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Max-Planck-Institut für Eisenforschung
1167
Max-Planck-Str. 1
40237 Düsseldorf
Tel.: +49 211 6792 575
E-Mail: hickel@mpie.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, H. Rösner, T. Hickel, 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, T. Hickel, 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, T. Hickel, S. Divinski
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) - X. Zhang, T. Hickel, J. Rogal, J. Neugebauer
Mechanism of collective interstitial ordering in Fe-C alloys. Nature Materials, 19, 849-854, (2020) - N. Esakkiraja, A. Gupta, T. Hickel, S. Divinski
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) - 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, J. Neugebauer, T. Hickel
Phonons in magnetically disordered materials: magnetic versus phononic time scales. Physical Review B, 101, 094201, (2020) - S. Mu, B. Dutta, T. Hickel
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. Körmann, J. Neugebauer, T. Hickel
Ab initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams. Physical Review Materials, 3, 084407, (2019) - J. Janssen, Y. Lysogorskiy, M. Todorova, T. Hickel, 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, T. Hickel, F. Körmann, B. Grabowski, 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, J. Neugebauer, G. Wilde, et al.
Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys. Physical Review Materials, 2, 073801, (2018) - A. Gupta, J. Neugebauer, G. Wilde, T. Hickel, S. Divinski
Non-monotonic effect of precipitation on grain boundary diffusion in Al-based alloys. Physical Review Materials, 2, 073801, (2018) - B. Weise, B. Dutta, T. Hickel
Role of disorder when upscaling magnetocaloric Ni-Co-Mn-Al Heusler alloys from thin films to ribbons. Scientific Reports, 8, 9147, (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) - 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, T. Hickel
Coupling phenomena in magnetocaloric materials. Energy Technology, 6, 1429-1447, (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) - C. Liebscher, M. Yao, P. Dey, B. Gault, 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) - A. Leineweber, T. Hickel, 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, D. Ponge, M. Haghighat, S. Sandlöbes, et al.
Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel. Acta Materialia, 140, 258-273, (2017) - T. A. Timmerscheidt, P. Dey, T. Hickel, J. Neugebauer
The role of κ-carbides as hydrogen traps in high-Mn steels. Metals, 7, 264, (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) - 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) - 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) - 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) - 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, T. Hickel, J. Neugebauer, M. Mrovec, C. Elsässer
First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe. Physical Review B, 93, 184108, (2016) - 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) - B. Dutta, T. Hickel, J. Neugebauer
Interplay of strain and interdiffusion in Heusler alloy bilayers. Physica Status Solidi RRL, 9, 321-325, (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, T. Hickel
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, T. Hickel
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, T. Hickel, Y. Du
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, B. Grabowski, T. Hickel, J. Neugebauer
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) - 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) - 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) - 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, T. Hickel, J. Neugebauer
Designing shape-memory Heusler alloys from first-principles. Applied Physics Letters, 99, 191904, (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) - 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) - 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) - B. Grabowski, T. Hickel, J. Neugebauer
Formation energies of point defects at finite temperatures. Physica Status Solidi B, 248, 1295–1308, (2011) - T. Gebhardt, I. Abrikosov, A. Dick, T. Hickel, J. Neugebauer
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) - 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) - 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) - 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) - 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) - 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) - B. Hallstedt, A. Dick, F. Körmann, T. Hickel, J. Neugebauer
Thermodynamic properties of cementite (Fe3C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 129-133, (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) - 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) - M. A. Uijttewaal, T. Hickel, J. Neugebauer, P. Entel
Understanding the phase transitions of the Ni2MnGa magnetic shape memory system from first principles. Physical Review Letters, 102, 035702, 1-4, (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)
- 22.09.2020
Bengü Tas Kavakbasi, Vladislav Kulitchkii, Ankit Gupta, Martin Peterlechner, et al.
