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  • 1.
    Abrikosov, Igor A.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Alling, Björn
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Steneteg, Peter
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
    Hultberg, Lasse
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
    Hellman, Olle
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Yu Mosyagin, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Department of Theoretical Physics and Quantum Technologies, National Research, Technological University MISiS, Moscow, Russia.
    Lugovskoy, Andrey V.
    Department of Theoretical Physics and Quantum Technologies, National Research, Technological University MISiS, Russia.
    Barannikova, Svetlana A.
    Institute of Strength Physics and Materials Science, Siberian Branch of Russian Academy of Science, Tomsk, Russia; Department of Physics and Engineering, Tomsk State University, Tomsk, Russia.
    Finite Temperature, Magnetic, and Many-Body Effects in Ab Initio Simulations of Alloy Thermodynamics2013In: TMS2013 Supplemental Proceedings, John Wiley & Sons, 2013, p. 617-626Chapter in book (Refereed)
    Abstract [en]

    Ab initio electronic structure theory is known as a useful tool for prediction of materials properties. However, majority of simulations still deal with calculations in the framework of density functional theory with local or semi-local functionals carried out at zero temperature. We present new methodological solution.s, which go beyond this approach and explicitly take finite temperature, magnetic, and many-body effects into account. Considering Ti-based alloys, we discuss !imitations of the quasiharmonic approximation for the treatment of lattice vibrations, and present an accurate and easily extendable method to calculate free ,energies of strongly anharmonic solids. We underline the necessity to going beyond the state-of-the-art techniques for the determination of effective cluster interactions in systems exhibiting mctal-to-insulator transition, and describe a unified cluster expansion approach developed for this class of materials. Finally, we outline a first-principles method, disordered local moments molecular dynamics, for calculations of thermodynamic properties of magnetic alloys, like Cr1-x,.AlxN, in their high-temperature paramagnetic state. Our results unambiguously demonstrate importance of finite temperature effects in theoretical calculations ofthermodynamic properties ofmaterials.

  • 2.
    Abrikosov, Igor
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. National University of Science and Technology MISIS, Russia.
    Ponomareva, A. V.
    National University of Science and Technology MISIS, Russia.
    Steneteg, Peter
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
    Barannikova, S. A.
    National University of Science and Technology MISIS, Russia; National Research Tomsk State University, Russia; SB RAS, Russia.
    Alling, Björn
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Recent progress in simulations of the paramagnetic state of magnetic materials2016In: Current opinion in solid state & materials science, ISSN 1359-0286, E-ISSN 1879-0348, Vol. 20, no 2, p. 85-106Article, review/survey (Refereed)
    Abstract [en]

    We review recent developments in the field of first-principles simulations of magnetic materials above the magnetic order disorder transition temperature, focusing mainly on 3d-transition metals, their alloys and compounds. We review theoretical tools, which allow for a description of a system with local moments, which survive, but become disordered in the paramagnetic state, focusing on their advantages and limitations. We discuss applications of these theories for calculations of thermodynamic and mechanical properties of paramagnetic materials. The presented examples include, among others, simulations of phase stability of Fe, Fe-Cr and Fe-Mn alloys, formation energies of vacancies, substitutional and interstitial impurities, as well as their interactions in Fe, calculations of equations of state and elastic moduli for 3d-transition metal alloys and compounds, like CrN and steels. The examples underline the need for a proper treatment of magnetic disorder in these systems. (C) 2015 Elsevier Ltd. All rights reserved.

