ICAMS Members
Prof. Jörg Neugebauer
Advanced Study Group LeaderAb Initio Based ModellingMax-Planck-Institut für Eisenforschung
Max-Planck-Str. 1
40237 Düsseldorf
Tel. +49 211 6792 570
Fax: +49 211 6792 465
Email: Jörg Neugebauer
Research Interests:
Ab initio (parameter free) scalebridging computer simulations
Ab initio based thermodynamics and kinetics
Surface and defect physics
Theory on epitaxy, solidification, microstructure
- M. Grabowski, X. Zhang, O. Waseda, 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, American Physical Society, 102, 144101, (2020)
- X. Zhang, H. Wang, T. Hickel, J. Rogal et al.
Mechanism of collective interstitial ordering in Fe-C alloys, Nature Materials, Springer Nature Switzerland AG, Cham (CH), 19, 849-854, (2020)
- L.-F. Zhu, F. Körmann, A. V. Ruban, J. Neugebauer et al.
Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: application to Al and magnetic Ni, Physical Review B, 101, 144108, (2020)
- X. Wu, Z. Li, Z. Rao, Y. Ikeda et al.
Role of magnetic ordering for the design of quinary TWIP-TRIP high entropy alloys, Physical Review Materials, American Physical Society, 4, 033601, (2020)
- B. Dutta, F. Körmann, S. Ghosh, B. Sanyal et al.
Phonons in magnetically disordered materials: magnetic versus phononic time scales, Physical Review B, American Physical Society, 101, 094201, (2020)
- H. Zhao, L. Huber, W. Lu, N. J. Peter et al.
Interplay of chemistry and faceting at grain boundaries in a model Al alloy, Physical Review Letters, American Physical Society, 124, 106102, (2020)
- H. I. Sözen, T. Hickel, J. Neugebauer.
Impact of magnetism on the phase stability of rare-earth based hard magnetic materials, Calphad, Elsevier, 68, 101731, (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, American Physical Society, 123, 235501, (2019)
- S. Katnagallu, L. T. Stephenson, I. Mouton, C. Freysoldt et al.
Imaging individual solute atoms at crystalline imperfections in metals, New Journal of Physics, 21, 123020, (2019)
- Y. Ikeda, I. Tanaka, J. Neugebauer, F. Körmann.
Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy, Physical Review Letters, American Physical Society, 3, 113603, (2019)
- D. Korbmacher, A. Glensk, A. I. Duff, M. Finnis et al.
Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the beta to omega transformation in titanium, Physical Review B, American Physical Society, 100, 104110, (2019)
- H. I. Sözen, S. Ener, F. Maccari, K. P. Skokov et al.
Ab initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams, Physical Review Materials, American Physical Society, 3, 084407, (2019)
- B. Grabowski, Y. Ikeda, P. Srinivasan, F. Körmann et al.
Ab initio vibrational free energies including anharmonicity for multicomponent alloys, npj Computational Materials, Springer Nature Switzerland AG, Cham (CH), 5, 80, (2019)
- J. Janssen, S. Surendralal, Y. Lysogorskiy, M. Todorova et al.
Pyiron: an integrated development environment for computational materials science, Computational Materials Science, 163, 24-36, (2019)
- T. Kostiuchenko, F. Körmann, J. Neugebauer, A. Shapeev.
Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials, npj Computational Materials, Springer Nature Switzerland AG, Cham (CH), 5, 55, (2019)
- A. Kwiatkowski da Silva, R. Darvishi Kamachali, D. Ponge, B. Gault et al.
Thermodynamics of grain boundary segregation, interfacial spinodal and their relevance for nucleation during solid-solid phase transitions, Acta Materialia, Elsevier Ltd., 168, 109-120, (2019)
- S. Katnagallu, B. Gault, B. Grabowski, J. Neugebauer et al.
Advanced data mining in field ion microscopy, Materials Characterization, 146, 307-318, (2018)
- X. Zhang, B. Grabowski, F. Körmann, A. V. Ruban et al.
Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni, Physical Review B, 98, 224106, (2018)
- J. Möller, M. Mrovec, I. Bleskov, J. Neugebauer et al.
{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials, Physical Review Materials, 2, 093606, (2018)
- I. Stockem, A. Bergman, A. Glensk, T. Hickel et al.
Anomalous phonon lifetime shortening in paramagnetic CrN caused by spin-lattice coupling: A combined spin and ab initio molecular dynamics study, Physical Review Letters, 121, 125902, (2018)
- Y. Ikeda, F. Körmann, I. Tanaka, J. Neugebauer.
Impact of chemical fluctuations on Stacking-Fault energies of CrCoNi and CrMnFeCoNi high-entropy alloys from first principles, Entropy, 20, 655, (2018)
- A. Gupta, V. Kulitcki, B. T. Kavakbasi, Y. Buranova et al.
Non-monotonic effect of precipitation on grain boundary diffusion in Al-based alloys, Physical Review Materials, 2, 073801, (2018)
- A. Gupta, V. Kulitcki, B. Kavakbasi, J. Neugebauer et al.
Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys, Physical Review Materials, 2, 073801, (2018)
- Y. Gong, B. Grabowski, A. Glensk, F. Körmann et al.
Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni, Physical Review B, 97, 214106, (2018)
- X. Zhang, B. Grabowski, T. Hickel, J. Neugebauer.
Calculating free energies of point defects from ab initio, Computational Materials Science, Elsevier, 148, 249-259, (2018)
- E. J. McEniry, T. Hickel, J. Neugebauer.
Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures, Acta Materialia, Elsevier, 150, 53-58, (2018)
- D. Korbmacher, J. von Pezold, S. Brinckmann, J. Neugebauer et al.
Modeling of phase equilibria in Ni-H: Bridging the atomistic with the continuum scale, Metals, MDPI, Basel, Switzerland, 8, 280, (2018)
- R. Hadian, B. Grabowski, M. Finnis, J. Neugebauer.
Migration mechanisms of a faceted grain boundary, Physical Review Materials, 2, 043601, (2018)
- Y. Ikeda, F. Körmann, B. Dutta, A. Carreras et al.
Temperature-dependent phonon spectra of magnetic random solid solutions, Computational Materials, npj, 4, 7, (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, M. Lipinska-Chwalek et al.
Tetragonal fcc-Fe induced by kappa-carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory, Physiacal Review Materials, 2, 023804, (2018)
- L. Zhu, B. Grabowski, J. Neugebauer.
Efficient approach to compute melting properties fully from ab initio with application to Cu, Physical Review B, 96, 224202, (2017)
- Z. Li, F. Körmann, B. Grabowski, J. Neugebauer et al.
Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity, Acta Materialia, Elsevier, 136, 262-270, (2017)
- C. Hüter, J. Neugebauer, G. Boussinot, B. Svendsen et al.
Modelling of grain boundary dynamics using amplitude equations, Continuum Mechanics and Thermodynamics, Springer Link, 29, 895-911, (2017)
- T. A. Timmerscheidt, P. Dey, D. Bogdanovski, J. von Appen et al.
The role of κ-carbides as hydrogen traps in high-Mn steels, Metals, 7, 264, (2017)
- E. J. 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)
- L. Huber, B. Grabowski, M. Militzer, J. Neugebauer et al.
Ab initio modelling of solute segregation energies to a general grain boundary, Acta Materialia, Elsevier, 132, 138-148, (2017)
- X. Zhang, B. Grabowski, F. Körmann, C. Freysoldt et al.
Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures, Physical Review B, 95, 165126, (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)
- A. Kwiatkowski da Silva, G. P. Leyson, M. Kuzmina, D. Ponge et al.
