Just another WordPress site - Ruhr-Universität Bochum
Bundesanstalt für Materialforschung und -prüfung
Unter den Eichen 87
12205 Berlin
Tel.: +49 30 8104 1640
E-Mail: tilmann.hickel@bam.de
Competences
Ab initio methods for materials design Thermodynamic properties and phase diagrams Magnetic shape memory alloys Physics of high-strength steels Theory of magnetism many-body theory
- S. Shanmugam, M. Peterlechner, M. Iskandar, U. Saikia, et al.
Coherent twin-oriented Al3Sc-based precipitates in Al matrix. Scripta Materialia, 229, 115351, (2023) - N. Wang, T. Hammerschmidt, T. Hickel, J. Rogal, R. Drautz
Influence of spin fluctuations on structural phase transitions of iron. Physical Review B, 107, 104108, (2023) - A. Gupta, B. Tas, D. Korbmacher, B. Dutta, et al.
A combined experimental and first-principles based assessment of finite-temperature thermodynamic properties of intermetallic Al3Sc. Materials, 14, 1837, (2021) - O. Hedge, M. Grabowski, X. Zhang, O. Waseda, et al.
Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism. Physical Review B, 102, 144101, (2020) - N. Esakkiraja, A. Gupta, V. Jayaram, T. Hickel, et al.
Diffusion, defects and understanding the growth of a multicomponent interdiffusion zone between Pt-modified B2 NiAl bond coat and single crystal superalloy. Acta Materialia, 195, 35-49, (2020) - N. Esakkiraja, A. Gupta, V. Jayaram, T. Hickel, et al.
Diffusion, defects and understanding the growth of multicomponent interdiffusion zone between Pt-modified B2 NiAl bond coat and single crystal superalloy. Acta Materialia, 195, 35-49, (2020) - X. Zhang, H. Wang, T. Hickel, J. Rogal, et al.
Mechanism of collective interstitial ordering in Fe-C alloys. Nature Materials, 19, 849-854, (2020) - H. Sözen, T. Hickel, J. Neugebauer
Impact of magnetism on the phase stability of rare-earth based hard magnetic materials. Calphad, 68, 101731, (2020) - B. Dutta, F. Körmann, S. Ghosh, B. Sanyal, et al.
Phonons in magnetically disordered materials: magnetic versus phononic time scales. Physical Review B, 101, 094201, (2020) - S. Mu, R. J. Olsen, B. Dutta, L. Lindsay, et al.
Unfolding the complexity of phonon quasi-particle physics in disordered materials. npj Computational Materials, 6, 4, (2020) - M. Slapakova, A. Zendegani, C. Liebscher, T. Hickel, et al.
Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2. Acta Materialia, 183, 362-376, (2020) - A. Glensk, B. Grabowski, T. Hickel, J. Neugebauer, et al.
Phonon lifetimes throughout the Brillouin zone at elevated temperatures from experiment and ab initio. Physical Review Letters, 123, 235501, (2019) - H. Sözen, S. Ener, F. Maccari, K. P. Skokov, et al.
Ab initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams. Physical Review Materials, 3, 084407, (2019) - J. Janssen, S. Surendralal, Y. Lysogorskiy, M. Todorova, et al.
Pyiron: an integrated development environment for computational materials science. Computational Materials Science, 163, 24-36, (2019) - X. Zhang, B. Grabowski, F. Körmann, A. Ruban, et al.
Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni. Physical Review B, 98, 224106, (2018) - J. Möller, M. Mrovec, I. Bleskov, J. Neugebauer, et al.
{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials. Physical Review Materials, 2, 093606, (2018) - I. Stockem, A. Bergman, A. Glensk, T. Hickel, et al.
Anomalous phonon lifetime shortening in paramagnetic CrN caused by spin-lattice coupling: A combined spin and ab initio molecular dynamics study. Physical Review Letters, 121, 125902, (2018) - A. Gupta, V. Kulitcki, B. Kavakbasi, J. Neugebauer, et al.
Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys. Physical Review Materials, 2, 073801, (2018) - A. Gupta, V. Kulitcki, B. T. Kavakbasi, Y. Buranova, et al.
