anomalous epitaxial stability of (001) interfaces in ZrN/SiNx multilayers2014In: APL Materials, ISSN 2166-532X, Vol. 2, no 4, p. 046106-Article in journal (Refereed)
    Abstract [en]

    Isostructural stability of B1-NaCl type SiN on (001) and (111) oriented ZrN surfaces is studied theoretically and experimentally. The ZrN/SiNx/ZrN superlattices with modulation wavelength of 3.76 nm (dSiNx similar to 0.4 nm) were grown by dc-magnetron sputtering on MgO(001) and MgO(111). The results indicate that 0.4 nm thin SiNx layers utterly influence the preferred orientation of epitaxial growth: on MgO(001) cube-on-cube epitaxy of ZrN/SiNx superlattices were realized whereas multilayers on MgO(111) surface exhibited an unexpected 002 texture with a complex fourfold 90 degrees-rotated in-plane preferred orientation. Density functional theory calculations confirm stability of a (001) interface with respect to a (111) which explains the anomaly.

  • 65.
    Barrirero, Jenifer
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology. Saarland University, Saarbrücken, Germany.
    Engstler, Michael
    Saarland University, Saarbrücken, Germany.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    de Jonge, Niels
    Saarland University, Saarbrücken, Germany.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Muecklich, Frank
    Saarland University, Saarbrücken, Germany.
    Comparison of segregations formed in unmodified and Sr-modified Al-Si alloys studied by atom probe tomography and transmission electron microscopy2014In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 611, p. 410-421Article in journal (Refereed)
    Abstract [en]

    The mechanical properties of Al-7 wt.% Si can be enhanced by structural modifications of its eutectic phase. Addition of low concentrations of certain elements, in this case 150 wt-ppm Sr, is enough to cause a transition from a coarse plate-like Si structure to a finer coralline one. To fully understand the operating mechanism of this modification, the composition of the eutectic Si phase in unmodified and Sr-modified alloys was analysed and compared by atom probe tomography and (scanning) transmission electron microscopy. The unmodified alloy showed nanometre sized Al-segregations decorating defects, while the Sr-modified sample presented three types of Al-Sr segregations: (1) rod-like segregations that promote smoothening of the Al-Si boundaries in the eutectic phase, (2) particle-like segregations comparable to the ones seen in the unmodified alloy, and (3) planar segregations favouring the formation of twin boundaries. Al and Sr solubilities in Si after solidification were determined to be 430 +/- 160 at-ppm and 40 +/- 10 at-ppm, respectively. Sr predominantly segregates to the Si phase confirming its importance in the modification of the eutectic growth.

  • 66.
    Zhu, Jianqiang
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Syed, Muhammad Bilal
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Polcik, Peter
    PLANSEE Composite Materials GmbH, Germany.
    Håkansson, G.
    Ionbond Sweden AB, Linköping, Swedeb.
    Johansson Jöesaar, Mats P.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology. Seco Tools, Fagersta, Sweden.
    Ahlgren, M.
    Sandvik Coromant, Stockholm, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Effects of cathode grain size and substrate fixturing on the microstructure evolution of arc evaporated Cr-cathodes and Cr-N coating synthesis2014In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, ISSN 0734-2101, E-ISSN 1520-8559, Vol. 32, no 2, p. 021515-Article in journal (Refereed)
    Abstract [en]

    The influence of the cathode grain size and the substrate fixturing on the microstructure evolution of the Cr cathodes and the resulting Cr-N coating synthesis is studied. Hot isostatic pressed Cr cathodes with three different grain sizes were arc evaporated in a nitrogen atmosphere and Cr-N coatings were deposited on cemented carbide substrate at 2 and 4 Pa nitrogen pressure, respectively. The Cr cathodes before and after arc discharging are composed of polycrystalline α-Cr regardless of the grain size. A converted layer forms on the Cr cathode surface and its microstructure differs with the cathode grain size. A stationary substrate fixturing results in ditches covering the cathode surface while a single rotating fixturing does not. The increased grain size of the virgin Cr cathodes enhances the quantities of the ditches. The possible causes are addressed. At 2 Pa nitrogen pressure, the Cr-N coatings deposited with the single rotating fixturing comprise only cubic CrN phase while the ones deposited with the stationary fixturing contain a mixture of hexagonal Cr2N and cubic CrN phases. By the increasing grain size of the Cr cathode, the droplet density of the Cr-N coatings increase somewhat while the hardness decreases for the Cr-N coatings deposited with stationary fixturing at 2 Pa nitrogen pressure.

  • 67.
    Yang, Jing
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering. University of Politecn Cataluna, Spain.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Johansson-Joesaar, M. P.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering. SECO Tools AB, Sweden.
    Llanes, L.
    University of Politecn Cataluna, Spain.
    Grinding effects on surface integrity and mechanical strength of WC-Co cemented carbides2014In: 2ND CIRP CONFERENCE ON SURFACE INTEGRITY (CSI), ELSEVIER SCIENCE BV , 2014, Vol. 13, p. 257-263Conference paper (Refereed)
    Abstract [en]

    In this study, the correlation existing among grinding, surface integrity, and flexural strength is investigated for WC-Co cemented carbides (hardmetals). A fine-grained WC-13 wt % Co grade and three different surface conditions: (1) ground, (2) mirror-like polished (reference), and (3) ground plus high-temperature annealed, are investigated. Surface integrity and mechanical characterization is complemented with fractography. The grinding strongly affects both surface integrity and flexural strength. During grinding, a damaged thin layer together with high compressive residual stresses is introduced. The layer results in considerable strength enhancement compared to the reference polished surface condition. Fractography reveals that the improved strength mainly stems from grinding-induced changes on effective location, from surface into subsurface levels, of the strength-controlling flaw.

