Tilmann Hickel
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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
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
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
Ab initio up to the melting point: Anharmonicity and vacancies in aluminum
B Grabowski, L Ismer, T Hickel, J Neugebauer
Physical Review B 79 (13), 134106, 2009
Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends
B Grabowski, T Hickel, J Neugebauer
Physical Review B 76 (2), 024309, 2007
First-principles study on the interaction of H interstitials with grain boundaries in - and -Fe
YA Du, L Ismer, J Rogal, T Hickel, J Neugebauer, R Drautz
Physical Review B 84 (14), 144121, 2011
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
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
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
Understanding the Phase Transitions of the Magnetic Shape Memory System from First Principles
MA Uijttewaal, T Hickel, J Neugebauer, ME Gruner, P Entel
Physical review letters 102 (3), 035702, 2009
Density functional theory in materials science
J Neugebauer, T Hickel
Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (5), 438-448, 2013
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
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
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
First-principles investigation of hydrogen interaction with TiC precipitates in -Fe
D Di Stefano, R Nazarov, T Hickel, J Neugebauer, M Mrovec, C Elsässer
Physical Review B 93 (18), 184108, 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
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
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
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
Ab initio study of H-vacancy interactions in fcc metals: Implications for the formation of superabundant vacancies
R Nazarov, T Hickel, J Neugebauer
Physical Review B 89 (14), 144108, 2014
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