Non-monotonic effect of precipitation on grain boundary diffusion in Al-based alloys. Physical Review Materials, 2, 073801, (2018) - C. Hüter, P. Shanthraj, E. McEniry, R. Spatschek, et al.
Multiscale modelling of hydrogen transport and segregation in polycrystalline steels. Metals, 8, 430, (2018) - X. Zhang, B. Grabowski, T. Hickel, J. Neugebauer
Calculating free energies of point defects from ab initio. Computational Materials Science, 148, 249-259, (2018) - B. Weise, B. Dutta, N. Teichert, A. Hütten, et al.
Role of disorder when upscaling magnetocaloric Ni-Co-Mn-Al Heusler alloys from thin films to ribbons. Scientific Reports, 8, 9147, (2018) - E. McEniry, T. Hickel, J. Neugebauer
Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures. Acta Materialia, 150, 53-58, (2018) - A. Waske, B. Dutta, N. Teichert, B. Weise, et al.
Coupling phenomena in magnetocaloric materials. Energy Technology, 6, 1429-1447, (2018) - C. Liebscher, M. Yao, P. Dey, M. Lipinska-Chwalek, et al.
Tetragonal fcc-Fe induced by kappa-carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory. Physiacal Review Materials, 2, 023804, (2018) - B. Dutta, F. Körmann, T. Hickel, J. Neugebauer
Impact of Co and Fe doping on the martensitic transformation and the magnetic properties in Ni-Mn-based Heusler alloys. Physica Status Solidi b, 255, 1700455, (2018) - A. Leineweber, T. Hickel, B. Azimi-Manavi, S. Maisel
Crystal structures of Fe4C vs. Fe4N analysed by DFT calculations: Fcc-based interstitial superstructures explored. Acta Materialia, 140, 433-442, (2017) - M. J. Yao, E. Welsch, D. Ponge, M. Haghighat, et al.
Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel. Acta Materialia, 140, 258-273, (2017) - E. McEniry, T. Hickel, J. Neugebauer
Hydrogen behaviour at twist {110} grain boundaries in α-Fe. Philosophical Transactions of The Royal Society A, 375, 20160402, (2017) - T. A. Timmerscheidt, P. Dey, D. Bogdanovski, J. von Appen, et al.
The role of κ-carbides as hydrogen traps in high-Mn steels. Metals, 7, 264, (2017) - X. Zhang, T. Hickel, J. Rogal, J. Neugebauer
Origin of structural modulations in ultrathin Fe films on Cu(001). Physical Review Letters, 118, 236101, (2017) - C. Schwarze, A. Gupta, T. Hickel, R. Darvishi Kamachali
Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling. Physical Review B, 95, 174101, (2017) - P. Dey, R. Nazarov, B. Dutta, M. J. Yao, et al.
Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C κ carbides. Physical Review B, 95, 104108, (2017) - A. Gupta, B. T. Kavakbasi, B. Dutta, B. Grabowski, et al.
Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al3Sc. Physical Review B, 95, 094307, (2017) - Z. Pei, X. Zhang, T. Hickel, M. Friák, et al.
Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg. Computational Materials, 3, 6, (2017) - X. Zhang, T. Hickel, J. Rogal, J. Neugebauer
Interplay between interstitial displacement and displacive lattice transformations. Physical Review B, 94, 104109, (2016) - D. Di Stefano, R. Nazarov, T. Hickel, J. Neugebauer, et al.
First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe. Physical Review B, 93, 184108, (2016) - B. Dutta, T. Hickel, J. Neugebauer, C. Behler, et al.
Interplay of strain and interdiffusion in Heusler alloy bilayers. Physica Status Solidi RRL, 9, 321-325, (2015) - A. Glensk, B. Grabowski, T. Hickel, J. Neugebauer
Understanding anharmonicity in the fcc materials: From its origin to ab initio strategies beyond the quasiharmonic approximation. Physical Review Letters, 114, 195901, (2015) - B. Grabowski, A. Glensk, T. Hickel, J. Neugebauer
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, 201103, (2015) - X. Zhang, T. Hickel, J. Rogal, S. Fähler, et al.
