Publications of Blazej Grabowski

Huang, L.; Grabowski, B.; McEniry, E.; Trinkle, D. R.; Neugebauer, J.: Importance of coordination number and bond length in titanium revealed by electronic structure investigations. Physica Status Solidi B 252 (9), pp. 1907 - 1924 (2015)

Duff, A. I.; Davey, T.; Korbmacher, D.; Glensk, A.; Grabowski, B.; Neugebauer, J.; Finnis, M. W.: Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC. Physical Review B 91 (21), 214311 (2015)

Lai, M.; Tasan, C. C.; Zhang, J.; Grabowski, B.; Huang, L.; Raabe, D.: Origin of shear induced β to ω transition in Ti–Nb-based alloys. Acta Materialia 92, pp. 55 - 63 (2015)

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)

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)

Leyson, G.; Grabowski, B.; Neugebauer, J.: Multiscale description of dislocation induced nano-hydrides. Acta Materialia 89, pp. 50 - 59 (2015)

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)

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)

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)

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)

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)

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. et al.; Turchi, P. E. A.; Xiong, W.: Thermodynamic modelling of crystalline unary phases. Physica Status Solidi B 251 (1), pp. 14 - 32 (2014)

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)

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)

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)

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)

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)

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)

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)

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)