  • 3.
    Alling, Björn
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Steneget, Peter
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Tholander, Christopher
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Tasnádi, Ferenc
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. 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.
    Greene, Joseph E
    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.
    Configurational disorder effects on adatom mobilities on Ti1-xAlxN(001) surfaces from first principles2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 24, p. 245422-Article in journal (Refereed)
    Abstract [en]

    We use metastable NaCl-structure Ti0.5Al0.5N alloys to probe effects of configurational disorder on adatom surface diffusion dynamics which control phase stability and nanostructural evolution during film growth. First-principles calculations were employed to obtain energy potential maps of Ti and Al adsorption on an ordered TiN(001) reference surface and a disordered Ti0.5Al0.5N(001) solid-solution surface. The energetics of adatom migration on these surfaces are determined and compared to isolate effects of configurational disorder. The results show that alloy surface disorder dramatically reduces Ti adatom mobilities. Al adatoms, in sharp contrast, experience only small disorder-induced differences in migration dynamics.

  • 4.
    Hellman, Olle
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical 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.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Simak, Sergey
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Temperature dependent effective potential method for accurate free energy calculation of solidsManuscript (preprint) (Other academic)
    Abstract [en]

    We have developed a thorough and accurate method of determining anharmonic free energies. The technique is based in ab initio molecular dynamics and map a model Hamiltonian to the fully anharmonic system. We can accurately deal with low-symmetry systems, such as random alloys. The formalism and the numerics are described in great detail. A number of practical examples are given, and favourable results are presented, both with respect to experiment and established techniques.

  • 5.
    Hellman, Olle
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical 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.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Simak, Sergey
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Temperature dependent effective potential method for accurate free energy calculations of solids2013In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 87, no 10Article in journal (Refereed)
    Abstract [en]

    We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on ab initio molecular dynamics followed by a mapping onto a model Hamiltonian that describes the lattice dynamics. The formalism and the numerical aspects of the technique are described in detail. A number of practical examples are given, and results are presented, which confirm the usefulness of TDEP within ab initio and classical molecular dynamics frameworks. In particular, we examine from first principles the behavior of force constants upon the dynamical stabilization of the body centered phase of Zr, and show that they become more localized. We also calculate the phase diagram for 4He modeled with the Aziz et al. potential and obtain results which are in favorable agreement both with respect to experiment and established techniques.

  • 6.
    Jönsson, Daniel
    et al.
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering. Linköping University, Center for Medical Image Science and Visualization (CMIV).
    Steneteg, Peter
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
    Sundén, Erik
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
    Englund, Rickard
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
    Kottravel, Sathish
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
    Falk, Martin
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
    Ynnerman, Anders
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering. Linköping University, Center for Medical Image Science and Visualization (CMIV).
    Hotz, Ingrid
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
    Ropinski, Timo
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
    Inviwo - A Visualization System with Usage Abstraction Levels2019In: IEEE Transactions on Visualization and Computer Graphics, ISSN 1077-2626Article in journal (Refereed)
  • 7.
    Mozafari, Elham
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. 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.
    Steneteg, Peter
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, The Institute of Technology.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology. NUST MISIS, Russia; Tomsk State University, Russia.
    Role of N defects in paramagnetic CrN at finite temperatures from first principles2015In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 91, no 9, p. 094101-Article in journal (Refereed)
    Abstract [en]

    Simulations of defects in paramagnetic materials at high temperature constitute a formidable challenge to solid-state theory due to the interaction of magnetic disorder, vibrations, and structural relaxations. CrN is a material where these effects are particularly large due to a strong magnetolattice coupling and a tendency for deviations from the nominal 1: 1 stoichiometry. In this work, we present a first-principles study of nitrogen vacancies and nitrogen interstitials in CrN at elevated temperature. We report on formation energetics, the geometry of interstitial nitrogen dimers, and the impact on the electronic structure caused by the defects. We find a vacancy formation energy of 2.28 eV with a small effect of temperature, i.e., a formation energy for N interstitial in the form of a less than 111 greater than -oriented split bond of 3.77 eV with an increase to 3.97 at 1000 K. Vacancies are found to add three electrons, while split-bond interstitial adds one electron to the conduction band. The band gap of defect-free CrN is smeared out due to vibrations, although it is difficult to draw a conclusion about the exact temperature at which the band gap closes from our calculations. However, it is clear that at 900 K there is a nonzero density of electronic states at the Fermi level. At 300 K, our results indicate a border case where the band gap is about to close.