Structural transformations among austenite, ferrite and cementite in Fe-C alloys: A unified theory based on ab initio simulations. Acta Materialia, 99, 281-289, (2015) - O. Güvenc, F. Roters, T. Hickel, M. Bambach
ICME for crashworthiness of TWIP steels: From ab initio to the crash performance. JOM, 67, 120-128, (2015) - F. Körmann, B. Grabowski, B. Dutta, T. Hickel, et al.
Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment. Physical Review Letters, 113, 165503, (2014) - J. Millán, S. Sandlöbes, A. Al-Zubi, T. Hickel, et al.
Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe-Mn maraging steels. Acta Materialia, 76, 94-105, (2014) - T. Hickel, S. Sandlöbes, R.K.W. Marceau, A. Dick, et al.
Impact of nanodiffusion on the stacking fault energy in high-strength steels. Acta Materialia, 75, 147-155, (2014) - M. Palumbo, S. Fries, A. Dal Corso, F. Körmann, et al.
Reliability evaluation of thermophysical properties from first-principles calculations. Journal of Physics: Condensed Matter, 26, 335401, (2014) - R. Nazarov, T. Hickel, J. Neugebauer
Ab initio study of H-vacancy interactions in fcc metals: implications for the formation of superabundant vacancies. Physical Review B, 89, 144108, (2014) - A. Glensk, B. Grabowski, T. Hickel, J. Neugebauer
Breakdown of the Arrhenius Law in describing vacancy formation energies: the importance of local anharmonicity revealed by ab initio thermodynamics. Physical Review X, 4, 011018, (2014) - F. Körmann, A. Breidi, S. Dudarev, N. Dupin, et al.
Lambda transitions in materials science: recent advances in CALPHAD and first-principles modelling. Physica Status Solidi B, 251, 53-80, (2014) - T. Hickel, U. Kattner, S. Fries
Computational thermodynamics: recent developments and future potential and prospects. Physica Status Solidi B, 251, 9-13, (2014) - A. Behler, N. Teichert, B. Dutta, A. Waske, et al.
Thickness dependent exchange bias in martensitic epitaxial Ni-Mn-Sn thin films. AIP Advances, 3, 122112, (2013) - F. Körmann, B. Grabowski, P. Söderlind, M. Palumbo, et al.
Thermodynamic modelling of chromium: strong and weak magnetic coupling. Journal of Physics: Condensed Matter, 25, 425401, (2013) - J. Neugebauer, T. Hickel
Density functional theory in materials science. WIREs Computational Molecular Science, 3, 438-448, (2013) - Y. Ouyang, X. Tong, C. Li, H. Chen, et al.
Thermodynamic and physical properties of FeAl and Fe3Al: an atomistic study by EAM simulation. Physica B, 407, 4530-4536, (2012) - T. Hickel, M. Uijttewaal, A. Al-Zubi, B. Dutta, et al.
Ab initio-based prediction of phase diagrams: application to magnetic shape memory alloys. Advanced Engineering Materials, 14, 547-561, (2012) - M. Schick, B. Hallstedt, A. Glensk, B. Grabowski, et al.
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, 77-86, (2012) - U. Aydin, L. Ismer, T. Hickel, J. Neugebauer
Solution enthalpy of hydrogen in fourth row elements: systematic trends derived from first principles. Physical Review B, 85, 155144, (2012) - R. Nazarov, T. Hickel, J. Neugebauer
Vacancy formation energies in fcc metals: influence of exchange-correlation functionals and correction schemes. Physical Review B, 85, 144118, (2012) - F. Körmann, A. Dick, B. Grabowski, T. Hickel, J. Neugebauer
Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron. Physical Review B, 85, 125104, (2012) - L. Zhu, M. Friák, A. Dick, B. Grabowski, et al.
