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Chen, Y.-H., Roa, J. J., Chen, Y.-H., Johansson-Jõesaar, M. P., Andersson, J. M., Anglada, M. J., . . . Rogström, L. (2018). Enhanced thermal stability and fracture toughness of TiAlN coatings by Cr, Nb and V-alloying. Surface & Coatings Technology, 342, 85-93
Open this publication in new window or tab >>Enhanced thermal stability and fracture toughness of TiAlN coatings by Cr, Nb and V-alloying
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2018 (English)In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 342, p. 85-93Article in journal (Refereed) Published
Abstract [en]

The effect of metal alloying on mechanical properties including hardness and fracture toughness were investigated in three alloys, Ti 0.33Al0.50(Me) 0.17N (Me = Cr, Nb and V), and compared to Ti0.50Al0.50N, in the as-deposited state and after annealing. All studied alloys display similar as-deposited hardness while the hardness evolution during annealing is found to be connected to phase transformations, related to the alloy’s thermal stability. The most pronounced hardening was observed in Ti0.50Al0.50N, while all the coatings with additional metal elements sustain their hardness better and they are harder than Ti0.50Al0.50N after annealing at 1100 °C. Fracture toughness properties were extracted from scratch tests. In all tested conditions, as-deposited and annealed at 900 and 1100 °C, Ti0.33Al0.50Nb0.17N show the least surface and sub-surface damage when scratched despite the differences in decomposition behavior and h-AlN formation. Theoretically estimated ductility of phases existing in the coatings correlates well with their crack resistance. In summary, Ti0.33Al0.50Nb0.17N is the toughest alloy in both as-deposited and post-annealed states.

Place, publisher, year, edition, pages
Elsevier, 2018
Keywords
Thermal stability, Quaternary transition metal nitrides, Scratch test, Fracture toughness, Arc evaporation
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-147842 (URN)10.1016/j.surfcoat.2018.02.059 (DOI)000440120700010 ()2-s2.0-85042726396 (Scopus ID)
Available from: 2018-05-15 Created: 2018-05-15 Last updated: 2018-08-16Bibliographically approved
Atakan, A., Erdtman, E., Mäkie, P., Ojamäe, L. & Odén, M. (2018). Time evolution of the CO2 hydrogenation to fuels over Cu-Zr-SBA-15 catalysts. Journal of Catalysis, 362, 55-64
Open this publication in new window or tab >>Time evolution of the CO2 hydrogenation to fuels over Cu-Zr-SBA-15 catalysts
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2018 (English)In: Journal of Catalysis, ISSN 0021-9517, E-ISSN 1090-2694, Vol. 362, p. 55-64Article in journal (Refereed) Published
Abstract [en]

Time evolution of catalytic CO2 hydrogenation to methanol and dimethyl ether (DME) has been investigated in a high-temperature high-pressure reaction chamber where products accumulate over time. The employed catalysts are based on a nano-assembly composed of Cu nanoparticles infiltrated into a Zr doped SiOx mesoporous framework (SBA-15): Cu-Zr-SBA-15. The CO2 conversion was recorded as a function of time by gas chromatography-mass spectrometry (GC-MS) and the molecular activity on the catalyst’s surface was examined by diffuse reflectance in-situ Fourier transform infrared spectroscopy (DRIFTS). The experimental results showed that after 14 days a CO2 conversion of 25% to methanol and DME was reached when a DME selective catalyst was used which was also illustrated by thermodynamic equilibrium calculations. With higher Zr content in the catalyst, greater selectivity for methanol and a total 9.5% conversion to methanol and DME was observed, yielding also CO as an additional product. The time evolution profiles indicated that DME is formed directly from methoxy groups in this reaction system. Both DME and methanol selective systems show the thermodynamically highest possible conversion.