  • 68.
    Lind, Hans
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Pilemalm, Robert
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Rogström, Lina
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Tasnadi, Ferenc
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Forsén, Rikard
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Johnson, Lars
    Sandvik Coromant, Stockholm, Sweden.
    Jöesaar, Mats
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology. SECO Tools AB, Fagersta, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    High temperature phase decomposition in TixZryAlzN2014In: AIP Advances, ISSN 2158-3226, E-ISSN 2158-3226, Vol. 4, no 12, p. 127147-1-127147-9Article in journal (Refereed)
    Abstract [en]

    Through a combination of theoretical and experimental observations we study the high temperature decomposition behavior of c-(TixZryAlzN) alloys. We show that for most concentrations the high formation energy of (ZrAl)N causes a strong tendency for spinodal decomposition between ZrN and AlN while other decompositions tendencies are suppressed. In addition we observe that entropic  effects due to configurational disorder favor a formation of a stable Zr-rich (TiZr)N phase with increasing temperature. Our calculations also predict that at high temperatures a Zr rich (TiZrAl)N disordered phase should become more resistant against the spinodal decomposition despite its high and positive formation energy due to the specific topology of the free energy surface at the relevant concentrations. Our experimental observations confirm this prediction by showing strong tendency towards decomposition in a Zr-poor sample while a Zr-rich alloy shows a greatly reduced decomposition rate, which is mostly attributable to binodal decomposition processes. This result highlights the importance of considering the second derivative of the free energy, in addition to its absolute value in predicting decomposition trends of thermodynamically unstable alloys.

  • 69.
    Escalera, Edwin
    et al.
    Luleå University of Technology, Sweden; San Simon University, Bolivia.
    Tegman, Ragnar
    Luleå University of Technology, Sweden.
    Antti, Marta-Lena
    Luleå University of Technology, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    High temperature phase evolution of Bolivian kaolinitic-illitic clays heated to 1250 degrees C2014In: Applied Clay Science, ISSN 0169-1317, E-ISSN 1872-9053, Vol. 101, p. 100-105Article in journal (Refereed)
    Abstract [en]

    The thermal behaviour of two types of clays collected from different locations in Bolivia has been studied. The clays contain kaolinite, illite, quartz and small amounts of microcline. The phase evolutions have been characterized from room temperature to 1250 degrees C. For both clays, kaolinite is completely transformed into metakaolinite when heated up to 650 degrees C. During further heating to 1050 degrees C, illite undergoes total dehydroxylation. Mullite is formed in the temperature interval of 1050-1150 degrees C and its formation rate is dependent on the amount of K and Fe present in the clays. The clay with higher amounts of K (3.2 mass %) and Fe (5.6 mass%) has an onset temperature for sintering at about 900 degrees C and an onset temperature for liquid formation at 1080 degrees C. This is about 50 degrees C lower onset temperature for sintering and 94 degrees C lower onset temperature for liquid formation when compared with the clay with lower amounts of K (2.3 mass %) and Fe (1.6 mass %).

  • 70.
    Norrby, Niklas
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Johansson Jöesaar, Mats P.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology. Seco Tools AB, Fagersta, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Improved metal cutting performance with biasmodulated textured Ti0.50Al0.50N multilayers2014In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 257, p. 102-107Article in journal (Refereed)
    Abstract [en]

    In this work we present the cutting performance of Ti0.50Al0.50N coatings which have been deposited with both a fixed and an alternating bias of -35 V and -70 V together with a Ti0.33Al0.67N reference coating grown at -35 V. The bias-modulated coatings were grown with different bias-layer periods, from 200 to 1200 nm. For the layers deposited with a fixed bias, a transition from a (100) to a (111) preferred orientation was observed with the change in bias from -35 V to -70 V. The coatings grown with an alternating bias, however, showed a (111) preferred orientation with an intensity that slightly depends on bias-layer period. Metal cutting performance in terms of crater and flank wear resistance show an improvement for all bias-layered coatings. This is attributed to a (111) oriented refined grain structure in combination with low residual stresses in the coating.

  • 71.
    Norrby, Niklas
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Rogström, Lina
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Johansson Jöesaar, Mats P.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology. Seco Tools AB, Fagersta, Sweden.
    Schell, N.
    Helmholtz-Zentrum Geesthacht (HZG), Geesthacht, Germany.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    In-situ x-ray scattering study of the cubic to hexagonal transformation of AlN in Ti1-xAlxN2014In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 73, p. 205-214Article in journal (Refereed)
    Abstract [en]

    In the present work, we have studied the decomposition of arc evaporated Ti0.55Al0.45N and Ti0.36Al0.64N during heat treatment in vacuum by in-situ synchrotron wide angle x-ray scattering primarily to characterize the kinetics of the phase transformation of AlN from the cubic NaCl-structure to the hexagonal wurtzite-structure. In addition, in-situ small angle x-ray scattering measurements were conducted to explore details of the wavelength evolution of the spinodal decomposition, thus providing information about the critical size of the c-AlN rich domains prior to the onset of the h-AlN transformation. We report the fractional cubic to hexagonal transformation of AlN in Ti1-xAlxN as a function of time and extract activation energies between 320 and 350 kJ/mol dependent on alloy composition. The onset of the hexagonal transformation occurs at about 50 K lower temperature in Ti0.36Al0.64N compared to Ti0.55Al0.45N where the high Al content alloy also has a significantly higher transformation rate. A critical wavelength for the cubic domains of about 13 nm was observed for both alloys. Scanning transmission electron microscopy shows a c-TiN/h-AlN microstructure with a striking morphology resemblance to the c-TiN/c-AlN microstructure present prior to the hexagonal transformation.

  • 72.
    Forsén, Rikard
    et al.
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics.
    Schramm, I. C.
    Functional Materials, Department Materials Science, Saarland University, Saarbrücken, Germany.
    Alling, Björn
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Persson, Per O Å
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Mücklich, F.
    Institute of Ion Beam Physics and Materials Research, Forschungszentrum Dresden-Rossendorf.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Nanostructuring and coherency strain in multicomponent hard coatings2014In: APL MATERIALS, ISSN 2166-532X, Vol. 2, no 11, p. 116104-Article in journal (Refereed)
    Abstract [en]

    Lattice resolved and quantitative compositional characterizations of the microstructure in TiCrAlN wear resistant coatings emerging at elevated temperatures are performed to address the spinodal decomposition into nanometer-sized coherent cubic TiCr- and Al-rich domains. The domains coarsen during annealing and at 1100 ºC, the Al-rich domains include a metastable cubic Al(Cr)N phase containing 9 at.% Cr and a stable hexagonal AlN phase containing less than 1 at.% Cr. The cubic and the hexagonal phases form strained semi-coherent interfaces with each other.