  • 8.
    Mozafari, Elham
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
    Shulumba, Nina
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
    Steneteg, Peter
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
    Alling, Björn
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany.
    Abrikosov, Igor A.
    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.
    Finite-temperature elastic constants of paramagnetic materials within the disordered local moment picture from ab initio molecular dynamics calculations2016In: Physical Review B, ISSN 2469-9950, Vol. 94, no 5, article id 054111Article in journal (Refereed)
    Abstract [en]

    We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics (DLM-MD). Moreover, we investigate a possibility to enhance the efficiency of the simulations of elastic properties using the recently introduced method: symmetry imposed force constant temperature-dependent effective potential (SIFC-TDEP). We have chosen cubic paramagnetic CrN as a model system. This is done due to its technological importance and its demonstrated strong coupling between magnetic and lattice degrees of freedom. We have studied the temperature-dependent single-crystal and polycrystalline elastic constants of paramagentic CrN up to 1200 K. The obtained results at T = 300 K agree well with the experimental values of polycrystalline elastic constants as well as the Poisson ratio at room temperature. We observe that the Young’s modulus is strongly dependent on temperature, decreasing by 14% from T = 300 K to 1200 K. In addition we have studied the elastic anisotropy of CrN as a function of temperature and we observe that CrN becomes substantially more isotropic as the temperature increases. We demonstrate that the use of Birch law may lead to substantial errors for calculations of temperature induced changes of elastic moduli. The proposed methodology can be used for accurate predictions of mechanical properties of magnetic materials at temperatures above their magnetic order-disorder phase transition.

  • 9.
    Niklasson, Anders M N
    et al.
    Los Alamos National Lab.
    Steneteg, Peter
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Bock, Nicolas
    Los Alamos National Lab.
    Extended Lagrangian free energy molecular dynamics2011In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 135, no 16, p. 164111-Article in journal (Refereed)
    Abstract [en]

    Extended free energy Lagrangians are proposed for first principles molecular dynamics simulations at finite electronic temperatures for plane-wave pseudopotential and local orbital density matrix-based calculations. Thanks to the extended Lagrangian description, the electronic degrees of freedom can be integrated by stable geometric schemes that conserve the free energy. For the local orbital representations both the nuclear and electronic forces have simple and numerically efficient expressions that are well suited for reduced complexity calculations. A rapidly converging recursive Fermi operator expansion method that does not require the calculation of eigenvalues and eigen-functions for the construction of the fractionally occupied density matrix is discussed. An efficient expression for the Pulay force that is valid also for density matrices with fractional occupation occurring at finite electronic temperatures is also demonstrated.

  • 10.
    Niklasson, Anders M N
    et al.
    Los Alamos National Laboratory.
    Steneteg, Peter
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Odell, Anders
    Los Alamos National Laboratory.
    Bock, Nicolas
    Los Alamos National Laboratory.
    Challacombe, Matt
    Los Alamos National Laboratory.
    Tymczak, C J
    Los Alamos National Laboratory.
    Holmstroem, Erik
    Los Alamos National Laboratory.
    Zheng, Guishan
    Harvard University.
    Weber, Valery
    University of Zurich.
    Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation2009In: JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, Vol. 130, no 21, p. 148075-Article in journal (Refereed)
    Abstract [en]

    Stability and dissipation in the propagation of the electronic degrees of freedom in time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson , Phys. Rev. Lett. 97, 123001 (2006); Phys. Rev. Lett. 100, 123004 (2008)] are analyzed. Because of the time-reversible propagation the dynamics of the extended electronic degrees of freedom is lossless with no dissipation of numerical errors. For long simulation times under "noisy" conditions, numerical errors may therefore accumulate to large fluctuations. We solve this problem by including a dissipative external electronic force that removes noise while keeping the energy stable. The approach corresponds to a Langevin-like dynamics for the electronic degrees of freedom with internal numerical error fluctuations and external, approximately energy conserving, dissipative forces. By tuning the dissipation to balance the numerical fluctuations the external perturbation can be kept to a minimum.