Confined chemical and structural states at dislocations in Fe–9wt%Mn steels: A correlative TEM-atom probe study combined with multiscale modelling, Acta Materialia, Elsevier, 124, 305-315, (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)
- W. Ko, S. Maisel, B. Grabowski, J. Jeon et al.
Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys, Acta Materialia, Elsevier, 123, 90-101, (2017)
- X. Zhang, T. Hickel, J. Rogal, J. Neugebauer.
Interplay between interstitial displacement and displacive lattice transformations, Physical Review B, 94, 104109, (2016)
- D. Di Stefano, R. Nazarov, T. Hickel, J. Neugebauer et al.
First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe, Physical Review B, 93, 184108, (2016)
- C. P. Race, R. Hadian, J. von Pezold, B. Grabowski et al.
Mechanisms and kinetics of the migration of grain boundaries containing extended defects, Physical Review B, 92, 174115, (2015)
- D. C. Ma, B. Grabowski, F. Körmann, J. Neugebauer et al.
Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one, Acta Materialia, 100, 90-97, (2015)
- Z. Pei, D. Ma, M. Friák, B. Svendsen et al.
From generalized stacking fault energies to dislocation properties: Five-energy-point approach and solid solution effects in magnesium, Physical Review B, 108, 293-300, (2015)
- D. Ma, M. Friák, J. von Pezold, J. Neugebauer et al.
Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stress, Acta Materialia, 98, 367-376, (2015)
- W. S. Ko, B. Grabowski, J. Neugebauer.
Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition, Physical Review B, 92, 134107, (2015)
- K. Bhogireddy, C. Hüter, J. Neugebauer, O. Shchyglo et al.
From wetting to melting along grain boundaries using phase field and sharp interface methods, Computational Materials Science, 108, 293-300, (2015)
- L.-F. Huang, B. Grabowski, E. McEniry, D. R. Trinkle et al.
Importance of coordination number and bond length in titanium revealed by electronic structure investigations, Physica Status Solidi B, 252, 1907-1924, (2015)
- A. I. Duff, T. Davey, D. Korbmacher, A. Glensk et al.
Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC, Physical Review B, 91, 214311, (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)
- 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)
- G. Leyson, B. Grabowski, J. Neugebauer.
Multiscale description of dislocation induced nano-hydrides, Acta Materialia, 89, 50-59, (2015)
- K. D. Bauer, M. Todorova, K. Hingerl, J. Neugebauer.
A first principles investigation of zinc induced embrittlement at grain boundaries in bcc iron, Acta Materialia, 90, 69-76, (2015)
- B. Dutta, T. Hickel, J. Neugebauer, C. Behler et al.
Interplay of strain and interdiffusion in Heusler alloy bilayers, Physica Status Solidi RRL, 9, 321-325, (2015)
- D. C. Ma, D. Raabe, M. Friák, J. von Pezold et al.
Computationally efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation, Acta Materialia, 85, 53-66, (2015)
- M. Todorova, J. Neugebauer.
Connecting semiconductor defect chemistry with electrochemistry: Impact of the electrolyte on the formation and concentration of point defects in ZnO, Surface Science, 631, 190-195, (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)
- 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. G. Fries, A. Dal Corso, F. Körmann et al.
Reliability evaluation of thermophysical properties from first-principles calculations, Journal of Physics: Condensed Matter, IOP Publishing Ltd, Bristol and Philadelphia, 26, 335401, (2014)
- V. Sai Pavan Bhogireddy, C. Hüter, J. Neugebauer, I. Steinbach et al.
Phase-field modeling of grain-boundary premelting using obstacle potentials, Physical Review E, The American Physical Society, 90, 012401, (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)
- J. Rogal, S. V. Divinski, M. Finnis, A. Glensk et al.
Perspectives on point defect thermodynamics, Physica Status Solidi B, 251, 97-129, (2014)
- 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)
- T. Hickel, M. Uijttewaal, A. Al-Zubi, B. Dutta et al.
Ab initio-based prediction of phase diagrams: application to magnetic shape memory alloys, Advanced Engineering Materials, 14, 547-561, (2012)
- M. Schick, B. Hallstedt, A. Glensk, B. Grabowski et al.
Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg-Si system, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 37, 77-86, (2012)
- S. Sandlöbes, M. Friák, S. Zäfferer, A. Dick et al.
The relation between ductility and stacking fault energies in Mg and Mg-Y alloys, Acta Materialia, 60, 3011-3021, (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 et al.
Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron, Physical Review B, 85, 125104, (2012)
- D. Holec, M. Friák, J. Neugebauer, P.H. Mayrhofer.
Trends in the elastic response of binary early transition metal nitrides, Physical Review B, 85, 064101, (2012)
- L. Zhu, M. Friák, A. Dick, B. Grabowski et al.
First-principles study of the thermodynamic and elastic properties of eutectic Fe-Ti alloys, Acta Materialia, 60, 1594-1602, (2012)
- T. Hickel, B. Grabowski, F. Körmann, J. Neugebauer.
Advancing density functional theory to finite temperatures: methods and applications in steel design, Journal of Physics: Condensed matter, 24, 053202, (2012)
- B. Grabowski, P. Söderlind, T. Hickel, J. Neugebauer.
Temperature-driven phase transitions from first principles including all relevant excitations: the fcc-to-bcc transition in Ca, Physical Review B, 84, 214107, (2011)
- M. Siewert, M. Gruner, A. Dannenberg, A. Chakrabarti et al.
Designing shape-memory Heusler alloys from first-principles, Applied Physics Letters, 99, 191904, (2011)
- 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)
- J. von Pezold, L. Lymperakis, J. Neugebauer.
Hydrogen-enhanced local plasticity at dilute bulk H concentrations: The role of H-H interactions and the formation of local hydrides, Acta Materialia, 59, 2969-2980, (2011)
- T. Gebhardt, D. Music, M. Ekholm, I. Abrikosov et al.
The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys, Journal of Physics: Condensed Matter, IOP Publishing Ltd, Dirac House, Temple Back, Bristol BS1 6BE, England, 23, 246003, (2011)
- B. Grabowski, T. Hickel, J. Neugebauer.
Formation energies of point defects at finite temperatures, Physica Status Solidi B, 248, 1295–1308, (2011)
- A. Udyansky, J. von Pezold, A. Dick, J. Neugebauer.
Orientational ordering of interstitial atoms and martensite formation in dilute Fe-based solid solutions, Physical Review B, 83, 184112, (2011)
- A. Abbasi, A. Dick, T. Hickel, J. Neugebauer.
First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys, Acta Materialia, 59, 3041-3048, (2011)
- F. Körmann, A. Dick, T. Hickel, J. Neugebauer.
Role of spin quantization in determining the thermodynamic properties of magnetic transition metals, Physical Review B, 83, 165114, (2011)
- M. Friák, T. Hickel, F. Körmann, A. Udyansky et al.
Determining the elasticity of materials employing quantum-mechanical approaches: from the electronic ground state to the limits of materials stability, Steel Research International, 82, 86-100, (2011)
- R. Nazarov, T. Hickel, J. Neugebauer.
First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron, Physical Review B, 82, 224104, (2010)
- P. Elsternová, M. Friák, H. O. 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)
- M. Valtiner, M. Todorova, J. Neugebauer.
Hydrogen adsorption on polar ZnO(0001)-Zn: Extending equilibrium surface phase diagrams to kinetically stabilized structures, Physical Review B, 82, 165418, (2010)
- M. Friák, J. Neugebauer.