  • 73.
    Björk, Emma M.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Söderlind, Fredrik
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Single-pot synthesis of ordered mesoporous silica films with unique controllable morphology2014In: Journal of Colloid and Interface Science, ISSN 0021-9797, E-ISSN 1095-7103, Vol. 413, p. 1-7Article in journal (Refereed)
    Abstract [en]

    Mesoporous silica films consisting of a monolayer of separated SBA-15 particles with unusually wide and short pores grown on silicon wafers have been fabricated in a simple single-pot-synthesis, and the formation of the films has been studied. A recipe for synthesizing mesoporous silica rods with the addition of heptane and NH4F at low temperature was used and substrates were added to the synthesis solution during the reaction. The films are ∼90 nm thick, have a pore size of 10.7–13.9 nm depending on the hydrothermal treatment time and temperature, and a pore length of 200–400 nm. All pores are parallel to the substrate, open, and easy to access, making them suitable for applications such as catalyst hosts and gas separation. The growth of the films is closely correlated to the evolution of the mesoporous silica particles. Here, we have studied the time for adding substrates to the synthesis solution, the evolution of the films with time during formation, and the effect of hydrothermal treatment. It was found that the substrates should be added within 30–60 s after turning off the stirring and the films are formed within 10 min after addition to the synthesis solution. The study has yielded a new route for synthesizing mesoporous silica films with a unique morphology.

  • 74.
    Yalamanchili, Kumar
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Forsén, Rikard
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Jiménez-Piqué, Emilio
    Departament de Ciència del Materials i Enginyeria Metal·lúrgica, Universitat Politècnica de Catalunya, Barcelona, Spain.
    Johansson Jöesaar, Mats P.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Roa, J.J.
    Department of Materials Science and Metallurgical Engineering, University of Barcelona, Barcelona, Spain.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Structure, deformation and fracture of arc evaporated Zr-Si-N ternary hard films2014In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 258, p. 1100-1107Article in journal (Refereed)
    Abstract [en]

    Zr-Si-N films with varying Si contents were grown on WC-Co substrates with an industrial scale reactive cathodic arc deposition technique. The microstructural changes correlate to variation in mechanical properties with different deformation mechanisms dominating for different structures. Si forms a substitutional solid solution in the cubic ZrN lattice up to 1.8 at. % in a fine columnar structure. Further Si additions results in precipitation of an amorphous (a)-SiNX phase and evolution of a nanocomposite structure (nc ZrN-a SiNX) which has completely suppressed the columnar structure at 6.3 at. % Si. The rotation-induced artificial layering during film growth was used as a marker to visualize the deformation of the film. A dislocation-based homogeneous plastic deformation mechanism dominates the columnar structure, while grain boundary sliding is the active mechanism mediating heterogeneous plastic deformation in the nanocomposite structure. Film hardness increases with increasing Si content in the columnar structure due to an effective solid solution strengthening. The deformation mechanism of localized grain boundary sliding in the nanocomposite structure results in lower hardness. When cracking is induced by indentation, the fine columnar structure exhibits pronounced crack deflection that results in higher fracture resistance compared to the nanocomposite films.

  • 75.
    Shulumba, Nina
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Alling, Björn
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Hellman, Olle
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Mozafari, Elham
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Steneteg, Peter
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Vibrational free energy and phase stability of paramagnetic and antiferromagnetic CrN from ab initio molecular dynamics2014In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, no 17, p. 174108-Article in journal (Refereed)
    Abstract [en]

    We present a theoretical first-principles method to calculate the free energy of a magnetic system in its high-temperature paramagnetic phase, including vibrational, electronic, and magnetic contributions. The method for calculating free energies is based on ab initio molecular dynamics and combines a treatment of disordered magnetism using disordered local moments molecular dynamics with the temperature-dependent effective potential method to obtain the vibrational contribution to the free energy. We illustrate the applicability of the method by obtaining the anharmonic free energy for the paramagnetic cubic and the antiferromagnetic orthorhombic phases of chromium nitride. The influence of lattice dynamics on the transition between the two phases is demonstrated by constructing the temperature-pressure phase diagram.

  • 76.
    Johansson Jöesaar, Mats P.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology. Seco Tools AB, Fagersta, Sweden.
    Norrby, Niklas
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Ullbrand, Jennifer
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Saoubi, R.
    Seco Tools AB, Fagersta, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Anisotropy effects onmicrostructure and properties in decomposed arc evaporated Ti1-xAlxN coatings during metal cutting2013In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 235, no 25, p. 181-185Article in journal (Refereed)
    Abstract [en]

    Anisotropy effects on the spinodal decomposition in cathodic arc evaporated cubic “phase c-Ti1−xAlxN coatingshave been studied with respect to composition, microstructure and hardness properties before and after a continuousturning operation. Coatings are simultaneously being exposed to both a high temperature and high pressureduring the metal cutting process. As evident from the current results, a high Al content coating, x = 0.66,when exposed to such extreme conditions decomposes into cubic c-AlN and c-TiN-rich domains. In this case,the evolving microstructure comprises interconnected spatially periodic, elongated and coherent cubic c-AlNand c-TiN-rich regions aligned along elastic compliant b100N crystal direction. A significantly different microstructurewith randomly oriented domains is observed for a coating with an elemental composition closer tothe isotropic limit, x = 0.28, exposed under the same conditions. From a coating hardness perspective, thenanoindentation results display a minor age hardening effect for the c-Ti1−xAlxN coating grown at x = 0.28while the coating grown with x = 0.66 exhibits a significant age-hardening effect of about 18%. We concludethat both microstructure and age hardening behavior during spinodal decomposition of c-Ti1−xAlxN correlateto the relative amount ofmetal Ti/Al ratio and consequently to the elastic anisotropy of the as-grown coatingmaterial.These results provide newinsights to the understanding of improvedwear resistance of c-Ti1−xAlxN withAl content during metal cutting.

  • 77.
    Johnson, Lars
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Thuvander, M.
    Chalmers University of Technology, Gothenburg, Sweden.
    Stiller, K.
    Chalmers University of Technology, Gothenburg, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Blind deconvolution of time-of-flight mass spectra from atom probe tomography2013In: Ultramicroscopy, ISSN 0304-3991, E-ISSN 1879-2723, Vol. 132, p. 60-64Article in journal (Refereed)
    Abstract [en]

    A major source of uncertainty in compositional measurements in atom probe tomography stems from the uncertainties of assigning peaks or parts of peaks in the mass spectrum to their correct identities. In particular, peak overlap is a limiting factor, whereas an ideal mass spectrum would have peaks at their correct positions with zero broadening. Here, we report a method to deconvolute the experimental mass spectrum into such an ideal spectrum and a system function describing the peak broadening introduced by the held evaporation and detection of each ion. By making the assumption of a linear and time-invariant behavior, a system of equations is derived that describes the peak shape and peak intensities. The model is fitted to the observed spectrum by minimizing the squared residuals, regularized by the maximum entropy method. For synthetic data perfectly obeying the assumptions, the method recovered peak intensities to within +/- 0.33 at%. The application of this model to experimental APT data is exemplified with Fe-Cr data. Knowledge of the peak shape opens up several new possibilities, not just for better overall compositional determination, but, e.g., for the estimation of errors of ranging due to peak overlap or peak separation constrained by isotope abundances.

