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Just another WordPress site - Ruhr-Universität Bochum

BAM
Dr. Tilmann Hickel

Research Group Leader

Department: Ab Initio Based Modelling

MPIE Düsseldorf

Contact


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

Publications
  • 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)
Talks and Posters
  • 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
Short CV

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

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