First-principles study of the thermodynamic and elastic properties of eutectic Fe-Ti alloys. Acta Materialia, 60, 1594-1602, (2012) - T. Hickel, B. Grabowski, F. Körmann, J. Neugebauer
Advancing density functional theory to finite temperatures: methods and applications in steel design. Journal of Physics: Condensed matter, 24, 053202, (2012) - B. Grabowski, P. Söderlind, T. Hickel, J. Neugebauer
Temperature-driven phase transitions from first principles including all relevant excitations: the fcc-to-bcc transition in Ca. Physical Review B, 84, 214107, (2011) - M. Siewert, M. Gruner, A. Dannenberg, A. Chakrabarti, et al.
Designing shape-memory Heusler alloys from first-principles. Applied Physics Letters, 99, 191904, (2011) - Y. Du, L. Ismer, J. Rogal, T. Hickel, et al.
First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe. Physical Review B, 84, 144121, (2011) - M. Friák, T. Hickel, B. Grabowski, L. Lymperakis, et al.
Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physical Journal Plus, 126, 101, (2011) - A. Dick, F. Körmann, T. Hickel, J. Neugebauer
Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B, 84, 125101, (2011) - T. Gebhardt, D. Music, M. Ekholm, I. Abrikosov, et al.
The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys. Journal of Physics: Condensed Matter, 23, 246003, (2011) - B. Grabowski, T. Hickel, J. Neugebauer
Formation energies of point defects at finite temperatures. Physica Status Solidi B, 248, 1295–1308, (2011) - A. Abbasi, A. Dick, T. Hickel, J. Neugebauer
First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys. Acta Materialia, 59, 3041-3048, (2011) - F. Körmann, A. Dick, T. Hickel, J. Neugebauer
Role of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B, 83, 165114, (2011) - M. Friák, T. Hickel, F. Körmann, A. Udyansky, et al.
Determining the elasticity of materials employing quantum-mechanical approaches: from the electronic ground state to the limits of materials stability. Steel Research International, 82, 86-100, (2011) - R. Nazarov, T. Hickel, J. Neugebauer
First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron. Physical Review B, 82, 224104, (2010) - P. Elsternová, M. Friák, H. Fabritius, L. Lymperakis, et al.
Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia, 6, 4506-4512, (2010) - F. Körmann, A. Dick, T. Hickel, J. Neugebauer
Rescaled Monte Carlo approach for magnetic systems: ab initio thermodynamics of bcc iron. Physical Review B, 81, 134425, (2010) - B. Hallstedt, D. Djurovic, J. von Appen, R. Dronskowski, et al.
Thermodynamic properties of cementite (Fe3C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 129-133, (2010) - L. Ismer, T. Hickel, J. Neugebauer
Ab initio study of the solubility and kinetics of hydrogen in austenitic high Mn steels. Physical Review B, 81, 094111, (2010) - A. Dick, T. Hickel, J. Neugebauer
The effect of disorder on the concentration-dependence of stacking fault energies in Fe1-xMnx - A first principles study. Steel Research International, 80, 603 - 608, (2009) - F. Körmann, A. Dick, T. Hickel, J. Neugebauer
Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations. Physical Review B, 79, 184406-184411, (2009) - B. Grabowski, L. Ismer, T. Hickel, J. Neugebauer
Ab initio up to the melting point: anharmonicity and vacancies in aluminium. Physical Review B, 79, 134106, 1-16, (2009) - M. A. Uijttewaal, T. Hickel, J. Neugebauer, M. E. Gruner, P. Entel
Understanding the phase transitions of the Ni2MnGa magnetic shape memory system from first principles. Physical Review Letters, 102, 035702, 1-4, (2009) - T. Hickel, A. Dick, B. Grabowski, F. Körmann, J. Neugebauer
Steel design from fully parameter-free ab initio computer simulations. Steel Research International, 80, 4-8, (2009) - F. Körmann, A. Dick, B. Grabowski, B. Hallstedt, et al.
Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B, 78, 033102, (2008)
Professional Experience
Since 2023
Group leader at Bundesanstalt für Materialforschung und -prüfung (BAM)
2006 - 2022
Group leader at the Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany
2005 – 2006
Fellow of the Max-Planck society, Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany
2003 - 2005
Education
PhD, Physics, Humboldt-University Berlin
Diploma, Physics, Humboldt-University Berlin
MPhil, Mathematics, Loughborough University