  • 78.
    Forsén, Rikard
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Coherency strain engineered decomposition of unstable multilayer alloys for improved thermal stability2013In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 114, no 24, p. 244303-Article in journal (Refereed)
    Abstract [en]

    A concept to improve hardness and thermal stability of unstable multilayer alloys is presented based on control of the coherency strain such that the driving force for decomposition is favorably altered. Cathodic arc evaporated cubic TiCrAlN/Ti 1−x Cr x N multilayer coatings are used as demonstrators. Upon annealing, the coatings undergo spinodal decomposition into nanometer-sized coherent Ti- and Al-rich cubic domains which is affected by the coherency strain. In addition, the growth of the domains is restricted by the surrounding TiCrN layer compared to a non-layered TiCrAlN coating which together results in an improved thermal stability of the cubic structure. A significant hardness increase is seen during decomposition for the case with high coherency strain while a low coherency strain results in a hardness decrease for high annealing temperatures. The metal diffusion paths during the domain coarsening are affected by strain which in turn is controlled by the Cr-content (x) in the Ti 1−x Cr x N layers. For x = 0 the diffusion occurs both parallel and perpendicular to the growth direction but for x > =0.9 the diffusion occurs predominantly parallel to the growth direction. Altogether this study shows a structural tool to alter and fine-tune high temperature properties of multicomponent materials.

  • 79.
    Forsén, Rikard
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Johansson, M P.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Effects of Ti alloying of AlCrN coatings on thermal stability and oxidation resistance2013In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 534, p. 394-402Article in journal (Refereed)
    Abstract [en]

    Quaternary cubic (TixCr1 − xAl~ 0.60)1 N1 coatings with 0 < x < 0.33 have been grown using reactive cathodic arc evaporation. When adding Ti the hardness was retained after annealing up to 1100 °C which is a dramatic improvement compared to CrAlN coatings. The coatings showed an age hardening process caused by spinodal decomposition into coherent TiCr- and Al-rich cubic TiCrAlN domains and the formation of hexagonal AlN precipitates and cubic TiCrN domains in the vicinity of the grain boundaries. The improved hardness was attributed to the stabilization of the cubic structure suppressing the formation and growth of hexagonal AlN. Furthermore, the presence of Ti atoms generated incoherent nanometer-sized crystallites within the hexagonal AlN precipitates disrupting the hexagonal lattice during the coarsening process.

    The addition of Ti promoted the formation of a TiO2 layer over Al2O3 resulting in a lower oxidation resistance. However, by tuning the composition it is possible to design coatings to have both good oxidation resistance and good high temperature mechanical stability.

  • 80.
    Björk, Emma M.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Söderlind, Fredrik
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Grafting mesoporous silica particles to substrates: a method for synthesizing mesoporous films with cylindrical pores perpendicular to the substrate2013Manuscript (preprint) (Other academic)
    Abstract [en]

    A method for synthesizing mesoporous silica films with cylindrical pores perpendicular to the substrate has been developed. The films consist of SBA-15 platelets that are grafted on glass substrates. The grafting is studied in terms of parameters such as pH, substrate functionalization, salt additions, time for TEOS prehydrolysis, and calcination. The best coverage of particles on the substrate was achieved for a low pH in combination with OTS-treated glass substrate. Furthermore, the prehydrolysis time of the TEOS was found to be a key parameter in order to bind the particles to the substrate. These porous films have potential in applications such as catalysis, drug delivery, and as a template for nanoparticle or nanorod, growth.

  • 81.
    Ballem, Mohamed Ali
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Söderlind, Fredrik
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Nordblad, Per
    Uppsala Unversity, Sweden.
    Käll, Per-Olov
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Growth of Gd2O3 nanoparticles inside mesoporous silica frameworks2013In: Microporous and Mesoporous Materials, ISSN 1387-1811, E-ISSN 1873-3093, Vol. 168, p. 221-224Article in journal (Refereed)
    Abstract [en]

    Gadolinium oxide (Gd2O3) nanoparticles with very small size, and narrow size distribution were synthesized by infiltration of Gd(NO3)3.6H2O as an oxide precursor into the pores of SBA-15 mesoporous silica using a wet-impregnation technique. High resolution transmission electron microscopy and X-ray diffraction show that during the hydrothermal treatment of the precursor at 550 °C, gadolinium oxide nanoparticles inside the silica pores are formed. Subsequent dissolution of the silica template by NaOH resulted in well dispersed nanoparticles with an average diameter of 3.6 ± 0.9 nm.

  • 82.
    Fager, Hanna
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Andersson, J. M.
    Seco Tools AB, SE-737 82 Fagersta, Sweden.
    Johansson, Mats
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Growth of Hard Amorphous Ti-Al-Si-N Thin Films by Cathodic Arc Evaporation2013In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 235, no 25, p. 376-385Article in journal (Refereed)
    Abstract [en]

    Ti(1−x−y)AlxSiyNz (0.02≤x≤0.46, 0.02≤y≤0.28, and 1.08≤z≤1.29) thin films were grown on cemented carbide substrates in an industrial scale cathodic arc evaporation system using Ti-Al-Si compound cathodes in a N2 atmosphere. The microstructure of the as-deposited films changes from nanocrystalline to amorphous by addition of Al and Si to TiN. Upon incorporation of 12 at% Si and 18 at% Al, the films assume an x-ray amorphous state. Post-deposition anneals show that the films are thermally stable up to 900 ◦C. The films exhibit age hardening up to 1000 ◦C with an increase in hardness from 21.9 GPa for as-deposited films to 31.6 GPa at 1000 ◦C. At 1100 ◦C severe out-diffusion of Co and W from the substrate occur, and the films recrystallize into c-TiN and w-AlN.