Ab initio study of the anomalous volume-composition dependence in Fe-Al alloys, Intermetallics, 18, 1316-1321, (2010)
- M. Friák, J. Deges, R. Krein, G. Frommeyer et al.
Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries, Intermetallics, 18, 1310-1315, (2010)
- W. A. Counts, M. Friák, D. Raabe, J. Neugebauer.
Ab initio guided design of bcc ternary Mg-Li-X (X=Ca, Al, Si, Zn, Cu) alloys for ultra-lightweight applications, Advanced Engineering Materials, 12, 572-576, (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)
- J. von Pezold, A. Dick, M. Friák, J. Neugebauer.
Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti, Physical Review B, 81, 094203, (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, D. Djurovic, J. von Appen, R. Dronskowski et al.
Thermodynamic properties of cementite (Fe3C), CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 129-133, (2010)
- L. Lymperakis, M. Friák, J. Neugebauer.
Atomistic calculations on interfaces: bridging the length and time scales, The European Physics Journal - Special Topics, 177, 41-57, (2009)
- 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)
- A. Udyansky, J. von Pezold, V. N. Bugaev, M. Friák et al.
Interplay between long-range elastic and short-range chemical interactions on Fe-C martensite formation, Physical Review B, 79, 224112, 1-5, (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 et al.
Steel design from fully parameter-free ab initio computer simulations, Steel Research International, 80, 4-8, (2009)
- M. A. Uijttewaal, T. Hickel, J. Neugebauer, M. E. Gruner et al.
Understanding the phase transitions of the Ni2MnGa magnetic shape memory system from first principles, Physical Review Letters, 102, 035702, 1-4, (2009)
- W. A. Counts, M. Friák, D. Raabe, J. Neugebauer.
Using ab initio calculations in designing bcc Mg–Li alloys for ultra-lightweight applications, Acta Materialia, 57, 69-76, (2009)
- D. Ma, M. Friák, J. Neugebauer, D. Raabe et al.
Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods, Physica Status Solidi b, WILEY-VCH, Weinheim, 245, 2642 - 2648, (2008)
- 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)
- M. Valtiner, M. Todorova, G. Grundmeier, J. Neugebauer.
Temperature stabilized surface reconstructions at polar ZnO(0001), Physical Review Letters, 103, 065502, (2000)
- 27.02.2020Ab initio phase stabilities of high entropy and chemically complex alloysFritz Körmann, Sarayu Srinivasan, Biswanath Dutta, Jörg Neugebauer, Blazej Grabowski
TMS 2020, San Diego, USA
- 15.01.2020Innovative concepts in materials design to boost renewable energiesTilmann Hickel, Ugur Aydin, Halil Ibrahim Sözen, Biswanath Dutta, Zongrui Pei, Jörg Neugebauer
Seminar des Institute for Innovative Technologies an der SRH Hochschule Berlin, Germany
- 11.12.2019Construction and exploitation of large ab initio data spaces to design materials with superior mechanical propertiesJörg Neugebauer, Jan Janßen, Liam Huber, Fritz Körmann, Tilmann Hickel, Blazej Grabowski
MRS-J: Materials Research Meeting 2019, Yokohama, Japan
- 09.12.2019Machine learning in materials: screening and discoveryJörg Neugebauer
National Institute of Advanced Industrial Science and Technology （AIST）, Tsukuba, Japan
- 20.11.2019Ab initio descriptors to design materials with superior mechanical propertiesJörg Neugebauer, Jan Janßen, Fritz Körmann, Tilmann Hickel, Blazej Grabowski
Materials Day, ETH Zürich, Germany
- 01.10.2019Phase stability and mechanical properties of high entropy and chemically complex alloysFritz Körmann, Sarayu Srinivasan, Jörg Neugebauer, Blazej Grabowski
MS&T, Portland, USA
- 10.09.2019Ab initio description of coupling phenomena between magnetic and structural degrees of freedomJörg Neugebauer
EASTMAG2019, Jekaterinburg, Russia
- 09.09.2019Ab initio simulation of finite temperature phase stabilities: concepts and applicationTilmann Hickel, Jan Janßen, Halil Ibrahim Sözen, Fritz Körmann, Jörg Neugebauer, Yury Lysogorskiy, Ralf Drautz
HetSys Launch Event, Warwick, UK
- 04.09.2019Ab initio guided materials design and discoveryJörg Neugebauer
Inaugural Symposium for Computational Materials, Skoltech, Moscow, Russia
- 05.08.2019Ab initio input for multiphysics models: Accuracy, performance and challengesJörg Neugebauer, Liam Huber, Fritz Körmann, Blazej Grabowski, Tilmann Hickel
ISAM4: The fourth International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics, Friedrich-Alexander Universität Erlangen-Nürnberg (FAU), Germany
- 27.06.2019Precipitate-induced nonlinearities of solute diffusion in Al-based alloysAnkit Gupta, Tilmann Hickel, Jörg Neugebauer, Gerhard Wilde, Sergiy V. Divinski
15th Diffusion in Solids and Liquids (DSL) Conference, Athens, Greece
- 04.06.2019Ab initio design strategies for NiMn-based FSMATilmann Hickel, Biswanath Dutta, Irina Stockem, Fritz Körmann, Jörg Neugebauer
6th Int. Conf. of Ferromagnetic Shape-Memory Alloys CFSMA, Prague, Czech Republic
- 23.05.2019Automated uncertainty analysis and quantification for high-precision DFT calculationsJörg Neugebauer, Jan Janßen, Tilmann Hickel
Workshop "Precision Quantification in DFT", Louvaine-la-Neuve, Belgien
- 09.04.2019Automizing work flows in computational materials designJörg Neugebauer
Traceability and securing of results as essential challenges of research in the digital age, Berlin, Germany
- 04.04.2019High-throughput optimization of finite temperature phase stabilities: concepts and applicationTilmann Hickel, Jan Janßen, Halil Ibrahim Sözen, Fritz Körmann, Sudarsan Surendralal, Mira Todorova, Yury Lysogorskiy, Ralf Drautz, Jörg Neugebauer
DPG Frühjahrstagung der Sektion Kondensierte Materie, Regensburg, Germany
- 02.04.2019κ carbide microstructures and the role of interfaces in high-Mn lightweight steelsTilmann Hickel, Poulumi Dey, Eunan John McEniry, Christian Liebscher, Bengt Hallstedt, Wenwen Song, Dirk Ponge, Dierk Raabe, Jörg Neugebauer
High-Mn Steel 2019, Aachen, Germany
- 13.03.2019Modelling structural materials in realistic environments by ab initio thermodynamicsJörg Neugebauer, Mira Todorova, Blazej Grabowski, Tilmann Hickel
TMS 2019, San Antonio, USA
- 27.02.2019Materials design in high dimensional chemical and structural configuration spacesJörg Neugebauer, Jan Janßen, Liam Huber, Fritz Körmann, Blazej Grabowski, Tilmann Hickel
TMS 2020, San Diego, California, USA
- 31.01.2019Exploration of large ab initio data spaces to design materials with superior mechanical propertiesJörg Neugebauer, Jan Janßen, Fritz Körmann, Tilmann Hickel, Blazej Grabowski
Physics and Theoretical Division Colloquium, Los Alamos National Laboratory, USA
- 08.11.2018Electronic structure and computational metallurgyJörg Neugebauer
EMMC expert meeting and roadmap, CECAM-HQ-EPFL, Lausanne, Switzerland
- 30.10.2018Ab initio modelling of solid/liquid interfaces: Challenges and insightsMira Todorova, Suhyun Yoo, Sudarsan Surendralal, Jörg Neugebauer