  • 11.
    Sangiovanni, Davide
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. 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.
    Steneteg, Peter
    Linköping University, Department of Science and Technology, Media and Information Technology. 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.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology. National University of Science and Technology, Russia; Tomsk State University, Russia.
    Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B1 TiN studied by ab initio and classical molecular dynamics with optimized potentials2015In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 91, no 5, p. 054301-Article in journal (Refereed)
    Abstract [en]

    We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded-atom method (MEAM) potential to simulate diffusion of N vacancy and N self-interstitial point defects in B1 TiN. TiN MEAM parameters are optimized to obtain CMD nitrogen point-defect jump rates in agreement with AIMD predictions, as well as an excellent description of TiNx (similar to 0.7 less than x less than= 1) elastic, thermal, and structural properties. We determine N dilute-point-defect diffusion pathways, activation energies, attempt frequencies, and diffusion coefficients as a function of temperature. In addition, the MD simulations presented in this paper reveal an unanticipated atomistic process, which controls the spontaneous formation of N self-interstitial/N vacancy (N-I/N-V) pairs (Frenkel pairs), in defect-free TiN. This entails that the N lattice atom leaves its bulk position and bonds to a neighboring N lattice atom. In most cases, Frenkel-pair N-I and N-V recombine within a fraction of ns; similar to 50% of these processes result in the exchange of two nitrogen lattice atoms (N-N-Exc). Occasionally, however, Frenkel-pair N-interstitial atoms permanently escape from the anion vacancy site, thus producing unpaired N-I and N-V point defects.

  • 12.
    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.

  • 13.
    Steneteg, Peter
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Development of molecular dynamics methodology for simulations of hard materials2012Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    This thesis is focused on molecular dynamics simulations, both classical and ab initio. It is devoted to development of new methods and applications of molecular dynamics based techniques to a series of materials, all of which have the common property of being hard.

    I first study grain boundaries in diamond and apply a novel method to better explore the configurational phase space. Using this method several new grain boundary structures are found. The lowest energy grain boundary structure has 20% lower energy then the one obtained with a conventional approach.

    Another area is the development of efficient methods for first principles Born-Oppenheimer molecular dynamics. Here a fundamental shortcoming of the method that limits efficiency and introduces drift in the total energy of the system, is addressed and a solution to the problem is presented. Special attention is directed towards methods based on plane waves. The new molecular dynamics simulation method is shown to be more efficient and conserves the total energy orders of magnitude better then previous methods.

    The calculation of properties for paramagnetic materials at elevated temperature is a complex task. Here a new method is presented that combines the disordered local moments model and ab initio molecular dynamics. The method is applied to calculate the equation of state for CrN were the connection between magnetic state and atomic structure is very strong. The bulk modulus is found to be very similar for the paramagnetic cubic and the antiferromagnetic orthorhombic phase.

    TiN has many applications as a hard material. The effects of temperature on the elastic constants of TiN are studied using ab initio molecular dynamics. A significant dependence on temperature is seen for all elastic constants, which decrease linearly with temperature.

    List of papers
    1. Missing-atom structure of diamond Sigma 5 (001) twist grain boundary
    Open this publication in new window or tab >>Missing-atom structure of diamond Sigma 5 (001) twist grain boundary
    Show others...
    2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 14, p. 144112-Article in journal (Refereed) Published
    Abstract [en]