Microstructure evolution of an Al-Sc-Zr-based alloy as a result of mechano-chemical coupling
Materials Science and Engineering Congress 2020 online conference, TU Darmstadt, Germany - 18.02.2020
Tilmann Hickel
Application of density functional theory in the context of phase diagram modelling invited
MSIT Winter School, Ringberg, Germany - 21.01.2020
Tilmann Hickel, Eunan McEniry, Roman Nazarov, Poulumi Dey
Ab initio basierte Simulation zur Wasserstoffversprödung in hoch-Mn Stählen invited
Seminar der Staatlichen Materialprüfungsanstalt Darmstadt, Institut für Werkstoffkunde, Germany - 15.01.2020
Tilmann Hickel, Ugur Aydin, Halil Sözen, Biswanath Dutta, et al.
Innovative concepts in materials design to boost renewable energies invited
Seminar des Institute for Innovative Technologies an der SRH Hochschule Berlin, Germany - 11.12.2019
Jörg Neugebauer, Jan Janßen, Liam Huber, Fritz Körmann, et al.
Construction and exploitation of large ab initio data spaces to design materials with superior mechanical properties invited
MRS-J: Materials Research Meeting 2019, Yokohama, Japan - 20.11.2019
Jörg Neugebauer, Jan Janßen, Fritz Körmann, Tilmann Hickel, Blazej Grabowski
Ab initio descriptors to design materials with superior mechanical properties invited
Materials Day, ETH Zürich, Germany - 09.09.2019
Tilmann Hickel, Jan Janßen, Halil Sözen, Fritz Körmann, et al.
Ab initio simulation of finite temperature phase stabilities: concepts and application invited
HetSys Launch Event, Warwick, UK - 05.08.2019
Jörg Neugebauer, Liam Huber, Fritz Körmann, Blazej Grabowski, Tilmann Hickel
Ab initio input for multiphysics models: Accuracy, performance and challenges invited
ISAM4: The fourth International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics, Friedrich-Alexander Universität Erlangen-Nürnberg (FAU), Germany - 27.06.2019
Ankit Gupta, Tilmann Hickel, Jörg Neugebauer, Bengü Tas Kavakbasi, et al.
Precipitate-induced nonlinearities of solute diffusion in Al-based alloys invited
15th Diffusion in Solids and Liquids (DSL) Conference, Athens, Greece - 04.06.2019
Tilmann Hickel, Biswanath Dutta, Irina Stockem, Fritz Körmann, Jörg Neugebauer
Ab initio design strategies for NiMn-based FSMA invited
6th Int. Conf. of Ferromagnetic Shape-Memory Alloys CFSMA, Prague, Czech Republic - 23.05.2019
Jörg Neugebauer, Jan Janßen, Tilmann Hickel
Automated uncertainty analysis and quantification for high-precision DFT calculations invited
Workshop "Precision Quantification in DFT", Louvaine-la-Neuve, Belgien - 04.04.2019
Tilmann Hickel, Jan Janßen, Halil Sözen, Fritz Körmann, et al.
High-throughput optimization of finite temperature phase stabilities: concepts and application invited
DPG Frühjahrstagung der Sektion Kondensierte Materie, Regensburg, Germany - 02.04.2019
Tilmann Hickel, Poulumi Dey, Eunan McEniry, Mengji Yao, et al.
κ carbide microstructures and the role of interfaces in high-Mn lightweight steels invited
High-Mn Steel 2019, Aachen, Germany - 13.03.2019
Jörg Neugebauer, Mira Todorova, Blazej Grabowski, Tilmann Hickel
Modelling structural materials in realistic environments by ab initio thermodynamics invited
TMS 2019, San Antonio, USA - 05.03.2019
Tilmann Hickel
Application of density functional theory in the context of phase diagram modelling invited
MSIT Winter School, Ringberg, Germany - 27.02.2019
Jörg Neugebauer, Jan Janßen, Liam Huber, Yuji Ikeda, et al.