  • 83.
    Norrby, Niklas
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Lind, Hans
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Parakhonskiy, G
    University of Bayreuth, Germany .
    Johansson, M P.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Tasnadi, Ferenc
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Dubrovinsky, L S.
    University of Bayreuth, Germany .
    Dubrovinskaia, N
    University of Bayreuth, Germany .
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    High pressure and high temperature stabilization of cubic AlN in Ti0.60Al0.40N2013In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 113, no 5Article in journal (Refereed)
    Abstract [en]

    In the present work, the decomposition of unstable arc evaporated Ti0.6Al0.4N at elevated temperatures and quasihydrostatic pressures has been studied both experimentally and by first-principles calculations. High pressure and high temperature (HPHT) treatment of the samples was realized using the multi anvil press and diamond anvil cell techniques. The products of the HPHT treatment of Ti0.6Al0.4N were investigated using x-ray diffractometry and transmission electron microscopy. Complimentary calculations show that both hydrostatic pressure and high temperature stabilize the cubic phase of AlN, which is one of the decomposition products of Ti0.6Al0.4N. This is in agreement with the experimental results which in addition suggest that the presence of Ti in the system serves to increase the stability region of the cubic c-AlN phase. The results are industrially important as they show that Ti0.6Al0.4N coatings on cutting inserts do not deteriorate faster under pressure due to the cubic AlN to hexagonal AlN transformation.

  • 84.
    Zhu, Jianqiang
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Johansson Jöesaar, Mats P.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology. Seco Tools, Fagersta, Sweden.
    Polcik, Peter
    PLANSEE Composite Materials GmbH.
    Jensen, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Greczynski, Grzegorz
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Influence of Ti-Si cathode grain size on the cathodic arc process and resulting Ti-Si-N coatings2013In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 235, no 25, p. 637-647Article in journal (Refereed)
    Abstract [en]

    The influence of the Ti-Si cathode grain size on cathodic arc processes and resulting Ti-Si-N coating synthesis has been studied. 63 mm Ti-Si cathodes containing 20-25 at % Si with four dedicated grain size of ~8 µm, ~20 µm, ~110 µm, and ~600 µm were fabricated via spark plasma sintering or hot isostatic pressing. They were evaporated in 2 Pa nitrogen atmosphere in an industrial-scale arc deposition system and the Ti-Si-N coatings were grown at 50 A, 70 A, and 90 A arc current. The composition and microstructure of the virgin and worn cathode surfaces as well as the resulting coatings were characterized using optical and electron microscopy, x-ray diffraction, elastic recoil detection analysis, x-ray photoelectron spectroscopy, and nanoindentation. The results show that the existence of multiple phases with different work function values directly influences the cathode spot ignition behavior and also the arc movement and appearance. Specifically, there is a preferential erosion of the Ti5Si3-phase grains. By increasing the grain size of the virgin cathode, the preferential erosion is enhanced, such that the cathode surface morphology roughens substantially after 600 Ah arc discharging. The deposition rate of the Ti-Si-N coating is increased with decreasing grain size of the evaporated Ti-Si cathodes. The composition, droplet density, and droplet shape of the coatings are influenced by the arc movement, which is also shown to depend on the cathode grain size.

  • 85.
    Knutsson, Axel
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Ullbrand, Jennifer
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Rogström, Lina
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Norrby, Niklas
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Johnson, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Almer, J.
    Advanced Photon Source, Argonne National Laboratory, Argonne, USA.
    Johansson, M.P.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology. Seco Tools AB, Fagersta, Sweden.
    Jansson, B.
    Seco Tools AB, Fagersta, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Microstructure evolution during the isostructural decomposition of TiAlN: a combined in-situ small angle x-ray scattering and phase field study2013In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 113, no 21Article in journal (Refereed)
    Abstract [en]

    This paper describes details of the spinodal decomposition and coarsening in metastable cubic Ti0.33Al0.67N and Ti0.50Al0.50N coatings during isothermal annealing, studied by in-situ small angle x-ray scattering, in combination with phase field simulations. We show that the isostructural decomposition occurs in two stages. During the initial stage, spinodal decomposition, of the Ti0.50Al0.50N alloy, the phase separation proceeds with a constant compositional wavelength of ∼2.8 nm of the AlN- and TiN-rich domains. The time for spinodal decomposition depends on annealing temperature as well as alloy composition. After the spinodal decomposition, the coherent cubic AlN- and TiN-rich domains coarsen. The coarsening rate is kinetically limited by diffusion, which allowed us to estimate the diffusivity and activation energy of the metals to 1.4 × 10−6 m2 s−1 and 3.14 eV at−1, respectively.

  • 86.
    Ghafoor, Naureen
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Johnson, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Klenov, Dmitri
    FEI Company, Eindhoven, The Netherlands.
    Demeulemeester, Jelly
    École Polytechnique de Montréal, Canada.
    Desjardins, Patrick
    École Polytechnique de Montréal, Canada.
    Petrov, Ivan
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology. University of Illinois, Urbana, USA.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Nanolabyrinthine ZrAlN thin films by self-organization of interwoven single-crystal cubic and hexagonal phases2013In: APL Materials, ISSN 2166-532X, Vol. 1, no 2, p. 022105-1-022105-6Article in journal (Refereed)
    Abstract [en]

    Self-organization on the nanometer scale is a trend in materials research. Thermodynamic driving forces may, for example, yield chessboard patterns in metal alloys[Y. Ni and A. G. Khachaturyan, Nature Mater. 8, 410–414 (2009)] or nitrides [P. H.Mayrhofer, A. Horling, L. Karlsson, J. Sj ¨ ol¨ en, T. Larsson, and C. Mitterer, Appl. ´Phys. Lett. 83, 2049 (2003)] during spinodal decomposition. Here, we explore theZrN-AlN system, which has one of the largest positive enthalpies of mixing amongthe transition metal aluminum nitrides [D. Holec, R. Rachbauer, L. Chen, L. Wang,D. Luefa, and P. H. Mayrhofer, Surf. Coat. Technol. 206, 1698–1704 (2011); B.Alling, A. Karimi, and I. Abrikosov, Surf. Coat. Technol. 203, 883–886 (2008)].Surprisingly, a highly regular superhard (36 GPa) two-dimensional nanolabyrinthinestructure of two intergrown single crystal phases evolves during magnetron sputter thin film synthesis of Zr0.64Al0.36N/MgO(001). The self-organization is surfacedriven and the synergistic result of kinetic limitations, where the enthalpy reductionbalances both investments in interfacial and elastic energies.