    We carried out a combined experimental and theoretical study of grain boundaries in polycrystalline diamond, aimed at achieving the conditions in which grain boundaries are equilibrated. Raman spectra of compacted at high-pressure and high-temperature diamond powders allow us to identify signals from sp(2)-bonded atoms, in addition to a strong peak at 1332 cm(-1), corresponding to sp(3)-bonded carbon. To verify our interpretation of the experiment, Sigma 5 (001) twist grain boundaries of polycrystalline diamond were studied by means of molecular dynamics simulations using the technique proposed by von Alfthan et al. [Phys. Rev. Lett. 96, 055505 (2006)]. We find that grain-boundary (GB) configurations, from which one atom is removed, have significantly lower energy compared to those obtained with conventional techniques. These calculated GBs are highly ordered, a few monolayers thick, in agreement with experimental observations, and are primarily sp(2) bonded. This paper underlines the importance of varying the number of atoms within GBs in molecular dynamics simulations to correctly predict the GB ground-state structure.

    Place, publisher, year, edition, pages
    American Physical Society, 2011
    National Category
    Engineering and Technology
    Identifiers
    urn:nbn:se:liu:diva-72025 (URN)10.1103/PhysRevB.84.144112 (DOI)000296287600002 ()
    Note
    Funding Agencies|Swedish Foundation for Strategic Research via strategic center MS2E||Goran Gustafsson Foundation for Research in Natural Sciences and Medicine||Swedish Research Council (VR)||DFG|SPP1236|Available from: 2011-11-11 Created: 2011-11-11 Last updated: 2017-12-08
    2. Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation
    Open this publication in new window or tab >>Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation
    Show others...
    2009 (English)In: JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, Vol. 130, no 21, p. 148075-Article in journal (Refereed) Published
    Abstract [en]

    Stability and dissipation in the propagation of the electronic degrees of freedom in time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson , Phys. Rev. Lett. 97, 123001 (2006); Phys. Rev. Lett. 100, 123004 (2008)] are analyzed. Because of the time-reversible propagation the dynamics of the extended electronic degrees of freedom is lossless with no dissipation of numerical errors. For long simulation times under "noisy" conditions, numerical errors may therefore accumulate to large fluctuations. We solve this problem by including a dissipative external electronic force that removes noise while keeping the energy stable. The approach corresponds to a Langevin-like dynamics for the electronic degrees of freedom with internal numerical error fluctuations and external, approximately energy conserving, dissipative forces. By tuning the dissipation to balance the numerical fluctuations the external perturbation can be kept to a minimum.

    Keywords
    ab initio calculations, fluctuations, molecular dynamics method
    National Category
    Natural Sciences
    Identifiers
    urn:nbn:se:liu:diva-19532 (URN)10.1063/1.3148075 (DOI)
    Available from: 2009-06-29 Created: 2009-06-26 Last updated: 2012-06-21
    3. Wave function extended Lagrangian Born-Oppenheimer molecular dynamics
    Open this publication in new window or tab >>Wave function extended Lagrangian Born-Oppenheimer molecular dynamics
    2010 (English)In: PHYSICAL REVIEW B, ISSN 1098-0121, Vol. 82, no 7, p. 075110-Article in journal (Refereed) Published
    Abstract [en]

    Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] has been generalized to the propagation of the electronic wave functions. The technique allows highly efficient first principles molecular dynamics simulations using plane wave pseudopotential electronic structure methods that are stable and energy conserving also under incomplete and approximate selfconsistency convergence. An implementation of the method within the plane-wave basis set is presented and the accuracy and efficiency is demonstrated both for semiconductor and metallic materials.