Materials design in high dimensional chemical and structural configuration spaces invited
TMS 2020, San Diego, California, USA - 31.01.2019
Jörg Neugebauer, Jan Janßen, Fritz Körmann, Tilmann Hickel, Blazej Grabowski
Exploration of large ab initio data spaces to design materials with superior mechanical properties invited
Physics and Theoretical Division Colloquium, Los Alamos National Laboratory, USA - 28.10.2018
Jörg Neugebauer, Jan Janßen, Fritz Körmann, Blazej Grabowski, Tilmann Hickel
Exploration of large ab initio data spaces to design structural materials with superior mechanical properties invited
MMM 2018 Conference, Osaka, Japan - 15.10.2018
Jörg Neugebauer, L.-F Zhu, Fritz Körmann, Blazej Grabowski, Tilmann Hickel
Data driven approaches in materials design: theory meets experiment invited
RCTP-2018 Conference, Moscow, Russia - 10.07.2018
Tilmann Hickel, Poulumi Dey, Biswanath Dutta, Martin Friák, Jörg Neugebauer
Phase stability and chemical composition of nano precipitates: A first principles study for the example of κ carbides invited
Thermec 2018, Conference, Paris, France - 14.06.2018
Tilmann Hickel, Blazej Grabowski, Fritz Körmann, Albert Glensk
Understanding phase stabilities and microstructure formation with finite temperature ab initio methods invited
MPIE Lecture Series. Düsseldorf, Germany - 01.06.2018
Tilmann Hickel
Characterizing complex materials by ab initio methods invited
Abteilungskolloquium, BAM Berlin, Germany - 25.06.2018
Tilmann Hickel
High-throughput optimization of the phase stability of complex alloys
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany - 16.04.2018
Tilmann Hickel, Albert Glensk, Roman Nazarov, Ugur Aydin, et al.
Ab initio thermodynamics of point defects in metals: Hydrogen, vacancies and their interaction invited
2018 Joint ICTP-IAEA School and Workshop on Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments, Trieste, Italy - 11.03.2018
Jörg Neugebauer, Jan Janßen, Fritz Körmann, Blazej Grabowski, Tilmann Hickel
Exploration of large ab initio data spaces to design structural materials with superior mechanical properties invited
Hume-Rothery Award Symposium, TMS Conference. Phoenix, USA - 11.03.2018
Tilmann Hickel, Jörg Neugebauer, Fritz Körmann, Blazej Grabowski, Mira Todorova
Modelling structural materials in realistic environments by ab initio thermodynamics invited
MS 2018 Annual Meeting. Phoenix, USA - 03.04.2018
Jörg Neugebauer, L.-F Zhu, Fritz Körmann, Blazej Grabowski, Tilmann Hickel
From electrons to the design of structurally complex materials invited
SFB ViCoM conference EPT 2018: From electrons to phase transitions, Vienna, Austria - 26.02.2018
Tilmann Hickel, Ivan Bleskov, Poulumi Dey, Fritz Körmann, et al.
Strengthening mechanisms in a precipitation hardened high-Mn lightweight steel invited
6th ESISM Workshop on Fundamental Issues of Structural Materials, Kyoto, Japan - 26.02.2018
Jörg Neugebauer, Mira Todorova, Blazej Grabowski, Tilmann Hickel, Gerard Leyson
Understanding the fundamental mechanisms behind H embrittlement: An ab initio guided multiscale approach invited
Max-Planck-Institut für Plasmaphysik, Garching, Germany - 15.02.2018
Poulumi Dey, Tilmann Hickel, Jörg Neugebauer
Understanding hydrogen embrittlement based on ab initio methods invited
Linköping University, Sweden - 15.02.2018
Biswanath Dutta, Fritz Körmann, Tilmann Hickel, Jörg Neugebauer
Role of temperature dependent excitations and the coupling between them in functional materials: Ab-initio insights invited
Linköping University, Sweden - 21.11.2017
Biswanath Dutta, Fritz Körmann, Jörg Neugebauer, Tilmann Hickel
Temperature-driven effects in functional materials: Ab initio insights invited
University Pierre and Marie Curie, Paris, France - 09.10.2017
Jörg Neugebauer, Tilmann Hickel, Zongrui Pei, Jan Janßen
Materials discovery and design at finite temperatures invited
MS&T, Pittsburgh, USA - 03.10.2017
Ali Zendegani, Michaela Šlapáková, Christian Leinebach, Frank Stein, et al.