Keywords
Cu-Zr-SBA-15, CO2 hydrogenation, Catalysis, Time evolution, Thermodynamics, Methanol, Dimethyl ether
National Category
Nano Technology Physical Chemistry
Identifiers
urn:nbn:se:liu:diva-147297 (URN)10.1016/j.jcat.2018.03.023 (DOI)000432770900007 ()
Note

Funding agencies: EUs Erasmus-Mundus program (The European School of Materials Doctoral Programme - DocMASE); Knut och Alice Wallenbergs Foundation [KAW 2012.0083]; Swedish Government Strategic Research Area (SFO Mat LiU) [2009 00971]; Swedish Energy Agency [42022-1]

Available from: 2018-04-16 Created: 2018-04-16 Last updated: 2018-06-14Bibliographically approved
Schramm, I. C., Pauly, C., Johansson Jõesaar, M. P., Slawik, S., Suarez, S., Mücklich, F. & Odén, M. (2017). Effects of nitrogen vacancies on phase stability and mechanical properties of arc deposited (Ti0.52Al0.48)Ny (y<1) coatings. Surface & Coatings Technology, 330(Supplement C), 77-86
Open this publication in new window or tab >>Effects of nitrogen vacancies on phase stability and mechanical properties of arc deposited (Ti0.52Al0.48)Ny (y<1) coatings
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2017 (English)In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 330, no Supplement C, p. 77-86Article in journal (Refereed) Published
Abstract [en]

Nitrogen sub-stoichiometric (Ti0.52Al0.48)Ny (0.92 ≥ y  ≥ 0.46) coatings were grown in a mixed Ar/N2 atmosphere by cathodic arc deposition on cemented carbide (WC/Co-based) substrates. The coatings present a columnar structure with decreasing column widths from 250 to 60nm, due to a corresponding reduced N content, accompanied by changes in preferred orientation from 200 to 111 to 220. Among these, coatings prepared with 0.92≥y≥0.75 exhibit spinodal decomposition and consequently age hardening at elevated temperatures. A reduced N content upshifts the hardness maximum by >300 °C. For these samples, the high temperature treatment resulted in interdiffusion of substrate elements, Co and C, mainly along column boundaries. Nevertheless, no detrimental effect in the hardness could be correlated. Conversely, a low N content sample (y=0.46) presents significant lattice diffusion of substrate elements Co, C, W, and Ta in the coating. In this case, the substrate elements are present throughout the coating, forming additional phases such as c-Ti(C,N), c-Co(Al,Ti,W), and c-(Ti,W,Ta)(C,N), with an observed increased hardness from 16 to 25GPa. We suggest that the substitution of nitrogen by carbon and the solution of W and Ta in c-TiN are responsible for the observed hardening. Our investigation shows the potential of sub-stoichiometric (Ti1-xAlx)Ny coatings for high temperature applications such as cutting tools and puts forth corresponding criteria for N content selection.

Place, publisher, year, edition, pages
Elsevier, 2017
Keywords
TiAlN, Thin films, Nitrogen vacancies, Spinodal decomposition, Age hardening
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-142115 (URN)10.1016/j.surfcoat.2017.09.043 (DOI)000414819700010 ()2-s2.0-85030314026 (Scopus ID)
Note

Funding agencies: European Unions Erasmus Mundus doctoral program DocMASE; Swedish Research Council [621-2012-4401]; Swedish Government Strategic Research Area grant AFM - SFO MatLiU [2009-00971]; VINNOVA (M - Era.net project MC2 grant) [2013-02355]; DFG [INST 256/298-1 FU

Available from: 2017-10-23 Created: 2017-10-23 Last updated: 2018-01-03Bibliographically approved
Syed, B., Zhu, J., Polcik, P., Kolozsvari, S., Håkansson, G., Johnson, L., . . . Odén, M. (2017). Morphology and microstructure evolution of Ti-50 at.% Al cathodes during cathodic arc deposition of Ti-Al-N coatings. Journal of Applied Physics, 121(24), Article ID 245309 (2017).
Open this publication in new window or tab >>Morphology and microstructure evolution of Ti-50 at.% Al cathodes during cathodic arc deposition of Ti-Al-N coatings
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2017 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 121, no 24, article id 245309 (2017)Article in journal (Refereed) Published
Abstract [en]

Today's research on the cathodic arc deposition technique and coatings therefrom primarily focuses on the effects of, e.g., nitrogen partial pressure, growth temperature, and substrate bias. Detailed studies on the morphology and structure of the starting material—the cathode—during film growth and its influence on coating properties at different process conditions are rare. This work aims to study the evolution of the converted layer, its morphology, and microstructure, as a function of the cathode material grain size during deposition of Ti-Al-N coatings. The coatings were reactively grown in pure N2discharges from powder metallurgically manufactured Ti-50 at.% Al cathodes with grain size distribution averages close to 1800, 100, 50, and 10 μm, respectively, and characterized with respect to microstructure, composition, and mechanical properties. The results indicate that for the cathode of 1800 μm grain size the disparity in the work function among parent phases plays a dominant role in the pronounced erosion of Al, which yields the coatings rich in macro-particles and of high Al content. We further observed that a reduction in the grain size of Ti-50 at.% Al cathodes to 10 μm provides favorable conditions for self-sustaining reactions between Ti and Al phases upon arcing to form γ phase. The combination of self-sustaining reaction and the arc process not only result in the formation of hole-like and sub-hole features on the converted layer but also generate coatings of high Al content and laden with macro-particles.