    Place, publisher, year, edition, pages
    American Physical Society, 2010
    National Category
    Engineering and Technology
    Identifiers
    urn:nbn:se:liu:diva-58775 (URN)10.1103/PhysRevB.82.075110 (DOI)000280758500002 ()
    Note
    Original Publication: Peter Steneteg, Igor Abrikosov, Valery Weber and Anders M N Niklasson, Wave function extended Lagrangian Born-Oppenheimer molecular dynamics, 2010, PHYSICAL REVIEW B, (82), 7, 075110. http://dx.doi.org/10.1103/PhysRevB.82.075110 Copyright: American Physical Society http://www.aps.org/ Available from: 2010-08-27 Created: 2010-08-27 Last updated: 2012-06-21
    4. Extended Lagrangian free energy molecular dynamics
    Open this publication in new window or tab >>Extended Lagrangian free energy molecular dynamics
    2011 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 135, no 16, p. 164111-Article in journal (Refereed) Published
    Abstract [en]

    Extended free energy Lagrangians are proposed for first principles molecular dynamics simulations at finite electronic temperatures for plane-wave pseudopotential and local orbital density matrix-based calculations. Thanks to the extended Lagrangian description, the electronic degrees of freedom can be integrated by stable geometric schemes that conserve the free energy. For the local orbital representations both the nuclear and electronic forces have simple and numerically efficient expressions that are well suited for reduced complexity calculations. A rapidly converging recursive Fermi operator expansion method that does not require the calculation of eigenvalues and eigen-functions for the construction of the fractionally occupied density matrix is discussed. An efficient expression for the Pulay force that is valid also for density matrices with fractional occupation occurring at finite electronic temperatures is also demonstrated.

    Place, publisher, year, edition, pages
    American Institute of Physics (AIP), 2011
    National Category
    Engineering and Technology
    Identifiers
    urn:nbn:se:liu:diva-72659 (URN)10.1063/1.3656977 (DOI)000296521200012 ()
    Note
    Funding Agencies|US-DoE|DE-AC52-06NA25396|(U.S.) Department of Energy through the LANL LDRD/ER||Swedish Foundation for Strategic Research (SSF) via Strategic Materials Research Center on Materials Science for Nanoscale Surface Engineering|MS2E|Gran Gustafsson Foundation for Research in Natural Sciences and Medicine||T-Division Ten-Bar Java Group||Available from: 2011-12-02 Created: 2011-12-02 Last updated: 2017-12-08
    5. Equation of state of paramagnetic CrN from ab initio molecular dynamics
    Open this publication in new window or tab >>Equation of state of paramagnetic CrN from ab initio molecular dynamics
    2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 14, p. 144404-Article in journal (Refereed) Published
    Abstract [en]

    The equation of state for chromium nitride has been debated in the literature in connection with a proposed collapse of its bulk modulus following the pressure-induced transition from the paramagnetic cubic phase to the antiferromagnetic orthorhombic phase [F. Rivadulla et al., Nature Mater. 8, 947 (2009); B. Alling et al., ibid. 9, 283 (2010)]. Experimentally the measurements are complicated due to the low transition pressure, while theoretically the simulation of magnetic disorder represents a major challenge. Here a first-principles method is suggested for the calculation of thermodynamic properties of magnetic materials in their high-temperature paramagnetic phase. It is based on ab initio molecular dynamics and simultaneous redistributions of the disordered but finite local magnetic moments. We apply this disordered local moments molecular dynamics method to the case of CrN and simulate its equation of state. In particular the debated bulk modulus is calculated in the paramagnetic cubic phase and is shown to be very similar to that of the antiferromagnetic orthorhombic CrN phase for all considered temperatures.

    Place, publisher, year, edition, pages
    American Physical Society, 2012
    National Category
    Engineering and Technology
    Identifiers
    urn:nbn:se:liu:diva-76936 (URN)10.1103/PhysRevB.85.144404 (DOI)000302401900004 ()
    Note
    Funding Agencies|Swedish Research Council (VR)|621-2011-4426621-2011-4417|Swedish Foundation for Strategic Research (SSF)|10-0026|Available from: 2012-05-03 Created: 2012-04-27 Last updated: 2017-12-07
    6. Temperature dependence of TiN elastic constants from ab initio molecular dynamics simulations
    Open this publication in new window or tab >>Temperature dependence of TiN elastic constants from ab initio molecular dynamics simulations
    Show others...
    2013 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 87, no 9Article in journal (Refereed) Published
    Abstract [en]