Impact of magnetism on the stability of topologically close-packed (TCP) phases in Fe-Nb alloys
Intermetallics 2017, Bad Staffelstein, Germany - 22.09.2017
Jörg Neugebauer, Tilmann Hickel
Modelling structural materials in realistic environments by ab initio thermodynamics invited
EUROMAT 2017, Thessaloniki, Greece - 11.09.2017
Tilmann Hickel, Ivan Bleskov, Ugur Aydin, Fritz Körmann, et al.
Quantum mechanically guided materials design invited
Summer school: Materials 4.0 - The digitally enabled atom to system revolution, Dresden, Germany - 04.09.2017
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Sampling of the magnetic and structural phase transition in iron using BOPs
CM-ICAMS Workshop, Ebernburg, Germany - 22.05.2017
Albert Glensk, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer, et al.
Ab initio determination of phonon lifetimes up to the melting point invited
EMRS Spring Meeting 2017, Strasbourg, France - 09.05.2017
Martin Staadt, Jutta Rogal, Tilmann Hickel, Jörg Neugebauer, Ralf Drautz
Sampling of the magnetic and structural phase transition in iron using bond-order potentials
SurMat Seminar, Meschede, Germany - 20.03.2017
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Sampling of the magnetic structure in bcc and fcc iron using bond-order potentials
DPG Spring Meeting, Dresden, Germany - 26.02.2017
Fritz Körmann, Ivan Bleskov, Blazej Grabowski, Biswanath Dutta, et al.
Parameter-free finite-temperature computations of stacking fault energies for magnetic materials invited
TMS Annual Meeting, San Diego, USA - 26.02.2017
Jörg Neugebauer, Xie Zhang, Fritz Körmann, Tilmann Hickel, Gerard Leyson
Ab Initio guided design of high strength steels: Where do we stand? invited
TMS Annual Meeting, San Diego, USA - 28.02.2017
Matous Mrovec, Davide Di Stefano, Christian Elsässer, Roman Nazarov, et al.
New insights into H trapping and diffusion in steel microstructures obtained from atomistic simulations invited
TMS Annual Meeting, San Diego, USA - 16.01.2017
Tilmann Hickel, Eunan McEniry, Poulumi Dey, Jörg Neugebauer, et al.
The first principles approach: Insights into hydrogen trapping by microstructures in steels invited
Royal Society Discussion Meeting: The challenges of hydrogen and metals, London, UK - 09.01.2017
Tilmann Hickel, Poulumi Dey, Matous Mrovec, Eunan McEniry, Jörg Neugebauer
Ab initio insights into interface in steels: Fundamentals, recent results & outlook
Retreat of the SN department, Tegernsee, Germany - 25.10.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentials
Materials Day, Bochum, Germany - 03.10.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentials
ADIS 2016, Tegernsee, Germany - 26.06.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Sampling atomic and magnetic degrees of freedom in Fe using bond-order potentials
Computational Materials Science Workshop, Domburg, The Netherlands - 31.05.2016
Tilmann Hickel
Ab initio predicted phase stabilities of complex materials at finite temperatures
Materials Chain International Conference 2016, Bochum, Germany - 30.05.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentials
Materials Chain International Conference 2016, Bochum, Germany - 02.05.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Sampling atomic and magnetic degrees of freedom in Fe using bond-order potentials
ICAMS Advanced Discussions 2016, Bochum, Germany - 05.04.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Metropolis Monte Carlo sampling in Fe including atomic and magnetic degrees of freedom
SurMat Seminar, Altenkirchen, Germany - 07.03.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Sampling free energies of different phases in Fe including atomic and magnetic degrees of freedom
DPG Spring Meeting, Regensburg, Germany - 27.04.2015
Martin Staadt, Jutta Rogal, Tilmann Hickel, Ralf Drautz, Jörg Neugebauer
Sampling of iron free energy using embedded atom and bond-order potentials
IMPRS-SurMat Workshop, Düsseldorf, Germany - 24.11.2014
Tilmann Hickel
Understanding complex materials at finite temperatures by ab inito methods invited
Kolloquium des Instituts für Materialwissenschaft der Universität Stuttgart, Stuttgart, Germany - 18.08.2014
Tilmann Hickel, Albert Glensk, Roman Nazarov, Halil Sözen, et al.
