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), 253-305, 2014
2511 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
814 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
533 2013 Introduction to quantum mechanics T Hickel
WS 2022/2023, 2022
398 2022 Ab initio up to the melting point: Anharmonicity and vacancies in aluminumB Grabowski, L Ismer, T Hickel, J Neugebauer
Physical Review B—Condensed Matter and Materials Physics 79 (13), 134106, 2009
311 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—Condensed Matter and Materials Physics 76 (2), 024309, 2007
287 2007 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—Condensed Matter and Materials Physics 84 (14), 144121, 2011
284 2011 Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel MJ Yao, E Welsch, D Ponge, SMH Haghighat, S Sandlöbes, P Choi, ...
Acta Materialia 140, 258-273, 2017
214 2017 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
213 2014 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—Condensed Matter and Materials Physics 78 (3), 033102, 2008
205 2008 Understanding the Phase Transitions of the MA Uijttewaal, T Hickel, J Neugebauer, ME Gruner, P Entel
Physical review letters 102 (3), 035702, 2009
177 2009 Density functional theory in materials science J Neugebauer, T Hickel
Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (5), 438-448, 2013
163 2013 Hydrogen trapping and embrittlement in high-strength Al alloys H Zhao, P Chakraborty, D Ponge, T Hickel, B Sun, CH Wu, B Gault, ...
Nature 602 (7897), 437-441, 2022
154 2022 First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron R Nazarov, T Hickel, J Neugebauer
Physical Review B—Condensed Matter and Materials Physics 82 (22), 224104, 2010
153 2010 Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron F Körmann, A Dick, B Grabowski, T Hickel, J Neugebauer
Physical Review B—Condensed Matter and Materials Physics 85 (12), 125104, 2012
150 2012 First-principles investigation of hydrogen interaction with TiC precipitates in D Di Stefano, R Nazarov, T Hickel, J Neugebauer, M Mrovec, C Elsässer
Physical Review B 93 (18), 184108, 2016
144 2016 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
137 2015 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
134 2011 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
129 2014 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
127 2011 
Jörg NeugebauerDirector, Max-Planck-Institut für EisenforschungE-mail confirmado em mpie.de