  • 87.
    Knutsson, Axel
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Schramm, Isabella C.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology. Functional Materials, Department Materials Science, Saarland University, Saarbrücken, Germany.
    Asp Grönhagen, Klara
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Mücklich, F.
    Functional Materials, Department Materials Science, Saarland University, Saarbrücken, Germany.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Surface directed spinodal decomposition at TiAlN / TiN interfaces2013In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 113, no 11, p. 114305-1-114305-8Article in journal (Refereed)
    Abstract [en]

    In contrast to the monolithic c-Ti1-xAlxN, the isostructural spinodal decomposition to c-AlN and c-TiN of the c-Ti1-xAlxN/TiN multilayers have the same onset temperature regardless of composition (x=0.50 and 0.66). The onset is also located at a lower temperature compared to the monoliths with the same Al-content, revealed by differential scanning calorimetry. Zcontrast STEM imaging shows a decomposed structure of the multilayers at a temperature where it is not present in the monoliths. Atom probe tomography reveal the formation of an AlN-rich layer followed by a TiN-rich area parallel to the interface in the decomposed Ti0.34Al0.66N/TiN coating, consistent with surface directed spinodal decomposition. Phase field simulations predict such behavior and show that the surface directed spinodal decomposition is affected by in the internal interfaces, as deposited elemental fluctuations, coherency stresses and alloy composition.

  • 88.
    Björk, Emma M.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Söderlind, Fredrik
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Tuning the shape of mesoporous silica particles by alterations in parameter space: from rods to platelets2013In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 29, no 44, p. 13551-13561Article in journal (Refereed)
    Abstract [en]

    The knowledge of how to control the pore size and morphology of separated mesoporous silica particles is crucial for optimizing their performance in applications, such as molecular sieves and drug delivery systems. In this work, we have systematically studied the effects of various synthesis parameters to gain a deeper understanding of how particle morphologies can be altered. It was found that the morphology for isolated particles of SBA-15 type, with unusually short and wide pores, could be altered from rods to platelets by variations in the NH4F concentration. The pore length is nearly constant (similar to 300 nm) for the different morphologies, but the particle width is increasing from 200 nm to >3 mu m when decreasing the amount of NH4F, and the pore size can be tuned between 10 and 13 nm. Furthermore, other synthesis parameters such as heptane concentration, pH, silica precursor, and additions of ions have also been studied. The trend regarding particle width is independent of heptane concentration, at the same time as heptane increases the particle length up to a plateau value of similar to 500 nm. In all, parameters controlling particle width, length, and pore size have been separated in order to evaluate their function in the particle formation. Additionally, it was found that the formation time of the particles is strongly affected by the fluoride ion concentration, and a mechanism for particle formation for this system, where micelles transform from a foam, to multilamellar vesicles, and finally to cylindrical micelles, is suggested.

  • 89.
    Tasnadi, Ferenc
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Ab initio elastic tensor of cubic Ti0.5Al0.5N alloys: Dependence of elastic constants on size and shape of the supercell model and their convergence2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 14, p. 144112-Article in journal (Refereed)
    Abstract [en]

    In this study we discuss the performance of the special quasirandom structure (SQS) method in predicting the elastic properties of B1 (rocksalt) Ti0.5Al0.5N alloy. We use a symmetry-based projection technique, which gives the closest cubic approximate of the elastic tensor and allows us to align the SQSs of different shapes and sizes for a comparison in modeling elastic tensors. We show that the derived closest cubic approximate of the elastic tensor converges faster with respect to SQS size than the elastic tensor itself. That establishes a less demanding computational strategy to achieve convergence for the elastic constants. We determine the cubic elastic constants (C-ij) and Zeners type elastic anisotropy (A) of Ti0.5Al0.5N. Optimal supercells, which capture accurately both the configurational disorder and cubic symmetry of elastic tensor, result in C-11 = 447 GPa, C-12 = 158 GPa, and C-44 = 203 GPa with 3% of error and A = 1.40 with 6% of error. In addition, we establish the general importance of selecting proper SQS with symmetry arguments to reliably model elasticity of alloys. We suggest the calculation of nine elastic tensor elements: C-11, C-22, C-33, C-12, C-13, C-23, C-44, C-55, and C-66, to analyze the performance of SQSs and predict elastic constants of cubic alloys. The described methodology is general enough to be extended for alloys with other symmetry at arbitrary composition.

  • 90.
    Eriksson, Anders
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Jensen, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Näslund, Lars-Åke
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Johansson, Mats
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Sjölen, J.
    Seco Tools AB, Fagersta, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Arc deposition of Ti–Si–C–N thin films from binary and ternary cathodes — Comparing sources of C2012In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 213, p. 145-154Article in journal (Refereed)
    Abstract [en]

    Ti–Si–C–N thin films with composition of 1–11 at.% Si and 1–20 at.% C have been deposited onto cemented carbide substrates by arcing Ti–Si cathodes in a CH4 + N2 gas mixture and, alternatively, through arcing Ti–Si–C cathodes in N2. Films of comparable compositions from the two types of cathodes have similar structure and properties. Hence, C can be supplied as either plasma ions generated from the cathode or atoms from the gas phase with small influence on the structural evolution. Over the compositional range obtained, the films were dense and cubic-phase nanocrystalline, as characterized by X-ray diffraction, ion beam analysis, and scanning and transmission electron microscopy. The films have high hardness (30–40 GPa by nanoindentation) due to hardening from low-angle grain boundaries on the nanometer scale and lattice defects such as growth-induced vacancies and alloying element interstitials.

  • 91.
    Rogström, Lina
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Ahlgren, Mats
    Sandvik Tooling AB, 126 80 Stockholm, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Auto-organizing ZrAlN/ZrAlTiN/TiN multilayers2012In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 520, no 21, p. 6451-6454Article in journal (Refereed)
    Abstract [en]

    The structural evolution during annealing of arc evaporated ZrAlN/ZrN andZrAlN/TiN multilayers is studied. On annealing, ZrN- and AlN-rich domains form within the ZrAlN sublayers. In the ZrAlN/TiN film, interdiffusion at the ZrAlN/TiN interfaces cause formation of a new cubic Zr(Al,Ti)N phase when annealed at temperatures above 900 C. The formation of this metastable phase results in a substantial increase in hardness of the film, which is retained to annealing temperatures of 1100 C. In the ZrAlN/ZrN film no secondary phases are formed and for annealing at temperatures above 800 C grain growth of the ZrN grains results in decreased hardness.