FS Seminar, DESY, Hamburg, Germany
- 28.10.2018Exploration of large ab initio data spaces to design structural materials with superior mechanical propertiesJörg Neugebauer, Jan Janßen, Fritz Körmann, Blazej Grabowski, Tilmann Hickel
MMM 2018 Conference, Osaka, Japan
- 15.10.2018Data driven approaches in materials design: theory meets experimentJörg Neugebauer, L.-F Zhu, Fritz Körmann, Blazej Grabowski, Tilmann Hickel
RCTP-2018 Conference, Moscow, Russia
- 11.07.2018Modelling thermodynamics and kinetics of general grain boundaries: Challenges and successesJörg Neugebauer, Sherri Hadian, Liam Huber, Christopher Race, Blazej Grabowski
Thermec 2018 Conference, Paris, France
- 10.07.2018Phase stability and chemical composition of nano precipitates: A first principles study for the example of κ carbidesTilmann Hickel, Poulumi Dey, Biswanath Dutta, Martin Friák, Jörg Neugebauer
Thermec 2018, Conference, Paris, France
- 16.04.2018Ab initio thermodynamics of point defects in metals: Hydrogen, vacancies and their interactionTilmann Hickel, Albert Glensk, Roman Nazarov, Ugur Aydin, Blazej Grabowski, O Hedge, Jörg Neugebauer
2018 Joint ICTP-IAEA School and Workshop on Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments, Trieste, Italy
- 10.04.2018Atomistic insights into surface stability and reactivity at solid/liquid interfaces from first principles calculationsMira Todorova, Sudarsan Surendralal, Suhyun Yoo, Jörg Neugebauer
Technical University Vienna, Austria
- 11.03.2018Exploration of large ab initio data spaces to design structural materials with superior mechanical propertiesJörg Neugebauer, Jan Janßen, Fritz Körmann, Blazej Grabowski, Tilmann Hickel
Hume-Rothery Award Symposium, TMS Conference. Phoenix, USA
- 12.03.2018Efficient and accurate computation of melting temperatures and enthalpies and entropies of fusion from ab initioBlazej Grabowski, Jörg Neugebauer
TMS conference. Phoenix, USA
- 11.03.2018Modelling structural materials in realistic environments by ab initio thermodynamicsTilmann Hickel, Jörg Neugebauer, Fritz Körmann, Blazej Grabowski, Mira Todorova
MS 2018 Annual Meeting. Phoenix, USA
- 03.04.2018From electrons to the design of structurally complex materialsJörg Neugebauer, L.-F Zhu, Fritz Körmann, Blazej Grabowski, Tilmann Hickel
SFB ViCoM conference EPT 2018: From electrons to phase transitions, Vienna, Austria
- 26.02.2018Understanding the fundamental mechanisms behind H embrittlement: An ab initio guided multiscale approachJörg Neugebauer, Mira Todorova, Blazej Grabowski, Tilmann Hickel, Gerard P. Leyson
Max-Planck-Institut für Plasmaphysik, Garching, Germany
- 26.02.2018Strengthening mechanisms in a precipitation hardened high-Mn lightweight steelTilmann Hickel, Ivan Bleskov, Poulumi Dey, Fritz Körmann, Blazej Grabowski, Jörg Neugebauer
6th ESISM Workshop on Fundamental Issues of Structural Materials, Kyoto, Japan
- 26.02.2018Dislocation twin boundary interactions in nanoscale Cu bi-crystals: Simulation versus experimentBlazej Grabowski, Sherri Hadian, Ali Nematollahi, Christoph Kirchlechner, Gerhard Dehm, Jörg Neugebauer, Won-Seok Ko, Jong Bae Jeon
Schöntal Symposium – Dislocation based Plasticity, Schöntal. Germany
- 15.02.2018Role of temperature dependent excitations and the coupling between them in functional materials: Ab-initio insightsBiswanath Dutta, Fritz Körmann, Tilmann Hickel, Jörg Neugebauer
Linköping University, Sweden
- 15.02.2018Understanding hydrogen embrittlement based on ab initio methodsPoulumi Dey, Tilmann Hickel, Jörg Neugebauer
Linköping University, Sweden
- 21.11.2017Temperature-driven effects in functional materials: Ab initio insightsBiswanath Dutta, Fritz Körmann, Jörg Neugebauer, Tilmann Hickel
University Pierre and Marie Curie, Paris, France
- 16.10.2017Free energy sampling strategies for structurally complex materialsJörg Neugebauer
Workshop II: Stochastic Sampling and Accelerated Time Dynamics on Multidimensional Surfaces, IPAM, UCLA, USA
- 16.10.2017Stochastic sampling and accelerated time dynamics on multidimensional surfacesJörg Neugebauer
Workshop II: Stochastic Sampling and Accelerated Time Dynamics on Multidimensional Surfaces, IPAM, UCLA, USA
- 16.10.2017Free energy sampling for electrochemical systemsMira Todorova, Anoop Kishore Vatti, Suhyun Yoo, Jörg Neugebauer
Workshop II: Stochastic Sampling and Accelerated Time Dynamics on Multidimensional Surfaces, IPAM, UCLA, USA
- 08.10.2017Atomistic simulations on grain boundary migrationBlazej Grabowski, Christopher Race, Jörg Neugebauer
MS&T, Pittsburgh, USA
- 09.10.2017Materials discovery and design at finite temperaturesJörg Neugebauer, Tilmann Hickel, Zongrui Pei, Jan Janßen
MS&T, Pittsburgh, USA
- 22.09.2017Modelling structural materials in realistic environments by ab initio thermodynamicsJörg Neugebauer, Tilmann Hickel
EUROMAT 2017, Thessaloniki, Greece
- 11.09.2017Quantum mechanically guided materials designTilmann Hickel, Ivan Bleskov, Ugur Aydin, Fritz Körmann, Blazej Grabowski, Jörg Neugebauer
Summer school: Materials 4.0 - The digitally enabled atom to system revolution, Dresden, Germany
- 26.06.2017Ab-initio modelling of electrochemical processes: Challenges and insightsMira Todorova, Anoop Kishore Vatti, Suhyun Yoo, Jörg Neugebauer
Fundamental Electrochemistry: Theory Meets Experiment, Lorentz Center, Leiden, Netherlands
- 22.05.2017Ab initio determination of phonon lifetimes up to the melting pointAlbert Glensk, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer, Michael Leitner, Jürgen Neuhaus, Winfried Petry
EMRS Spring Meeting 2017, Strasbourg, France
- 23.05.2017Machine learning as tool to enhance ab initio based alloy designJörg Neugebauer
International workshop on machine learning and data analytics in advanced metals processing, Manchester, UK
- 05.05.2017From semiconductors to high-strength steels and back againJörg Neugebauer
10 years of the Laboratory for Photovoltaics & Semiconductor Physics, Luxembourg
- 05.04.2017How to achieve interoperability - A modeler’s perspectiveJörg Neugebauer
1st EMMC International Workshop, Vienna, Austria
- 13.03.2017Ab initio guided design of structural materials with superior mechanical propertiesJörg Neugebauer
APS Meeting 2017, New Orleans, USA
- 26.02.2017Ab Initio guided design of high strength steels: Where do we stand?Jörg Neugebauer, Xie Zhang, Fritz Körmann, Tilmann Hickel, Gerard P. Leyson
TMS Annual Meeting, San Diego, USA
- 26.02.2017Parameter-free finite-temperature computations of stacking fault energies for magnetic materialsFritz Körmann, Ivan Bleskov, Blazej Grabowski, Biswanath Dutta, Tilmann Hickel, Jörg Neugebauer
TMS Annual Meeting, San Diego, USA
- 28.02.2017New insights into H trapping and diffusion in steel microstructures obtained from atomistic simulationsMatous Mrovec, Davide Di Stefano, Christian Elsässer, Roman Nazarov, Tilmann Hickel, Jörg Neugebauer