Place, publisher, year, edition, pages
Melville, New York 11747-4300: American Institute of Physics (AIP), 2017
Keywords
cathodic arc, Ti-Al-N, metallurgy, work function, cohesive energy, coatings, microsturcture, Ti-50 at.% Al
National Category
Materials Engineering
Identifiers
urn:nbn:se:liu:diva-139116 (URN)10.1063/1.4990425 (DOI)000430928300011 ()2-s2.0-85021732715 (Scopus ID)
Projects
FunMat
Funder
VINNOVA
Available from: 2017-07-02 Created: 2017-07-02 Last updated: 2018-05-23Bibliographically approved
Atakan, A., Mäkie, P., Söderlind, F., Keraudy, J., Johansson, E. & Odén, M. (2017). Synthesis of a Cu-infiltrated Zr-doped SBA-15 catalyst for CO2 hydrogenation into methanol and dimethyl ethert. Physical Chemistry, Chemical Physics - PCCP, 19(29), 19139-19149
Open this publication in new window or tab >>Synthesis of a Cu-infiltrated Zr-doped SBA-15 catalyst for CO2 hydrogenation into methanol and dimethyl ethert
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2017 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 19, no 29, p. 19139-19149Article in journal (Refereed) Published
Abstract [en]

A catalytically active nanoassembly comprising Cu-nanoparticles grown on integrated and active supports (large pore Zr-doped mesoporous SBA-15 silica) has been synthesized and used to promote CO2 hydrogenation. The doped mesoporous material was synthesized using a sal-gel method, in which the pore size was tuned between 11 and 15 nm while maintaining a specific surface area of about 700 m(2) g (1). The subsequent Cu nanoparticle growth was achieved by an infiltration process involving attachment of different functional groups on the external and internal surfaces of the mesoporous structure such that 7-10 nm sized Cu nanoparticles grew preferentially inside the pores. Chemisorption showed improved absorption of both CO2 and H-2 for the assembly compared to pure SBA-15 and 15% of the total CO2 was converted to methanol and dimethyl ether at 250 degrees C and 33 bar.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY, 2017
National Category
Materials Chemistry
Identifiers
urn:nbn:se:liu:diva-139804 (URN)10.1039/c7cp03037a (DOI)000406334300033 ()28702581 (PubMedID)
Note

Funding Agencies|EUs Erasmus-Mundus program; Swedish Research Council; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [SFO-Mat-LiU 11 2009-00971]; Knut och Alice Wallenbergs Foundation [KAW 2012.0083]

Available from: 2017-08-17 Created: 2017-08-17 Last updated: 2018-04-16
Barrirero, J., Li, J., Engstler, M., Ghafoor, N., Schumacher, P., Odén, M. & Muecklich, F. (2016). Cluster formation at the Si/liquid interface in Sr and Na modified Al-Si alloys. Scripta Materialia, 117, 16-19
Open this publication in new window or tab >>Cluster formation at the Si/liquid interface in Sr and Na modified Al-Si alloys
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2016 (English)In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 117, p. 16-19Article in journal (Refereed) Published
Abstract [en]

Atom probe tomography was used to compare Na and Sr modified Al-Si hypoeutectic alloys. Both Na and Sr promote the formation of nanometre-sized clusters in the Si eutectic phase. Compositional analyses of the clusters show an Al:Sr ratio of 2.92 +/- 0.46 and an Al:Na ratio of 1.07 +/- 0.23. It is proposed that SrAl2Si2 and NaAlSi clusters are formed at the Si/liquid interface and take part in the modification process by altering the eutectic Si growth.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD, 2016
Keywords
Eutectic solidification; Atom probe tomography; Aluminium alloys; Eutectic modification; Transmission electron microscopy
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-127548 (URN)10.1016/j.scriptamat.2016.02.018 (DOI)000373547500004 ()
Note

