| 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 | 2665 | 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 | 830 | 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 | 550 | 2013 |
| Introduction to quantum mechanics T Hickel WS 2022/2023, 2022 | 405 | 2022 |
| Ab initio up to the melting point: Anharmonicity and vacancies in aluminum B Grabowski, L Ismer, T Hickel, J Neugebauer Physical Review B—Condensed Matter and Materials Physics 79 (13), 134106, 2009 | 322 | 2009 |
| 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—Condensed Matter and Materials Physics 84 (14), 144121, 2011 | 299 | 2011 |
| 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—Condensed Matter and Materials Physics 76 (2), 024309, 2007 | 294 | 2007 |
| 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 | 236 | 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 | 220 | 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 | 206 | 2008 |
| 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 | 198 | 2022 |
| Density functional theory in materials science J Neugebauer, T Hickel Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (5), 438-448, 2013 | 182 | 2013 |
| Understanding the Phase Transitions of the Magnetic Shape Memory System <?format ?>from First Principles MA Uijttewaal, T Hickel, J Neugebauer, ME Gruner, P Entel Physical review letters 102 (3), 035702, 2009 | 178 | 2009 |
| 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 | 162 | 2016 |
| 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 | 160 | 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 | 152 | 2012 |
| 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 | 141 | 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 | 139 | 2011 |
| 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 | 133 | 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 | 129 | 2011 |
Jörg NeugebauerDirector, Max-Planck-Institut für EisenforschungVerified email at mpie.de