TMS Annual Meeting, San Diego, USA
- 16.01.2017The first principles approach: Insights into hydrogen trapping by microstructures in steelsTilmann Hickel, Eunan John McEniry, Poulumi Dey, Jörg Neugebauer, Matous Mrovec, Davide Di Stefano, Christian Elsässer
Royal Society Discussion Meeting: The challenges of hydrogen and metals, London, UK
- 18.08.2014Ab initio determination of point defects and derived diffusion properties in metalsTilmann Hickel, Albert Glensk, Roman Nazarov, Halil Ibrahim Sözen, Blazej Grabowski, Jörg Neugebauer
International conference on diffusion in materials, DIMAT2014, Münster, Germany
- 26.05.2014Impact of light elements on interface properties in steelsTilmann Hickel, Roman Nazarov, Eunan John McEniry, Suhas Dey, Jörg Neugebauer
CECAM workshop “Modeling Metal Failure Across Multiple Scales”, Lausanne, Switzerland
- 06.05.2014Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steelsTilmann Hickel, Roman Nazarov, Eunan John McEniry, Aurab Chakrabarty, Suhas Dey, Ugur Aydin, Gerard P. Leyson, Blazej Grabowski, Jörg Neugebauer
SteelyHydrogen 2014, International conference on hydrogen in steels, Ghent, Belgium
- 18.03.2014Ab initio based modelling of stacking fault energies in high-strength steelsTilmann Hickel, Fritz Körmann, Alexey Dick, Ivan Bleskov, Jörg Neugebauer
International Seminar on Process Chain Simulation and Related Topics, Karlsruhe, Germany
- 19.02.2014Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steelsTilmann Hickel, Roman Nazarov, Eunan John McEniry, Aurab Chakrabarty, Suhas Dey, Gerard P. Leyson, Robert Spatschek, Blazej Grabowski, Jörg Neugebauer
TMS Annual Meeting and Exhibition, San Diego, USA
- 23.01.2014Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steelsTilmann Hickel, Roman Nazarov, Eunan John McEniry, Aurab Chakrabarty, Suhas Dey, Ugur Aydin, Gerard P. Leyson, Blazej Grabowski, Jörg Neugebauer
MPIE Workshop on Hydrogen Embrittlement, Düsseldorf, Germany
- 10.01.2014Thermodynamics of materials up to the melting point: The role of anharmonicitiesTilmann Hickel, Albert Glensk, Blazej Grabowski, Fritz Körmann, Jörg Neugebauer
Asia Sweden meeting on understanding functional materials from lattice dynamics, Guwahati, India
- 09.12.2013Computational coarse-graining in configuration space as basis for a predictive ab initio thermodynamicsJörg Neugebauer
EPSRC Symposium, Warwick, UK
- 04.11.2013The kinetics of grain boundary migration below the roughening transition temperatureChristopher Race, Johann von Pezold, Blazej Grabowski, Dominique Korbmacher, Jörg Neugebauer
Materials Day 2013, Ruhr-Universität Bochum, Bochum, Germany
- 09.09.2013Coupling of magnetic and lattice degrees of freedom: ab initio derived consequences for phase diagramsTilmann Hickel, Biswanath Dutta, Fritz Körmann, Jörg Neugebauer
EUROMAT 2013, Sevilla, Spain
- 09.09.2013Ab initio based multiscale modelling of structural materials: from a predictive thermodynamic description to tailored mechanical propertiesJörg Neugebauer
CECAM, Platja d’Aro, Spain
- 06.08.2013Real materials: ab initio thermodynamicsJörg Neugebauer
Workshop "Density functional theory and beyond: Computational materials science for real materials", Trieste, Italy
- 19.06.2013Vacancies in fcc metals: discovery of large non-Arrhenius effectsJörg Neugebauer
4th Sino-German Symposium, Bochum, Germany
- 19.06.2013Magnetism at finite temperatures: ab initio results for Fe and CrTilmann Hickel, Fritz Körmann, Blazej Grabowski, Jörg Neugebauer
4th Sino-German Symposium, Bochum, Germany
- 04.06.2013Ab initio investigation of austenitic steels: the interplay of composition, magnetism and mechanical behaviourTilmann Hickel, Fritz Körmann, Ivan Bleskov, Jörg Neugebauer
4th n-FAME & 22nd Fe-Cr workshop, Edinburgh, UK
- 03.06.2013Microstructure control based on ab initio thermodynamicsJörg Neugebauer
International Workshop on Materials Design Processes: Thermodynamics, Kinetics and Microstructure control, Madrid, Spain
- 26.05.2013Modeling charged defects and impurities in a thermodynamically consistent frameworkJörg Neugebauer
CALPHAD XLII, San Sebastián, Spain
- 24.05.2013Hydrogen embrittlement of metals: novel approaches to an old problemJörg Neugebauer
Workshop on Current Challenges in Materials Physics, Universität Göttingen, Göttingen, Germany
- 29.04.2013Understanding H-embrittlement in high-strength steels: an ab initio approachJörg Neugebauer
CECAM Workshop Lausanne, Switzerland
- 13.04.2013Materials design based on predictive ab initio thermodynamicsJörg Neugebauer
Sino-German Workshop "Microstructure-driven Design and Performance of Advanced Metals", Shenyang, China
- 18.03.2013Materials design based on predictive ab initio thermodynamicsJörg Neugebauer
APS March Meeting 2013, Baltimore, USA
- 11.03.2013Fully ab initio determination of free energies: basis for high-throughput approaches in materials designJörg Neugebauer
DPG Spring Meeting 2013, Regensburg, Germany
- 03.03.2013First-principles thermodynamics of paramagnetic gamma FeFritz Körmann, Blazej Grabowski, Biswanath Dutta, Tilmann Hickel, Jörg Neugebauer
TMS 2013, San Antonio, USA
- 03.03.2013Extending the concept of semiconductor defect chemistry to electrochemistryMira Todorova, Jörg Neugebauer
TMS 2013, San Antonio, USA
- 19.02.2013Coupling of magnetic and lattice degrees of freedom: ab initio insights for magnetic shape-memory alloysTilmann Hickel, Biswanath Dutta, Fritz Körmann, Jörg Neugebauer
Workshop on Magnetoelastic Coupling in Functional Materials, Chicheley Hall, UK
- 30.01.2013Ab initio prediction of free energies and martensitic phase transitions in magnetic shape memory alloysTilmann Hickel, Biswanath Dutta, Ali Al-Zubi, Jörg Neugebauer
International Symposium on "Non-ergodic behaviour in martensites", Duisburg, Germany
- 28.01.2013Smart microstructures by non-ergodic martensitic transitionsJörg Neugebauer
International Symposium on "Non-ergodic behaviour in martensites", Duisburg, Germany
- 07.01.2013Modelling steels exhibiting unconventional deformation mechanisms based on ab initio based multiscale simulationsJörg Neugebauer
ESISM Workshop, Kyoto, Japan
- 25.11.2012Fully ab-initio determination of free energies: basis for inverse approaches in materials designJörg Neugebauer
MRS Fall Meeting, Boston, USA
- 17.10.2012Ab-initio based multiscale modelling of structural materials: from a predictive thermodynamic description to tailored mechanical propertiesJörg Neugebauer
MMM 2012 - 6th International Conference on Multiscale Materials Modeling, Biopolis, Singapore
- 04.10.2012Ab-initio computation of free energiesJörg Neugebauer, Fritz Körmann, Blazej Grabowski, Tilmann Hickel
MDWS1: Workshop on Quantum and Atomistic Modeling of Materials Defects, Los Angeles, USA
- 01.10.2012Materials design based on ab-initio thermodynamicsJörg Neugebauer