Ab initio determination of point defects and derived diffusion properties in metals invited
International conference on diffusion in materials, DIMAT2014, Münster, Germany - 26.05.2014
Tilmann Hickel, Roman Nazarov, Eunan McEniry, Suhas Dey, Jörg Neugebauer
Impact of light elements on interface properties in steels invited
CECAM workshop “Modeling Metal Failure Across Multiple Scales”, Lausanne, Switzerland - 08.05.2014
Tilmann Hickel
Ab initio basierte Methoden der mechanismen-orientierten Werkstoffentwicklung invited
Materialwissenschaftliches Kolloquium der Salzgitter Mannesmann Forschung, Duisburg, Germany - 06.05.2014
Tilmann Hickel, Roman Nazarov, Eunan McEniry, Aurab Chakrabarty, et al.
Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels invited
SteelyHydrogen 2014, International conference on hydrogen in steels, Ghent, Belgium - 16.04.2014
Tilmann Hickel
Understanding complex materials at finite temperatures by ab inito methods invited
Physikalisches Kolloquium der TU Chemnitz, Chemnitz, Germany - 25.03.2014
Alvin Ladines, Thomas Hammerschmidt, Tilmann Hickel, Jörg Neugebauer, Ralf Drautz
Trends in structural stability and bulk properties of topologically close-packed phases in Fe-transition metal systems
IMPRS-SurMat Evaluation, MPIE, Düsseldorf, Germany - 18.03.2014
Tilmann Hickel, Fritz Körmann, Alexey Dick, Ivan Bleskov, Jörg Neugebauer
Ab initio based modelling of stacking fault energies in high-strength steels invited
International Seminar on Process Chain Simulation and Related Topics, Karlsruhe, Germany - 19.02.2014
Tilmann Hickel, Roman Nazarov, Eunan McEniry, Aurab Chakrabarty, et al.
Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels invited
TMS Annual Meeting and Exhibition, San Diego, USA - 23.01.2014
Tilmann Hickel, Roman Nazarov, Eunan McEniry, Aurab Chakrabarty, et al.
Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels invited
MPIE Workshop on Hydrogen Embrittlement, Düsseldorf, Germany - 10.01.2014
Tilmann Hickel, Albert Glensk, Blazej Grabowski, Fritz Körmann, Jörg Neugebauer
Thermodynamics of materials up to the melting point: The role of anharmonicities invited
Asia Sweden meeting on understanding functional materials from lattice dynamics, Guwahati, India - 11.11.2013
Tilmann Hickel, Ingo Opahle
Magneto-calorics: interplay of magnetic and lattice degrees of freedom
ICAMS Advanced Discussions, Bochum, Germany - 09.09.2013
Tilmann Hickel, Biswanath Dutta, Fritz Körmann, Jörg Neugebauer
Coupling of magnetic and lattice degrees of freedom: ab initio derived consequences for phase diagrams invited
EUROMAT 2013, Sevilla, Spain - 19.06.2013
Tilmann Hickel, Fritz Körmann, Blazej Grabowski, Jörg Neugebauer
Magnetism at finite temperatures: ab initio results for Fe and Cr invited
4th Sino-German Symposium, Bochum, Germany - 04.06.2013
Tilmann Hickel, Fritz Körmann, Ivan Bleskov, Jörg Neugebauer
Ab initio investigation of austenitic steels: the interplay of composition, magnetism and mechanical behaviour invited
4th n-FAME & 22nd Fe-Cr workshop, Edinburgh, UK - 29.05.2013
Suzana Fries, Tilmann Hickel
Thermodynamic description of unaries: an overview of the Ringberg Unary Workshop 2013 invited
CALPHAD XLII, San Sebastian, Spain - 06.05.2013
Fritz Körmann, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
