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• 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 Fe_1-xMn_x - 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
  4^th 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
  18^th 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
  Ψ_k (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
  1^stInternational 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 8^th 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