Harnessing the Materials Genome 2012, Vail, USA
- 11.09.2012Understanding H-embrittlement in high-strength steels by ab-initio methodsJörg Neugebauer
2012 International Hydrogen Conference, Wyoming, USA
- 07.09.2012Fully ab initio determination of materials properties at finite temperaturesJörg Neugebauer
ECMPCA, 2012, Porto Heli, Greece
- 03.09.2012Density functional theory: from the chemical bond to microstructural informationJörg Neugebauer
Workshop Multiscale Material Modeling 2012, Bad Herrenalb, Germany
- 24.06.2012Advancing ab initio methods to finite temperatures: the opening of new routes in materials designFritz Körmann, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
Seminar Talk, Institute on Quantum Materials Science, Yekaterinburg, Russia
- 05.06.2012Vacancy concentrations from 0K to the melting temperature in unary fcc metals: discovery of large non-Arrhenius effectsJörg Neugebauer, Albert Glensk, Blazej Grabowski, Tilmann Hickel
CALPHAD XLI 2012, Berkeley, USA
- 31.05.2012Ab-initio guided materials design: concepts, prospects and challengesJörg Neugebauer
Colloquium Talk at Universität Linz, Linz, Austria
- 29.05.2012Ab-initio thermodynamics: status and perspectivesJörg Neugebauer
Workshop State Key Laboratory of Powder Metallurgy, Central South University, Changsha, China
- 25.05.2012Electric fields, surfaces and adatom kinetics from an ab-initio perspectiveJörg Neugebauer
IFES 2012, Birmingham, USA
- 23.05.2012The influence of magnetic excitations on the phase stability of metals and steelsFritz Körmann, Alexey Dick, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
Seminar talk, Forschungszentrum Jülich, Jülich, Germany
- 25.04.2012Ab-initio guided materials design: concepts, prospects and challengesJörg Neugebauer
Colloquium Universität Duisburg-Essen, Duisburg, Germany
- 28.03.2012Advancing ab-initio to finite temperatures for applications in materials designTilmann Hickel, Alexey Dick, Fritz Körmann, Blazej Grabowski, Jörg Neugebauer
DPG Spring meeting 2012, Berlin, Germany
- 26.03.2012Long-time scale simulations to determine accurate ab-initio free energiesJörg Neugebauer, Blazej Grabowski, Tilmann Hickel
BEMOD, international workshop, Dresden, Germany
- 13.03.2012Fully ab-initio determination of free energies: where do we stand?Jörg Neugebauer, Fritz Körmann, Alexey Dick, Albert Glensk, Blazej Grabowski, Tilmann Hickel
TMS Spring Meeting, Orlando, USA
- 14.01.2012Fully ab-initio determination of free energies: application to modern high-strength steelsJörg Neugebauer
Cecam Mini2012 Workshop, Barcelona, Spain
- 12.01.2012Ab-initio guided materials design: concepts, prospects and challengesJörg Neugebauer
Kolloquium Universität Münster, Münster, Germany
- 05.12.2011Fully ab initio determined free energies: achievements and challengesJörg Neugebauer
SGTE-Workshop Herzogenrath, Germany
- 18.11.2011Ab initio Beschreibung von MaterialeigenschaftenJörg Neugebauer
DGM-Fortbildung "Modellierung und Simulation", ICAMS, Ruhr-Universität Bochum, Bochum, Germany
- 01.11.2011Fully ab initio determination of free energies: Methodological challenges and applicationsJörg Neugebauer
Conference on Computational Physics, CCP2011, 30.10.-03.11.2011, Gatlinburg, USA
- 12.10.2011Doping and growth issues in group-III nitrides: an ab initio perspectiveJörg Neugebauer
Sinople-Nitride Workshop, 12.-13.10.2011, Berlin, Germany
- 10.10.2011Ab initio guided materials characterization and designJörg Neugebauer
ESS-Workshop, 10.-12.10.2011, Bayerisches Staatsbad Bad Reichenhall, Germany
- 12.07.2011Ab initio guided design of materials with superior mechanical propertiesJörg Neugebauer
Karlsruher Werkstoffkolloquium, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany
- 29.06.2011Ab initio thermodynamics: From catalytic surfaces to high-strength steelsJörg Neugebauer
FIESTAE 2011, 28.06.-01.07.2011, Berlin, Germany
- 20.06.2011Thermodynamic data from first principles: achievements and challengesJörg Neugebauer
3rd Sino-German Symposium, 20.-26.06.2011, Xi'an, China
- 08.06.2011Ab initio description of alloying effects on extended defects and interfacesJörg Neugebauer
"Alloying Element effects on Migrating phase Interfaces" (ALEMI), 07.-08.06.2011, Vancouver, Canada
- 27.05.2011Overview of fundamentals of first-principle calculation methodsJörg Neugebauer
Workshop, 27.05.-01.06.2011, Rio de Janeiro, Brazil
- 23.05.2011Accuracy and limitations of ab initio approaches in predicting free energies for binaries and unstable phasesJörg Neugebauer
CALPHAD XL, 22.-27.05.2011, Rio de Janeiro, Brazil
- 10.05.2011Ab initio guided design of materials for photonic applicationsJörg Neugebauer
Colloquium at Tyndall National Institute, University College Cork, Ireland
- 25.04.2011Fully ab initio description of point defect formation and properties at extreme temperaturesJörg Neugebauer
MRS Spring Meeting, Moscone West Convention Center in San Francisco, USA
- 13.03.2011Materials design based on ab initio thermodynamics: Development of accurate and efficient multiscale strategiesJörg Neugebauer
DPG Spring Meeting 2011, Dresden, Germany
- 23.02.2011Ab initio based modeling of metallic alloys: From a predictive thermodynamic description to tailored mechanical propertiesJörg Neugebauer
Colloquium at University of Santa Barbara, USA
- 13.12.2010Ab initio based multiscale modeling of advanced electronic, structural and biological materialsJörg Neugebauer
Seminar "Aus Halbleiterphysik und Nanotechnologie", Montanunversität Leoben, Leoben, Austria
- 06.12.2010Ab initio determination of magnetic free energies at finite temperatures for realistic materialsJörg Neugebauer
International Conference of AUMS (ICAUMS2010), Jeju, South Korea
- 30.11.2010Ab initio based modeling of novel high-strength steels: from a predictive thermodynamic description to tailored mechanical propertiesJörg Neugebauer, Blazej Grabowski, Fritz Körmann, Johann von Pezold, Tilmann Hickel
Materials Research Society (MRS) Fall Meeting 2010, Boston, USA
- 23.11.2010Ab initio determination of free energies at finite temperatures for high-throughput modelingJörg Neugebauer, Blazej Grabowski, Fritz Körmann, Alexey Dick, Tilmann Hickel
Materials Discovery by Scale‐Bridging High‐Throughput Experimentation and Modelling Workshop, Ruhr-Universität Bochum, Bochum, Germany
- 12.11.2010Ab initio thermodynamics: from excitations to materials propertiesJörg Neugebauer
Centre Européen de Calcul Atomique et Moléculaire (CECAM)-Workshop, Lausanne, Switzerland
- 17.09.2010Designing novel engineering materials using ab initio based multiscale simulations: Where do we stand?Jörg Neugebauer
Annual conference of the Doctoral Training Centre in Theory and Simulation of Materials, Imperial College London, UK
- 15.09.2010Materials design based on ab initio thermodynamics: Development of accurate and efficient multiscale strategiesJörg Neugebauer, Blazej Grabowski, Fritz Körmann, Alexey Dick, Martin Friák, Tilmann Hickel