    Elastic properties of cubic TiN are studied theoretically in a wide temperature interval. First-principles simulations are based on ab initio molecular dynamics (AIMD). Computational efficiency of the method is greatly enhanced by a careful preparation of the initial state of the simulation cell that minimizes or completely removes a need for equilibration and therefore allows for parallel AIMD calculations. Elastic constants C11, C12, and C44 are calculated. A strong dependence on the temperature is predicted, with C11 decreasing by more than 29% at 1800 K as compared to its value obtained at T=0 K. Furthermore, we analyze the effect of temperature on the elastic properties of polycrystalline TiN in terms of the bulk and shear moduli, the Young's modulus and Poisson ratio. We construct sound velocity anisotropy maps, investigate the temperature dependence of elastic anisotropy of TiN, and observe that the material becomes substantially more isotropic at high temperatures. Our results unambiguously demonstrate the importance of taking into account finite temperature effects in theoretical calculations of elastic properties of materials intended for high-temperature applications.

    Place, publisher, year, edition, pages
    American Physical Society, 2013
    National Category
    Natural Sciences Engineering and Technology
    Identifiers
    urn:nbn:se:liu:diva-78754 (URN)10.1103/PhysRevB.87.094114 (DOI)000316791600001 ()
    Note

    Funding Agencies|Swedish Research Council|621-2008-5535621-2011-4426|Swedish Foundation for Strategic Research (SSF) programs|10-0026|project Designed Multicomponent Coatings (MultiFilms)||Erasmus Mundus doctoral program DocMase||Ministry of Education and Science of the Russian Federation within the framework of Program Research and Pedagogical Personnel for Innovative Russia|14.B37.21.089010.09.2012|

    Available from: 2012-06-20 Created: 2012-06-20 Last updated: 2017-12-07Bibliographically approved
    7. Configurational disorder effects on adatom mobilities on Ti1-xAlxN(001) surfaces from first principles
    Open this publication in new window or tab >>Configurational disorder effects on adatom mobilities on Ti1-xAlxN(001) surfaces from first principles
    Show others...
    2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 24, p. 245422-Article in journal (Refereed) Published
    Abstract [en]

    We use metastable NaCl-structure Ti0.5Al0.5N alloys to probe effects of configurational disorder on adatom surface diffusion dynamics which control phase stability and nanostructural evolution during film growth. First-principles calculations were employed to obtain energy potential maps of Ti and Al adsorption on an ordered TiN(001) reference surface and a disordered Ti0.5Al0.5N(001) solid-solution surface. The energetics of adatom migration on these surfaces are determined and compared to isolate effects of configurational disorder. The results show that alloy surface disorder dramatically reduces Ti adatom mobilities. Al adatoms, in sharp contrast, experience only small disorder-induced differences in migration dynamics.

    Place, publisher, year, edition, pages
    american physical society, 2012
    National Category
    Natural Sciences
    Identifiers
    urn:nbn:se:liu:diva-78822 (URN)10.1103/PhysRevB.85.245422 (DOI)000305089700007 ()
    Available from: 2012-06-21 Created: 2012-06-21 Last updated: 2017-12-07Bibliographically approved
  • 14.
    Steneteg, Peter
    et al.
    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.
    Weber, Valery
    University of Zurich.
    Niklasson, Anders M N
    Los Alamos National Laboratory.
    Wave function extended Lagrangian Born-Oppenheimer molecular dynamics2010In: PHYSICAL REVIEW B, ISSN 1098-0121, Vol. 82, no 7, p. 075110-Article in journal (Refereed)
    Abstract [en]

    Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] has been generalized to the propagation of the electronic wave functions. The technique allows highly efficient first principles molecular dynamics simulations using plane wave pseudopotential electronic structure methods that are stable and energy conserving also under incomplete and approximate selfconsistency convergence. An implementation of the method within the plane-wave basis set is presented and the accuracy and efficiency is demonstrated both for semiconductor and metallic materials.