Materials design based on predictive ab initio thermodynamics
ICAMS² 2013, International Colloquium on Advanced Materials Simulation, Bochum, Germany - 03.03.2013
Fritz Körmann, Blazej Grabowski, Biswanath Dutta, Tilmann Hickel, Jörg Neugebauer
First-principles thermodynamics of paramagnetic gamma Fe invited
TMS 2013, San Antonio, USA - 19.02.2013
Tilmann Hickel, Biswanath Dutta, Fritz Körmann, Jörg Neugebauer
Coupling of magnetic and lattice degrees of freedom: ab initio insights for magnetic shape-memory alloys invited
Workshop on Magnetoelastic Coupling in Functional Materials, Chicheley Hall, UK - 30.01.2013
Tilmann Hickel, Biswanath Dutta, Ali Al-Zubi, Jörg Neugebauer
Ab initio prediction of free energies and martensitic phase transitions in magnetic shape memory alloys invited
International Symposium on "Non-ergodic behaviour in martensites", Duisburg, Germany - 04.10.2012
Jörg Neugebauer, Fritz Körmann, Blazej Grabowski, Tilmann Hickel
Ab-initio computation of free energies invited
MDWS1: Workshop on Quantum and Atomistic Modeling of Materials Defects, Los Angeles, USA - 27.06.2012
Mauro Palumbo, Suzana Fries, Thomas Hammerschmidt, Fritz Körmann, Tilmann Hickel
SAPIENS thermophysical database for pure elements: DFT and experiments
18th Symposium on Thermophysical Properties, Boulder, USA - 24.06.2012
Fritz Körmann, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
Advancing ab initio methods to finite temperatures: the opening of new routes in materials design invited
Seminar Talk, Institute on Quantum Materials Science, Yekaterinburg, Russia - 07.06.2012
Mauro Palumbo, Fritz Körmann, Tilmann Hickel, Thomas Hammerschmidt, et al.
Progress on SAPIENS thermophysical database for unaries
CALPHAD XLI 2012, Berkeley, USA - 05.06.2012
Jörg Neugebauer, Albert Glensk, Blazej Grabowski, Tilmann Hickel
Vacancy concentrations from 0K to the melting temperature in unary fcc metals: discovery of large non-Arrhenius effects invited
CALPHAD XLI 2012, Berkeley, USA - 23.05.2012
Fritz Körmann, Alexey Dick, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
The influence of magnetic excitations on the phase stability of metals and steels invited
Seminar talk, Forschungszentrum Jülich, Jülich, Germany - 14.05.2012
Tilmann Hickel
Advancing ab initio methods to finite temperatures: the opening of new routes in materials design invited
Faculty of Physics and Astronomy, Ruhr-Universität Bochum, Bochum, Germany - 28.03.2012
Tilmann Hickel, Alexey Dick, Fritz Körmann, Blazej Grabowski, Jörg Neugebauer
Advancing ab-initio to finite temperatures for applications in materials design invited
DPG Spring meeting 2012, Berlin, Germany - 28.03.2012
Mauro Palumbo, Suzana Fries, Thomas Hammerschmidt, Ralf Drautz, et al.
SAPIENS, a DFT and experimental-based thermophysical database for pure elements
DPG Spring Meeting 2012, Berlin, Germany - 26.03.2012
Jörg Neugebauer, Blazej Grabowski, Tilmann Hickel
Long-time scale simulations to determine accurate ab-initio free energies invited
BEMOD, international workshop, Dresden, Germany - 13.03.2012
Jörg Neugebauer, Fritz Körmann, Alexey Dick, Albert Glensk, et al.
Fully ab-initio determination of free energies: where do we stand? invited
TMS Spring Meeting, Orlando, USA - 24.05.2011
Mauro Palumbo, Suzana Fries, Tilmann Hickel, Andrea Dal Corso, et al.