Funding Agencies|German Federal Ministry of Economics and Technology [AiF 17204 N]; European Regional Development Fund (AME-Lab) [C/4-EFRE-13/2009/Br]; German Research Foundation (DFG); Federal State Government of Saarland [INST 256/298-1 FUGG]; Erasmus Mundus Doctoral Programme DocMASE of the European Commission [FPA 2011-0020]; VINNOVA Strategic Faculty Grant VINNMER Marie Curie Chair [2011-03464]; Major International (Regional) Joint Research Project from China [51420105005]

Available from: 2016-05-04 Created: 2016-05-03 Last updated: 2017-11-30
Wang, F., Abrikosov, I., Simak, S., Odén, M., Muecklich, F. & Tasnadi, F. (2016). Coherency effects on the mixing thermodynamics of cubic Ti1-xAlxN/TiN(001) multilayers. PHYSICAL REVIEW B, 93(17), 174201
Open this publication in new window or tab >>Coherency effects on the mixing thermodynamics of cubic Ti1-xAlxN/TiN(001) multilayers
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2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 17, p. 174201-Article in journal (Refereed) Published
Abstract [en]

In this work, we discuss the mixing thermodynamics of cubic (B1) Ti1-xAlxN/TiN(001) multilayers. We show that interfacial effects suppress the mixing enthalpy compared to bulk Ti1-xAlxN. The strongest stabilization occurs for compositions in which the mixing enthalpy of bulk Ti1-xAlxN has its maximum. The effect is split into a strain and an interfacial (or chemical) contribution, and we show that both contributions are significant. An analysis of the local atomic structure reveals that the Ti atoms located in the interfacial layers relax significantly different from those in the other atomic layers of the multilayer. Considering the electronic structure of the studied system, we demonstrate that the lower Ti-site projected density of states at epsilon(F) in the Ti1-xAlxN/TiN multilayers compared to the corresponding monolithic bulk explains a decreased tendency toward decomposition.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC, 2016
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-129166 (URN)10.1103/PhysRevB.93.174201 (DOI)000375990200003 ()
Note

Funding Agencies|Swedish Foundation for Strategic Research (SSF) project SRL [10-0026]; Erasmus Mundus Joint European Doctoral Programme DocMASE; Multiscale computational-design of novel hard nanostructure coatings; Swedish Research Council (VR) [2015-04391, 621-2012-4401, 2014-4750]; Grant of Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Tomsk State University Academic D. I. Mendeleev Fund Program [8.1.18.2015]; LiLi-NFM; Swedish Government Strategic Research Area Grant in Materials Science

Available from: 2016-06-13 Created: 2016-06-13 Last updated: 2018-02-09
Shulumba, N., Raza, Z., Hellman, O., Janzén, E., Abrikosov, I. & Odén, M. (2016). Impact of anharmonic effects on the phase stability, thermal transport, and electronic properties of AlN. Physical Review B, 94(10), Article ID 104305.
Open this publication in new window or tab >>Impact of anharmonic effects on the phase stability, thermal transport, and electronic properties of AlN
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2016 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 94, no 10, article id 104305Article in journal (Refereed) Published
Abstract [en]

Wurtzite aluminium nitride is a technologically important wide band gap semiconductor with an unusually high thermal conductivity, used in optical applications and as a heatsink substrate. Many of its properties depend on an accurate description of its lattice dynamics, which have thus far only been captured in the quasiharmonic approximation. In this work, we demonstrate that anharmonicity has a considerable impact on its phase stability and transport properties, since anharmonicity is much stronger in the rocksalt phase. We compute a pressure-temperature phase diagram of AlN, demonstrating that the rocksalt phase is stabilised by increasing temperature, with respect to the wurtzite phase. We demonstrate that including anharmonicity, we can recover the thermal conductivity of the wurtzite phase (320 Wm−1K−1 under ambient conditions), and compute the hitherto unknown thermal conductivity of the rocksalt phase (96 Wm−1K−1). We also show that the electronic band gap decreases with temperature. These findings provide further evidence that anharmonic effects cannot be ignored in high temperature applications.