  • 15.
    Steneteg, Peter
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Alling, Björn
    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.
    Equation of state of paramagnetic CrN from ab initio molecular dynamics2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 14, p. 144404-Article in journal (Refereed)
    Abstract [en]

    The equation of state for chromium nitride has been debated in the literature in connection with a proposed collapse of its bulk modulus following the pressure-induced transition from the paramagnetic cubic phase to the antiferromagnetic orthorhombic phase [F. Rivadulla et al., Nature Mater. 8, 947 (2009); B. Alling et al., ibid. 9, 283 (2010)]. Experimentally the measurements are complicated due to the low transition pressure, while theoretically the simulation of magnetic disorder represents a major challenge. Here a first-principles method is suggested for the calculation of thermodynamic properties of magnetic materials in their high-temperature paramagnetic phase. It is based on ab initio molecular dynamics and simultaneous redistributions of the disordered but finite local magnetic moments. We apply this disordered local moments molecular dynamics method to the case of CrN and simulate its equation of state. In particular the debated bulk modulus is calculated in the paramagnetic cubic phase and is shown to be very similar to that of the antiferromagnetic orthorhombic CrN phase for all considered temperatures.

  • 16.
    Steneteg, Peter
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Chirita, Valeriu
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Dubrovinskaia, Natalia
    University of Bayreuth.
    Dubrovinsky, Leonid
    University of Bayreuth.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Missing-atom structure of diamond Sigma 5 (001) twist grain boundary2011In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 14, p. 144112-Article in journal (Refereed)
    Abstract [en]

    We carried out a combined experimental and theoretical study of grain boundaries in polycrystalline diamond, aimed at achieving the conditions in which grain boundaries are equilibrated. Raman spectra of compacted at high-pressure and high-temperature diamond powders allow us to identify signals from sp(2)-bonded atoms, in addition to a strong peak at 1332 cm(-1), corresponding to sp(3)-bonded carbon. To verify our interpretation of the experiment, Sigma 5 (001) twist grain boundaries of polycrystalline diamond were studied by means of molecular dynamics simulations using the technique proposed by von Alfthan et al. [Phys. Rev. Lett. 96, 055505 (2006)]. We find that grain-boundary (GB) configurations, from which one atom is removed, have significantly lower energy compared to those obtained with conventional techniques. These calculated GBs are highly ordered, a few monolayers thick, in agreement with experimental observations, and are primarily sp(2) bonded. This paper underlines the importance of varying the number of atoms within GBs in molecular dynamics simulations to correctly predict the GB ground-state structure.

  • 17.
    Steneteg, Peter
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical 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.
    Vekilova, Olga
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
    Shulumba, Nina
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Tasnádi, 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.
    Temperature dependence of TiN elastic constants from ab initio molecular dynamics simulations2013In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 87, no 9Article in journal (Refereed)
    Abstract [en]

    Elastic properties of cubic TiN are studied theoretically in a wide temperature interval. First-principles simulations are based on ab initio molecular dynamics (AIMD). Computational efficiency of the method is greatly enhanced by a careful preparation of the initial state of the simulation cell that minimizes or completely removes a need for equilibration and therefore allows for parallel AIMD calculations. Elastic constants C11, C12, and C44 are calculated. A strong dependence on the temperature is predicted, with C11 decreasing by more than 29% at 1800 K as compared to its value obtained at T=0 K. Furthermore, we analyze the effect of temperature on the elastic properties of polycrystalline TiN in terms of the bulk and shear moduli, the Young's modulus and Poisson ratio. We construct sound velocity anisotropy maps, investigate the temperature dependence of elastic anisotropy of TiN, and observe that the material becomes substantially more isotropic at high temperatures. Our results unambiguously demonstrate the importance of taking into account finite temperature effects in theoretical calculations of elastic properties of materials intended for high-temperature applications.

1 - 17 of 17
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