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Journal Article (64)

  1. 41.
    Journal Article
    Grabowski, B.; Wippermann, S. M.; Glensk, A.; Hickel, T.; Neugebauer, J.: Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au. Physical Review B 91 (20), 201103 (2015)
  2. 42.
    Journal Article
    Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Understanding anharmonicity in fcc Materials: From its origin to ab initio strategies beyond the quasiharmonic approximation. Physical Review Letters 114 (19), 195901 (2015)
  3. 43.
    Journal Article
    Leyson, G.; Grabowski, B.; Neugebauer, J.: Multiscale description of dislocation induced nano-hydrides. Acta Materialia 89, pp. 50 - 59 (2015)
  4. 44.
    Journal Article
    Zhou, L.; Körmann, F.; Holec, D.; Bartosik, M.; Grabowski, B.; Neugebauer, J.; Mayrhofer, P. H.: Structural stability and thermodynamics of CrN magnetic phases from ab initio calculations and experiment. Physical Review B 90 (18), 184102 (2014)
  5. 45.
    Journal Article
    Körmann, F.; Grabowski, B.; Dutta, B.; Hickel, T.; Mauger, L.; Fultz, B. T.; Neugebauer, J.: Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment. Physical Review Letters 113 (16), 165503 (2014)
  6. 46.
    Journal Article
    Hickel, T.; Nazarov, R.; McEniry, E.; Leyson, G.; Grabowski, B.; Neugebauer, J.: Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels. JOM 66 (8), pp. 1399 - 1405 (2014)
  7. 47.
    Journal Article
    Freysoldt, C.; Grabowski, B.; Hickel, T.; Neugebauer, J.; Kresse, G.; Janotti, A.; Van de Walle, C. G.: First-principles calculations for point defects in solids. Reviews of Modern Physics 86 (1), 253 (2014)
  8. 48.
    Journal Article
    Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Breakdown of the Arrhenius law in describing vacancy formation energies: The importance of local anharmonicity revealed by Ab initio thermodynamics. Physical Review X 4 (1), 011018 (2014)
  9. 49.
    Journal Article
    Palumbo, M.; Burton, B. P.; Costa e Silva, A. L. V.; Fultz, B. T.; Grabowski, B.; Grimvall, G.; Hallstedt, B.; Hellman, O.; Lindahl, B. B.; Schneider, A. L. et al.; Turchi, P. E. A.; Xiong, W.: Thermodynamic modelling of crystalline unary phases. Physica Status Solidi B 251 (1), pp. 14 - 32 (2014)
  10. 50.
    Journal Article
    Körmann, F.; Grabowski, B.; Söderlind, P. A.; Palumbo, M.; Fries, S. G.; Hickel, T.; Neugebauer, J.: Thermodynamic modeling of chromium: strong and weak magnetic coupling. Journal of Physics: Condensed Matter 25 (42), 425401 (2013)
  11. 51.
    Journal Article
    Hickel, T.; Uijttewaal, M.; Al-Zubi, A.; Dutta, B.; Grabowski, B.; Neugebauer, J.: Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys. Advanced Engineering Materials 14 (8), pp. 547 - 561 (2012)
  12. 52.
    Journal Article
    Schick, M.; Hallstedt, B.; Glensk, A.; Grabowski, B.; Hickel, T.; Hampl, M.; Gröbner, J.; Neugebauer, J.; Schmid-Fetzer, R.: Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 37, pp. 77 - 86 (2012)
  13. 53.
    Journal Article
    Söderlind, P.; Grabowski, B.; Yang, L.; Landa, A.; Björkman, T.; Souvatzis, P.; Eriksson, O.: High-temperature phonon stabilization of gamma-uranium from relativistic first-principles theory. Physical Review B 85, pp. 060301-1 - 060301-4 (2012)
  14. 54.
    Journal Article
    Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. Physical Review B 85, pp. 125104-1 - 125104-5 (2012)
  15. 55.
    Journal Article
    Zhu, L.-F.; Friák, M.; Dick, A.; Grabowski, B.; Hickel, T.; Liot, F.; Holec, D.; Schlieter, A.; Kühn, U.; Eckert, J. et al.; Ebrahimi, Z.; Emmerich, H.; Neugebauer, J.: First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloy. Acta Materialia 60 (4), pp. 1594 - 1602 (2012)
  16. 56.
    Journal Article
    Hickel, T.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Advancing density functional theory to finite temperatures: Methods and applications in steel design. Journal of Physics: Condensed Matter 24, 053202 (2012)
  17. 57.
    Journal Article
    Grabowski, B.; Söderlind, P.; Hickel, T.; Neugebauer, J.: Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca. Physical Review B 84 (21), pp. 214107-1 - 214107-20 (2011)
  18. 58.
    Journal Article
    Friák, M.; Hickel, T.; Grabowski, B.; Lymperakis, L.; Udyansky, A.; Dick, A.; Ma, D.; Roters, F.; Zhu, L.-F.; Schlieter, A. et al.; Kühn, U.; Ebrahimi, Z.; Lebensohn, R. A.; Holec, D.; Eckert, J.; Emmerich, H.; Raabe, D.; Neugebauer, J.: Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physics Journal Plus 126, pp. 101-1 - 101-22 (2011)
  19. 59.
    Journal Article
    Grabowski, B.; Hickel, T.; Neugebauer, J.: Formation energies of point defects at finite temperatures. Physica Status Solidi B 248 (6), pp. 1295 - 1308 (2011)
  20. 60.
    Journal Article
    Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B 79 (13), 134106 (2009)
 
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