  • 92.
    Forsén, Rikard
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Johansson, Mats
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Decomposition and phase transformation in TiCrAlN thin coatings2012In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, ISSN 0734-2101, E-ISSN 1520-8559, Vol. 30, no 6Article in journal (Refereed)
    Abstract [en]

    Phase transformations and mechanisms that yield enhanced high temperature mechanical properties of metastable solid solutions of cubic (c)-(TixCryAlz)N coatings are discussed in this paper. Coatings grown by reactive arc evaporation technique with metal composition range y<17 at. % and 45<z<62 at. % are studied and compared with the parent TiAlN material system. The coatings exhibit age hardening up to 1000 ºC which is higher compared to what is observed for TiAlN. In addition, the coatings show a less pronounced hardness decrease when hexagonal (h)-AlN is formed compared to TiAlN. The improved thermal stability is discussed in terms of a lowered coherency stress and a lowered enthalpy of mixing due to the addition of Cr, which results in improved functionality in the working temperature range of 850-1000 ºC of for example cutting tools. Upon annealing up to 1400 ºC the coatings decompose into c-TiN, bcc-Cr and h-AlN. The decomposition takes place via several intermediate phases, c-CrAlN, c-TiCrN and hexagonal (β)-Cr2N. The microstructure  evolution investigated at different stages of spinodal decomposition and phase transformation is correlated to the thermal response and mechanical hardness of the coatings.

  • 93.
    Stjernberg, Jesper
    et al.
    Luleå University of Technology.
    Ion, John C
    Luleå University of Technology.
    Antti, Marta-Lena
    Luleå University of Technology.
    Nordin, Lars-Olof
    LKAB.
    Lindblom, Bo
    LKAB.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Extended studies of degradation mechanisms in the refractory lining of a rotary kiln for iron ore pellet production2012In: Journal of the European Ceramic Society, ISSN 0955-2219, E-ISSN 1873-619X, Vol. 32, no 8, p. 1519-1528Article in journal (Refereed)
    Abstract [en]

    Changes, over a period of 8 years, in the chemical composition and morphology of deposit and lining materials in a production rotary kiln for iron ore pellet manufacture are described. The following have been studied: two types of refractory brick used as lining material; deposited chunk materials from the lining; the interaction zones between deposits and linings. Morphological changes at the deposit/lining interface, and the active chemical reactions, are established. Larger hematite grains in the deposit material (5-50 mu m) primarily remain at the original deposit/lining interface. The remainder penetrates fissures, voids and brick joints, forms a laminar structure with corundum from the bricks, and migrates in grains in the lining material. Potassium penetrates more deeply into the bricks than hematite, resulting in the formation of kalsilite, leucite and potassium beta-alumina, which contribute to degradation of the lining.

  • 94.
    Gustafsson, Hanna
    et al.
    Chalmers University of Technology, Department of Chemical and Biological Engineering.
    Johannsson, Emma
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Barrabino, Albert
    Chalmers University of Technology, Department of Chemical and Biological Engineering.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Holmberg, Krister
    Chalmers University of Technology, Department of Chemical and Biological Engineering.
    Immobilization of lipase from Mucor miehei and Rhizopus oryzae into mesoporous silica - The effect of varied particle size and morphology2012In: Colloids and Surfaces B: Biointerfaces, ISSN 0927-7765, E-ISSN 1873-4367, Vol. 100, p. 22-30Article in journal (Refereed)
    Abstract [en]

    Immobilization of enzymes usually improves the recyclability and stability and can sometimes also improve the activity compared to enzymes free in solution. Mesoporous silica is a widely studied material as host for immobilized enzymes because of its large internal surface area and tunable pores. It has previously been shown that the pore size is critical both for the loading capacity and for the enzymatic activity; however, less focus has been given to the influence of the particle size. In this work the effect of particle size and particle morphology on the immobilization of lipase from Mucor miehei and Rhizopus oryzae have been investigated. Three kinds of mesoporous silica, all with 9 nm pores but with varying particle size (1000 nm, 300 nm and 40 nm) have been synthesized and were used as host for the lipases. The two lipases, which have the same molecular size but widely different isoelectric points, were immobilized into the silica particles at varied pH values within the interval 5 to 8. The 300 nm particles were proven to be the most suitable carrier with respect to specific activity for both enzymes. The lipase from Mucor miehei was more than four times as active when immobilized at pH 8 compared to free in solution whereas the difference was less pronounced for the Rhizopus oryzae lipase.

  • 95.
    Rogström, Lina
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Johansson, Mats
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology. Seco Tools AB, 737 82 Fagersta, Sweden.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Influence of chemical composition and deposition conditions on microstructure evolution during annealing of arc evaporated ZrAlN thin films2012In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, ISSN 0734-2101, E-ISSN 1520-8559, Vol. 30, no 3, p. 031504-Article in journal (Refereed)
    Abstract [en]

    The influence of substrate bias and chemical composition on the microstructure and hardness of arc evaporated Zr1−xAlxN films with 0.12 < x < 0.74 is investigated. A cubic ZrAlN phase is formed at low aluminum contents (x < 0.38) whereas for a high Al-content, above x=0.70, a single-phase hexagonal structure is obtained. For intermediate Al-contents, a two-phase structure is formed. The cubic structured films exhibit higher hardness than the hexagonal structured ones. A low bias results in N-rich films with a partly defect-rich microstructure while a higher substrate bias decreases the grain size and increases the residual stress in the cubic ZrAlN films. Recrystallization and out-diffusion of nitrogen from the lattice in the cubic ZrAlN films takes place during annealing at 800 C, which results in an increased hardness. The cubic ZrAlN phase is stable to annealing temperatures of 1000 C while annealing at higher temperature results in nucleation and growth of hexagonal AlN. In the high Al-content ZrAlN films, formation of ZrN- and AlN-rich domains within the hexagonal lattice during annealing at 1000 C improves the mechanical properties.

