First-principles calculations for point defects in solids C Freysoldt, B Grabowski, T Hickel, J Neugebauer, G Kresse, A Janotti, ...
Reviews of modern physics 86 (1), 253, 2014
1295 2014 A map for phase-change materials D Lencer, M Salinga, B Grabowski, T Hickel, J Neugebauer, M Wuttig
Nature materials 7 (12), 972-977, 2008
622 2008 Revealing the strain-hardening behavior of twinning-induced plasticity steels: Theory, simulations, experiments DR Steinmetz, T Jäpel, B Wietbrock, P Eisenlohr, I Gutierrez-Urrutia, ...
Acta Materialia 61 (2), 494-510, 2013
348 2013 Ab initio up to the melting point: Anharmonicity and vacancies in aluminumB Grabowski, L Ismer, T Hickel, J Neugebauer
Physical Review B 79 (13), 134106, 2009
229 2009 Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trendsB Grabowski, T Hickel, J Neugebauer
Physical Review B 76 (2), 024309, 2007
220 2007 Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions F Körmann, A Dick, B Grabowski, B Hallstedt, T Hickel, J Neugebauer
Physical Review B 78 (3), 033102, 2008
167 2008 First-principles study on the interaction of H interstitials with grain boundaries in YA Du, L Ismer, J Rogal, T Hickel, J Neugebauer, R Drautz
Physical Review B 84 (14), 144121, 2011
157 2011 Understanding the Phase Transitions of the MA Uijttewaal, T Hickel, J Neugebauer, ME Gruner, P Entel
Physical review letters 102 (3), 035702, 2009
149 2009 Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics A Glensk, B Grabowski, T Hickel, J Neugebauer
Physical Review X 4 (1), 011018, 2014
147 2014 First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys A Abbasi, A Dick, T Hickel, J Neugebauer
Acta Materialia 59 (8), 3041-3048, 2011
107 2011 Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron F Körmann, A Dick, B Grabowski, T Hickel, J Neugebauer
Physical Review B 85 (12), 125104, 2012
106 2012 First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron R Nazarov, T Hickel, J Neugebauer
Physical Review B 82 (22), 224104, 2010
102 2010 Advancing density functional theory to finite temperatures: methods and applications in steel design T Hickel, B Grabowski, F Körmann, J Neugebauer
Journal of Physics: condensed matter 24 (5), 053202, 2011
101 2011 Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation A Glensk, B Grabowski, T Hickel, J Neugebauer
Physical review letters 114 (19), 195901, 2015
86 2015 Vacancy formation energies in fcc metals: influence of exchange-correlation functionals and correction schemes R Nazarov, T Hickel, J Neugebauer
Physical Review B 85 (14), 144118, 2012
82 2012 Density functional theory in materials science J Neugebauer, T Hickel
Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (5), 438-448, 2013
81 2013 Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment F Körmann, B Grabowski, B Dutta, T Hickel, L Mauger, B Fultz, ...
Physical review letters 113 (16), 165503, 2014
77 2014 Thermodynamic properties of cementite (Fe3C) B Hallstedt, D Djurovic, J von Appen, R Dronskowski, A Dick, F Körmann, ...
Calphad 34 (1), 129-133, 2010
75 2010 Ab initio study of H-vacancy interactions in fcc metals: Implications for the formation of superabundant vacanciesR Nazarov, T Hickel, J Neugebauer
Physical Review B 89 (14), 144108, 2014
72 2014 Lambda transitions in materials science: Recent advances in CALPHAD and first‐principles modelling F Körmann, AAH Breidi, SL Dudarev, N Dupin, G Ghosh, T Hickel, ...
physica status solidi (b) 251 (1), 53-80, 2014
71 2014 
Jörg NeugebauerDirector, Max-Planck-Institut für EisenforschungVahvistettu sähköpostiosoite verkkotunnuksessa mpie.de