Ψk (Psi-k) Conference 2010, Berlin, Germany
- 04.09.2010Stahldesign in der Wunderwelt der QuantenmechanikJörg Neugebauer
Tag der Offenen Tür, Stahlzentrum Düsseldorf, Germany
- 15.08.2010Understanding and designing structural materials based on ab initio thermodynamicsJörg Neugebauer
XIX International Materials Research Congress 2010, Cancun, Mexico
- 22.07.2010Ab initio multiscale simulations of thermodynamic properties up to the melting pointJörg Neugebauer
Gordon Research Conference, Waterville, USA
- 03.07.2010Using ab initio methods to predict thermodynamic properties of metalsTilmann Hickel, Blazej Grabowski, Fritz Körmann, Alexey Dick, Jörg Neugebauer
Summer School on Computational Materials Science, San Sebastian, Spain
- 28.06.2010Introduction into density functional theoryJörg Neugebauer
Summer School on Computational Materials Science, San Sebastian, Spain
- 23.06.2010Ab initio simulation of magnetic shape memory alloys: the interplay of magnetic and vibrational degrees of freedomTilmann Hickel, Matthe Uijttewaal, Ali Al-Zubi, Jörg Neugebauer
Oberseminar: Ultraschnelle Dynamik in Festkörpern und an Grenzflächen, Universtität Duisburg-Essen, Germany
- 07.06.2010Utilizing solid-solid phase transitions in the design of novel steels: an ab initio approachJörg Neugebauer
International Conference on Solid-Solid Phase Transformations, PTM 2010, Avignon, France
- 15.04.2010Ab initio based study of multi-scale elastic - properties of hierarchical biocompositesMartin Friák, S Nikolov, Michal Petrov, Christoph Sachs, H O Fabritius, Duancheng Ma, Liverios Lymperakis, Dierk Raabe, Jörg Neugebauer
Masaryk University, Brno, Czech Republic
- 04.02.2010Understanding hydrogen embrittlement of metals based on quantum mechanical simulationJörg Neugebauer
International Hydrogen Energy Development Forum, Fukuoka, Japan
- 01.10.2009Computing the free energy: possibilities, challenges and limitations of present day ab initio techniquesJörg Neugebauer
MCA-Fe. International workshop Modern computational approaches in iron based alloys, Ekaterinburg, Russia
- 09.09.2009Material- und Werkstoffdesign am Computer: Möglichkeiten, Grenzen und PerspektivenJörg Neugebauer
Kolloquium, Akademie der Wissenschaften, Düsseldorf, Germany
- 16.08.2009The accuracy of first principles methods in predicting thermodynamic properties of metalsTilmann Hickel, Blazej Grabowski, Fritz Körmann, Alexey Dick, Jörg Neugebauer
XVIII International Material Research Conference, Cancun, Mexico
- 09.07.2009Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayersMartin Friák, Mojmir Sob, O. Kim, Lars Ismer, Jörg Neugebauer
Department of Materials Physics at Montan Universität Leoben, Leoben, Austria
- 02.07.2009Materials design based on ab initio thermodynamics: status, perspectives, and trendsJörg Neugebauer
Colloquium Talk at Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre, Universität Stuttgart, Germany
- 08.06.2009First principles determination of phase transitions in magnetic shape memory alloysTilmann Hickel, Matthe Uijttewaal, Blazej Grabowski, Jörg Neugebauer
2. Sino-German Symposium on 'Computational Thermodynamics and Kinetics and Their Applications to Solidification', Aachen, Germany
- 08.06.2009Computing free energy contributions of point defectsJörg Neugebauer
ECAM conference: Which Electronic Structure Method for the Study of Defects?, Lausanne, Switzerland
- 08.06.2009Ab initio thermodynamics: status, applications and challengesJörg Neugebauer, Blazej Grabowski, Fritz Körmann, Alexey Dick, Tilmann Hickel
The second Sino-German Symposium on 'Computational Thermodynamics and Kinetics and Their Applications to Solidification', Aachen, Germany
- 05.06.2009Materials design based on ab initio thermodynamics and kinetics: present status and perspectivesJörg Neugebauer
Colloquium Justus-Liebig-Universität, Gießen, Germany
- 26.05.2009Challenge and opportunities for the European steel industryJörg Neugebauer, Carl-Dieter Wuppermann
Asia Steel Conference, Busan, South Korea
- 25.05.2009Ab initio based multiscale modeling of engineering materials: from a predictive thermodynamic description to tailored mechanical propertiesJörg Neugebauer
Asia Steel Conference, Busan, South Korea
- 24.05.2009The accuracy of first principles methods in predicting thermodynamic properties of metalsTilmann Hickel, Blazej Grabowski, Fritz Körmann, Alexey Dick, Jörg Neugebauer
Asia Steel Conference, Busan, South Korea
- 06.05.2009Ab initio based multiscale modeling of engineering materials: from a predictive thermodynamic description to tailored mechanical propertiesJörg Neugebauer
Colloquium TU Bergakademie Freiberg, Freiberg, Germany
- 19.03.2009Understanding and designing engineering materials based on ab initio thermodynamicsJörg Neugebauer
Pennsylvania State University, USA
- 10.03.2009Materials design based on ab initio thermodynamics: development of accurate and efficient multiscale strategiesJörg Neugebauer
IWoM3 – International Workshop on Multiscale Materials Modeling, Berlin, Germany
- 22.09.2020Microstructure evolution of an Al-Sc-Zr-based alloy as a result of mechano-chemical couplingAnkit Gupta, Martin Peterlechner, Jörg Neugebauer, Gerhard Wilde, Tilmann Hickel, Sergiy V. Divinski
Materials Science and Engineering Congress 2020 online conference, TU Darmstadt, Germany
- 03.10.2017Impact of magnetism on the stability of topologically close-packed (TCP) phases in Fe-Nb alloysAli Zendegani, Michaela Šlapáková, Christian Leinebach, Frank Stein, Alvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz, Fritz Körmann, Tilmann Hickel, Jörg Neugebauer
Intermetallics 2017, Bad Staffelstein, Germany
- 04.09.2017Sampling of the magnetic and structural phase transition in iron using BOPsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
CM-ICAMS Workshop, Ebernburg, Germany
- 09.05.2017Sampling of the magnetic and structural phase transition in iron using bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Jörg Neugebauer, Ralf Drautz
SurMat Seminar, Meschede, Germany
- 20.03.2017Sampling of the magnetic structure in bcc and fcc iron using bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
DPG Spring Meeting, Dresden, Germany
- 09.01.2017Ab initio insights into interface in steels: Fundamentals, recent results & outlookTilmann Hickel, Poulumi Dey, Matous Mrovec, Eunan John McEniry, Jörg Neugebauer
Retreat of the SN department, Tegernsee, Germany
- 25.10.2016Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
Materials Day, Bochum, Germany
- 03.10.2016Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
ADIS 2016, Tegernsee, Germany
- 26.06.2016Sampling atomic and magnetic degrees of freedom in Fe using bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
Computational Materials Science Workshop, Domburg, The Netherlands