National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-122955 (URN)10.1103/PhysRevB.94.104305 (DOI)000384061100003 ()
Note

Funding agencies; Swedish Research Council (VR programs) [2015-04391, 621-2012-4401]; Swedish Foundation for Strategic Research (SSF program) [SRL10-0026]; VINNOVA [M-Era.net Project] [2013-02355 (MC2)]; Swedish Research Council VR program [637-2013-7296]; Swedish Foundati

Available from: 2015-11-30 Created: 2015-11-30 Last updated: 2017-12-01Bibliographically approved
Yang, J., Odén, M., Johansson-Joesaar, M. P. & Llanes, L. (2016). Influence of substrate microstructure and surface finish on cracking and delamination response of TiN-coated cemented carbides. Wear, 352-353, 102-111
Open this publication in new window or tab >>Influence of substrate microstructure and surface finish on cracking and delamination response of TiN-coated cemented carbides
2016 (English)In: Wear, ISSN 0043-1648, E-ISSN 1873-2577, Vol. 352-353, p. 102-111Article in journal (Refereed) Published
Abstract [en]

The cracking and delamination of TiN-coated hardmetals (WC-Co cemented carbides) when subjected to Brale indentation were studied. Experimental variables were substrate microstructure related to low (6 wt% Co) and medium (13 wt% Co) binder content, and surface finishes associated with grinding and polishing stages before film deposition. Brale indentation tests were conducted on both coated and uncoated hardmetals. Emphasis has been placed on assessing substrate microstructure and subsurface finish effects on load levels at which cracking and delamination phenomena emerge, the type of cracking pattern developed, and how fracture mechanisms evolve with increasing load. It is found that polished and coated hardmetals are more brittle (radial cracking) and the adhesion strength (coating delamination) diminishes with decreasing binder content. Such a response is discussed on the basis of the influence of intrinsic hardness/brittleness of the hardmetal substrate on both cracking at the subsurface level and effective stress state, particularly regarding changes in shear stress component. Grinding promotes delamination compared to the polished condition, but strongly inhibits radial cracking. This is a result of the interaction between elastic-plastic deformation imposed during indentation and several grinding-induced effects: remnant compressive stress field, pronounced surface texture and micro cracking within a thin altered subsurface layer. As a consequence, coating spallation prevails over radial cracking as the main mechanism for energy dissipation in ground and coated hardmetals. (C) 2016 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE SA, 2016
Keywords
Coated hardmetal; Brale indentation technique; Cracking; Delamination; Substrate microstructure; Substrate surface finish
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-127252 (URN)10.1016/j.wear.2016.02.004 (DOI)000372722000012 ()
Note

Funding Agencies|Spanish MINECO [MAT 2012-34602]; Erasmus Mundus joint European Doctoral Programme DocMASE

Available from: 2016-04-20 Created: 2016-04-19 Last updated: 2018-03-23
Johnson, L., Ghafoor, N., Thuvander, M., Stiller, K., Odén, M. & Hultman, L. (2016). Self-organized Nanostructuring in Zr0.64Al0.36N Thin Films Studied by Atom Probe Tomography. Thin Solid Films, 233-238
Open this publication in new window or tab >>Self-organized Nanostructuring in Zr0.64Al0.36N Thin Films Studied by Atom Probe Tomography
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2016 (English)In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, p. 233-238Article in journal (Refereed) Published
Abstract [en]

We have applied atom probe tomography (apt) to analyze the selforganized structure of wear-resistant Zr0.64Al0.36N thin films grown by magnetron sputtering. Transmission electron microscopy shows that these films grow as a two-dimensional nanocomposite, consisting of interleaved lamellae in a labyrinthine structure, with a size scale of ∼ 5 nm. The structure was recovered in the Al apt signal, while the Zr and N data lacked structural information due to severe local magnification effects. The onset of the self-organized growth was observed to occur locally by nucleation, at 5-8 nm from the MgO substrate, after increasing Zr-Al compositional fluctuations. Finally, it was observed that the self-organized growth mode could be perturbed by renucleation of ZrN.

Place, publisher, year, edition, pages
Elsevier, 2016
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-84258 (URN)10.1016/j.tsf.2016.07.034 (DOI)000381939700037 ()
Note

Funding agencies: VINN Excellence Center on Functional Nanoscale Materials; Swedish Research Council; Swedish Government Strategic Faculty Grant in Materials Science (SFO Mat-LiU) at Linkoping University; Swedish Governmental Agency for Innovation Systems (Vinnova) [2011-0

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Available from: 2012-10-03 Created: 2012-10-03 Last updated: 2017-12-07Bibliographically approved
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ORCID iD: ORCID iD iconorcid.org/0000-0002-2286-5588

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