  • 96.
    Ballem, Mohamed A.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Zhang, Xuanjun
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Applied Physics.
    Johansson, Emma M.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Córdoba, José M.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Low Temperature Nanocasting of Ultrafine Hematite Nanoparticles using Mesoporous Silica Molds2012In: Powder Technology, ISSN 0032-5910, E-ISSN 1873-328X, Vol. 217, p. 269-273Article in journal (Refereed)
    Abstract [en]

    Iron oxide (α-Fe2O3) nanoparticles with very small size, high crystallinity, and narrow size distribution were synthesized by infiltration of Fe(NO3)3.9H2O as an oxide precursor into mesoporous silica (SBA-15 and SBA-16) molds using a wetimpregnation technique. High resolution transmission electron microscopy shows that during the hydrothermal treatment of the precursor at 140 °C for 2 days, stable α-Fe2O3 nanoparticles inside the silica pores are formed. Subsequent leaching out of the silica template by NaOH resulted in well dispersed nanoparticles with an average diameter of ~ 4 nm.

  • 97.
    Lauridsen, Jonas
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Lu, Jun
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Knutsson, A
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Mannerbro, R
    ABB Components, Sweden.
    Andersson, A M
    ABB Corp Research.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Microstructural and Chemical Analysis of AgI Coatings Used as a Solid Lubricant in Electrical Sliding Contacts2012In: Tribology letters, ISSN 1023-8883, E-ISSN 1573-2711, Vol. 46, no 2, p. 187-193Article in journal (Refereed)
    Abstract [en]

    AgI coatings have been deposited by electroplating on Ag-plated Cu coupons. Electron microscopy shows that the coatings consist of weakly agglomerated AgI grains. X-ray diffraction, differential scanning calorimetry, thermogravimetry, and mass spectrometry show that the AgI exhibits a reversible transformation from hexagonal to cubic phase at 150 A degrees C. AgI starts to decompose at 150 A degrees C with an accelerating rate up to the AgI melting temperature (555 A degrees C), where a complex-bonded hydroxide evaporates. Ag pin-on-disk testing shows that the iodine addition to Ag decreases the friction coefficient from 1.2 to similar to 0.4. The contact resistance between AgI and Ag becomes less than 100 mu I (c) after similar to 500 operations as the AgI deagglomerates, and Ag is exposed on the surface and remains low during at least 10,000 reciprocating operations. This makes AgI suitable as a solid lubricant in electrical contacts.

  • 98.
    Rogström, Lina
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Ahlgren, Mats
    Sandvik Tooling AB, 126 80 Stockholm, Sweden.
    Almer, J.
    Advanced Photon Source, Argonne National Laboratory, Argonne, IL, 60439 USA.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Phase transformations in nanocomposite ZrAlN thin films during annealing2012In: Journal of Materials Research, ISSN 0884-2914, E-ISSN 2044-5326, Vol. 27, no 13, p. 1716-1724Article in journal (Refereed)
    Abstract [en]

    Nanocomposite Zr0.52Al0.48N1.11 thin films consisting of crystalline grains surrounded by an amorphous matrix were deposited using cathodic arc evaporation. The structure evolution after annealing of the films was studied using high-energy x-ray scattering and transmission electron microscopy. The mechanical properties were characterized by nanoindentation on as-deposited and annealed films. After annealing in temperatures of 1050-1400 C nucleation and grain growth of cubic ZrN takes place in the film. This increases the hardness, which reaches a maximum while parts of the film remain amorphous. Grain growth of the hexagonal AlN phase occurs above 1400 C.

  • 99.
    Norrby, Niklas
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Johansson, Mats
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    M’Saoubi, Rachid
    Seco Tools AB, Fagersta, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Pressure and temperature effects on the decomposition of arc evaporated Ti0.6Al0.4N coatings during metal cutting2012In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 209, p. 203-207Article in journal (Refereed)
    Abstract [en]

    The isostructural decomposition of arc evaporated Ti0.6Al0.4N coatings at the elevated temperatures and high stresses occurring during metal cutting have been studied. Comparisons are made with short time (t=10 min) anneals at temperatures typical for steel turning operations. The evolution of the decomposed domain sizes are studied by analytical transmission electron microscopy from samples originating from the rake face. Temperature and force measurements during turning allowed for separation of the effects of the temperature and stresses on domain size evolution. The results show a peak temperature of around 900 °C and a peak normal stress of around 2 GPa during cutting. The overall domain size is larger after cutting compared to the annealed sample at the same temperature. The results suggest that pressures generated during cutting promote coherent isostructural decomposition which is in line with theoretical studies but for considerably higher pressures.

  • 100.
    Sen Karaman, Didem
    et al.
    Abo Akad University, Finland .
    Desai, Diti
    Abo Akad University, Finland Maharaja Sayajirao University of Baroda, India .
    Senthilkumar, Rajendran
    Abo Akad University, Finland .
    Johansson, Emma
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    Ratts, Natalie
    Abo Akad University, Finland Abo Akad University, Finland Abo Akad University, Finland University of Turku, Finland .
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, The Institute of Technology.
    E Eriksson, John
    Abo Akad University, Finland .
    Sahlgren, Cecilia
    Abo Akad University, Finland Abo Akad University, Finland University of Turku, Finland .
    Toivola, Diana M.
    Abo Akad University, Finland Turku Centre Disease Modeling, Finland .
    Rosenholm, Jessica M.
    Abo Akad University, Finland .
    Shape engineering vs organic modification of inorganic nanoparticles as a tool for enhancing cellular internalization2012In: Nanoscale Research Letters, ISSN 1931-7573, E-ISSN 1556-276X, Vol. 7, no 358Article in journal (Refereed)
    Abstract [en]

    In nanomedicine, physicochemical properties of the nanocarrier affect the nanoparticles pharmacokinetics and biodistribution, which are also decisive for the passive targeting and nonspecific cellular uptake of nanoparticles. Size and surface charge are, consequently, two main determining factors in nanomedicine applications. Another important parameter which has received much less attention is the morphology (shape) of the nanocarrier. In order to investigate the morphology effect on the extent of cellular internalization, two similarly sized but differently shaped rod-like and spherical mesoporous silica nanoparticles were synthesized, characterized and functionalized to yield different surface charges. The uptake in two different cancer cell lines was investigated as a function of particle shape, coating (organic modification), surface charge and dose. According to the presented results, particle morphology is a decisive property regardless of both the different surface charges and doses tested, whereby rod-like particles internalized more efficiently in both cell lines. At lower doses whereby the shape-induced advantage is less dominant, charge-induced effects can, however, be used to fine-tune the cellular uptake as a prospective secondary uptake regulator for tight dose control in nanoparticle-based drug formulations.

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