- 30.05.2016Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
Materials Chain International Conference 2016, Bochum, Germany
- 02.05.2016Sampling atomic and magnetic degrees of freedom in Fe using bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
ICAMS Advanced Discussions 2016, Bochum, Germany
- 05.04.2016Metropolis Monte Carlo sampling in Fe including atomic and magnetic degrees of freedomMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
SurMat Seminar, Altenkirchen, Germany
- 07.03.2016Sampling free energies of different phases in Fe including atomic and magnetic degrees of freedomMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
DPG Spring Meeting, Regensburg, Germany
- 27.04.2015Sampling of iron free energy using embedded atom and bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Ralf Drautz, Jörg Neugebauer
IMPRS-SurMat Workshop, Düsseldorf, Germany
- 25.03.2014Trends in structural stability and bulk properties of topologically close-packed phases in Fe-transition metal systemsAlvin Noe Collado Ladines, Thomas Hammerschmidt, Tilmann Hickel, Jörg Neugebauer, Ralf Drautz
IMPRS-SurMat Evaluation, MPIE, Düsseldorf, Germany
- 06.05.2013Materials design based on predictive ab initio thermodynamicsFritz Körmann, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
ICAMS² 2013, International Colloquium on Advanced Materials Simulation, Bochum, Germany
- 28.03.2012SAPIENS, a DFT and experimental-based thermophysical database for pure elementsMauro Palumbo, Suzana G. Fries, Thomas Hammerschmidt, Ralf Drautz, Fritz Körmann, Tilmann Hickel, Jörg Neugebauer
DPG Spring Meeting 2012, Berlin, Germany
- 30.11.2009An atomistic study of martensitic phases in dilute Fe-based solid solutionsAlexander Udyansky, Vladimir Bugaev, Johann von Pezold, Martin Friák, Jörg Neugebauer
Fall Meeting of the Materials Research Society (MRS), Boston, USA
- 30.11.2009Ab initio up to the melting point: anharmonicity and vacancies in aluminumBlazej Grabowski, Lars Ismer, Tilmann Hickel, Jörg Neugebauer
Fall Meeting of the Materials Research Society (MRS), Boston, USA
- 30.11.2009Understanding embrittlement in metals: a multiscale study of the Hydrogen-enhanced local plasticity mechanismJohann von Pezold, Liverios Lymperakis, Jörg Neugebauer
Fall Meeting of the Materials Research Society (MRS), Boston, USA
- 01.10.2009Considerations on the magnetic contribution to the free energy of Fe and related alloysTilmann Hickel, Fritz Körmann, Alexey Dick, Jörg Neugebauer
MCA-Fe. International workshop Modern computational approaches in iron based alloys, Ekaterinburg, Russia
- 15.09.2009First principles determination of phase transitions in magnetic shape memory alloysTilmann Hickel, Matthe Uijttewaal, Jörg Neugebauer
1stInternational Conference on Material Modeling, Dortmund, Germany
- 07.09.2009Towards a first-principles understanding of the iron phase diagramFritz Körmann, Alexey Dick, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
Euromat 2009, Glasgow, UK
- 07.09.2009Influence of long-range C-C elastic interactions on the structural stability of dilute Fe-C solid solutionsAlexander Udyansky, Johann von Pezold, Martin Friák, Jörg Neugebauer
Euromat 2009, Glasgow, UK
- 07.09.2009First principles determination of phase transitions in magnetic shape memory alloysTilmann Hickel, Matthe Uijttewaal, Jörg Neugebauer
Euromat 2009, Glasgow, UK
- 07.09.2009Stacking fault energies In austenitic FeMn alloys: an ab initio studyAlexey Dick, Tilmann Hickel, Jörg Neugebauer
Euromat 2009, Glasgow, UK
- 07.09.2009A multiscale study of the hydrogen-enhanced local plasticity (HELP) mechanismJohann von Pezold, Liverios Lymperakis, Jörg Neugebauer
Euromat 2009, Glasgow, UK
- 07.09.2009First principles determination of phase transitions in magnetic shape memory alloys.Tilmann Hickel, Jörg Neugebauer
Esomat 2009. The 8th European Symposium on Martensitic Transformations, Prague, Czech Republic
- 25.08.2009First principles simulation of thermodynamic properties of Fe and Fe-based alloysTilmann Hickel, Fritz Körmann, Alexey Dick, Jörg Neugebauer
THERMEC 2009. International conference on processing and manufacturing of advanced materials, Berlin, Germany
- 29.05.2009Multi-scale computational materials design of structural materials: first-principles calculationsJörg Neugebauer
Workshop at Pohang University of Science and Technology, Pohang, South Korea
- 27.05.2009Role of atomistic simulations in the prediction of thermodynamic properties of materialsTilmann Hickel, Blazej Grabowski, Lars Ismer, Jörg Neugebauer
Workshop on Multi-Scale Computational Materials Design of Structural Materials, POSCO international center, Pohang, South Korea
- 24.05.2009First principles predictions of stacking fault properties in FeMn alloysAlexey Dick, Tilmann Hickel, Jörg Neugebauer
Asia Steel Conference, Busan, South Korea
- 24.05.2009A multiscale study of the hydrogen enhanced local plasticity (HELP) mechanismJohann von Pezold, Liverios Lymperakis, Jörg Neugebauer
Asia Steel Conference, Busan, South Korea
- 22.03.2009An atomistic study of low-C tetragonal Fe-C statesAlexander Udyansky, Johann von Pezold, Martin Friák, Jörg Neugebauer
DPG Spring Meeting 2009, Dresden, Germany
- 22.03.2009The free energy of iron: integrated ab initio derivation of vibrational, electronic, and magnetic contributionsFritz Körmann, Alexey Dick, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
DPG Spring Meeting 2009, Dresden, Germany
- 22.03.2009Ab initio up to the melting point: anharmonicity and vacancies in aluminumBlazej Grabowski, Lars Ismer, Tilmann Hickel, Jörg Neugebauer
DPG Spring Meeting 2009, Dresden, Germany
- 22.03.2009First principles determination of phase transitions in magnetic shape memory alloysTilmann Hickel, Matthe Uijttewaal, Jörg Neugebauer
DPG Spring Meeting 2009, Dresden, Germany
- 22.03.2009Effect of interstitial carbon on the magnetic structure of fcc iron: towards an ab-initio understanding of austenitic steelsLars Ismer, Tilmann Hickel, Jörg Neugebauer
DPG Spring Meeting 2009, Dresden, Germany
- 22.03.2009A multiscale study of the hydrogen-enhanced local plasticity mechanism (HELP)Johann von Pezold, Liverios Lymperakis, Jörg Neugebauer
DPG Spring Meeting 2009, Dresden, Germany
- 16.03.2009Ab initio up to the melting point: anharmonicity and vacancies in aluminumBlazej Grabowski, Lars Ismer, Tilmann Hickel, Jörg Neugebauer
APS March Meeting, Pittsburgh (PA), USA
- 16.03.2009First principles determination of phase transitions in magnetic shape memory alloysTilmann Hickel, Matthe Uijttewaal, Jörg Neugebauer
APS March Meeting, Pittsburgh (PA), USA
- 16.03.2009A multiscale study of hydrogen embrittlement in metals: revisiting the hydrogen-enhanced local plasticity mechanismJohann von Pezold, Liverios Lymperakis, Jörg Neugebauer
APS March Meeting, Pittsburgh (PA), USA