The challenge of covering thermodynamic properties not only at high temperature but also at low temperature: a progress report
XL CALPHAD, Computer Coupling of Phase Diagrams and Thermochemistry, Rio de Janeiro, Brazil - 30.11.2010
Jörg Neugebauer, Blazej Grabowski, Fritz Körmann, Johann von Pezold, Tilmann Hickel
Ab initio based modeling of novel high-strength steels: from a predictive thermodynamic description to tailored mechanical properties invited
Materials Research Society (MRS) Fall Meeting 2010, Boston, USA - 23.11.2010
Jörg Neugebauer, Blazej Grabowski, Fritz Körmann, Alexey Dick, Tilmann Hickel
Ab initio determination of free energies at finite temperatures for high-throughput modeling invited
Materials Discovery by Scale‐Bridging High‐Throughput Experimentation and Modelling Workshop, Ruhr-Universität Bochum, Bochum, Germany - 15.09.2010
Jörg Neugebauer, Blazej Grabowski, Fritz Körmann, Alexey Dick, et al.
Materials design based on ab initio thermodynamics: Development of accurate and efficient multiscale strategies invited
Ψk (Psi-k) Conference 2010, Berlin, Germany - 03.07.2010
Tilmann Hickel, Blazej Grabowski, Fritz Körmann, Alexey Dick, Jörg Neugebauer
Using ab initio methods to predict thermodynamic properties of metals invited
Summer School on Computational Materials Science, San Sebastian, Spain - 23.06.2010
Tilmann Hickel, Matthe Uijttewaal, Ali Al-Zubi, Jörg Neugebauer
Ab initio simulation of magnetic shape memory alloys: the interplay of magnetic and vibrational degrees of freedom invited
Oberseminar: Ultraschnelle Dynamik in Festkörpern und an Grenzflächen, Universtität Duisburg-Essen, Germany - 23.05.2010
Mauro Palumbo, Malin Selleby, Bo Sundman, Tilmann Hickel, Suzana Fries
On the lattice stabilities of pure Cr and pure Fe
CALPHAD XXXIX, Jeju, South Korea - 21.03.2010
Tilmann Hickel
Computational Phase Studies: deriving thermodynamic properties of metals from first principles
DPG Spring Meeting 2010, Regensburg, Germany - 30.11.2009
Tilmann Hickel
Computational phase studies: deriving free energies and phase transitions from first principles invited
Fall Meeting of the Materials Research Society (MRS), Boston (MA), USA - 30.11.2009
Blazej Grabowski, Lars Ismer, Tilmann Hickel, Jörg Neugebauer
Ab initio up to the melting point: anharmonicity and vacancies in aluminum
Fall Meeting of the Materials Research Society (MRS), Boston, USA - 01.10.2009
Tilmann Hickel, Fritz Körmann, Alexey Dick, Jörg Neugebauer
Considerations on the magnetic contribution to the free energy of Fe and related alloys
MCA-Fe. International workshop Modern computational approaches in iron based alloys, Ekaterinburg, Russia - 15.09.2009
Tilmann Hickel, Matthe Uijttewaal, Jörg Neugebauer
First principles determination of phase transitions in magnetic shape memory alloys
1stInternational Conference on Material Modeling, Dortmund, Germany - 07.09.2009
Fritz Körmann, Alexey Dick, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
Towards a first-principles understanding of the iron phase diagram
Euromat 2009, Glasgow, UK - 07.09.2009
Tilmann Hickel, Matthe Uijttewaal, Jörg Neugebauer
First principles determination of phase transitions in magnetic shape memory alloys
Euromat 2009, Glasgow, UK - 07.09.2009
Alexey Dick, Tilmann Hickel, Jörg Neugebauer
Stacking fault energies In austenitic FeMn alloys: an ab initio study
Euromat 2009, Glasgow, UK - 07.09.2009
Tilmann Hickel, Jörg Neugebauer
First principles determination of phase transitions in magnetic shape memory alloys.
Esomat 2009. The 8th European Symposium on Martensitic Transformations, Prague, Czech Republic - 25.08.2009
Tilmann Hickel, Fritz Körmann, Alexey Dick, Jörg Neugebauer
First principles simulation of thermodynamic properties of Fe and Fe-based alloys
THERMEC 2009. International conference on processing and manufacturing of advanced materials, Berlin, Germany - 16.08.2009
Tilmann Hickel, Blazej Grabowski, Fritz Körmann, Alexey Dick, Jörg Neugebauer
The accuracy of first principles methods in predicting thermodynamic properties of metals invited
XVIII International Material Research Conference, Cancun, Mexico - 08.06.2009
Jörg Neugebauer, Blazej Grabowski, Fritz Körmann, Alexey Dick, Tilmann Hickel
Ab initio thermodynamics: status, applications and challenges invited
The second Sino-German Symposium on 'Computational Thermodynamics and Kinetics and Their Applications to Solidification', Aachen, Germany - 08.06.2009
Tilmann Hickel, Matthe Uijttewaal, Blazej Grabowski, Jörg Neugebauer
First principles determination of phase transitions in magnetic shape memory alloys invited
2. Sino-German Symposium on 'Computational Thermodynamics and Kinetics and Their Applications to Solidification', Aachen, Germany - 27.05.2009
Tilmann Hickel, Blazej Grabowski, Lars Ismer, Jörg Neugebauer
Role of atomistic simulations in the prediction of thermodynamic properties of materials
Workshop on Multi-Scale Computational Materials Design of Structural Materials, POSCO international center, Pohang, South Korea - 24.05.2009
Alexey Dick, Tilmann Hickel, Jörg Neugebauer
First principles predictions of stacking fault properties in FeMn alloys
Asia Steel Conference, Busan, South Korea - 24.05.2009
Tilmann Hickel, Blazej Grabowski, Fritz Körmann, Alexey Dick, Jörg Neugebauer
The accuracy of first principles methods in predicting thermodynamic properties of metals invited
Asia Steel Conference, Busan, South Korea - 22.03.2009
Fritz Körmann, Alexey Dick, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
The free energy of iron: integrated ab initio derivation of vibrational, electronic, and magnetic contributions
DPG Spring Meeting 2009, Dresden, Germany - 22.03.2009
Blazej Grabowski, Lars Ismer, Tilmann Hickel, Jörg Neugebauer
Ab initio up to the melting point: anharmonicity and vacancies in aluminum
DPG Spring Meeting 2009, Dresden, Germany - 22.03.2009
Tilmann Hickel, Matthe Uijttewaal, Jörg Neugebauer
First principles determination of phase transitions in magnetic shape memory alloys
DPG Spring Meeting 2009, Dresden, Germany - 22.03.2009
Lars Ismer, Tilmann Hickel, Jörg Neugebauer
Effect of interstitial carbon on the magnetic structure of fcc iron: towards an ab-initio understanding of austenitic steels
DPG Spring Meeting 2009, Dresden, Germany - 16.03.2009
Blazej Grabowski, Lars Ismer, Tilmann Hickel, Jörg Neugebauer
Ab initio up to the melting point: anharmonicity and vacancies in aluminum
APS March Meeting, Pittsburgh (PA), USA - 16.03.2009
Tilmann Hickel, Matthe Uijttewaal, Jörg Neugebauer
First principles determination of phase transitions in magnetic shape memory alloys
APS March Meeting, Pittsburgh (PA), USA - 19.01.2009
Tilmann Hickel
First principles determination of thermodynamic properties in metals
ASG Modelling, Abteilung Computergestütztes Material-Design, Max-Planck Institut für Eisenforschung Düsseldorf, Germany
Professional Experience
Since 2006
Group leader at the Max-Planck-Instut für Eisenforschung GmbH, Düsseldorf, Germany
2005 – 2006
Fellow of the Max-Planck society, Max-Planck-Instut für Eisenforschung GmbH, Düsseldorf, Germany
2003 - 2005
Scientific Research Assistent, Insitute of Physics, Humboldt-University Berlin, Germany
Education
Dipl.-Phys., Physics, Humboldt-Universität Berlin
PhD, Physics, Humboldt-Universität Berlin
MPhil, Physics, Loughborough University