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ICAMSProf. Jörg Neugebauer
Max-Planck-Institut für Eisenforschung
Max-Planck-Str. 1
40237 Düsseldorf
Tel.: +49 211 6792 570
E-Mail: neugebauer@mpie.de
Competences
Ab initio (parameter free) scalebridging computer simulations
Ab initio based thermodynamics and kinetics
Surface and defect physics
Theory on epitaxy, solidification, microstructure
- 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) - X. Zhang, T. Hickel, J. Rogal, J. Neugebauer
Mechanism of collective interstitial ordering in Fe-C alloys. Nature Materials, 19, 849-854, (2020) - L.-F. Zhu, F. Körmann, J. Neugebauer, B. Grabowski
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) - H. Sözen, T. Hickel, J. Neugebauer
Impact of magnetism on the phase stability of rare-earth based hard magnetic materials. Calphad, 68, 101731, (2020) - X. Wu, B. Dutta, F. Körmann, J. Neugebauer, D. Raabe
Role of magnetic ordering for the design of quinary TWIP-TRIP high entropy alloys. Physical Review Materials, 4, 033601, (2020) - H. Zhao, L. Huber, G. Dehm, D. Ponge, et al.
Interplay of chemistry and faceting at grain boundaries in a model Al alloy. Physical Review Letters, 124, 106102, (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) - 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) - S. Katnagallu, C. Freysoldt, A. Subramanyam, J. Jenke, 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, 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, 100, 104110, (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) - B. Grabowski, Y. Ikeda, F. Körmann, C. Freysoldt, J. Neugebauer
Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials, 5, 80, (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) - T. Kostiuchenko, F. Körmann, J. Neugebauer
Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials. npj Computational Materials, 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, 168, 109-120, (2019) - S. Katnagallu, B. Gault, B. Grabowski, J. Neugebauer, D. Raabe
Advanced data mining in field ion microscopy. Materials Characterization, 146, 307-318, (2018) - 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) - 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, 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) - 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) - X. Zhang, B. Grabowski, T. Hickel, J. Neugebauer
Calculating free energies of point defects from ab initio. Computational Materials Science, 148, 249-259, (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) - E. McEniry, T. Hickel, J. Neugebauer
Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures. Acta Materialia, 150, 53-58, (2018) - R. Hadian, B. Grabowski, M. Finnis, J. Neugebauer
Migration mechanisms of a faceted grain boundary. Physical Review Materials, 2, 043601, (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, 8, 280, (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) - Y. Ikeda, F. Körmann, B. Dutta, J. Neugebauer, I. Tanaka
Temperature-dependent phonon spectra of magnetic random solid solutions. Computational Materials, 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) - 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, D. Raabe
Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity. Acta Materialia, 136, 262-270, (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) - C. Hüter, J. Neugebauer, G. Boussinot, B. Svendsen, et al.
Modelling of grain boundary dynamics using amplitude equations. Continuum Mechanics and Thermodynamics, 29, 895-911, (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) - 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
Ab initio modelling of solute segregation energies to a general grain boundary. Acta Materialia, 132, 138-148, (2017) - X. Zhang, B. Grabowski, F. Körmann, C. Freysoldt, J. Neugebauer
Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures. Physical Review B, 95, 165126, (2017) - P. Dey, R. Nazarov, B. Dutta, M. J. Yao, et al.
Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C κ carbides. Physical Review B, 95, 104108, (2017) - A. Gupta, B. T. Kavakbasi, B. Dutta, B. Grabowski, et al.
Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al3Sc. Physical Review B, 95, 094307, (2017) - A. Kwiatkowski da Silva, G. Leyson, D. Ponge, S. Sandlöbes, 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, 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. Neugebauer
Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys. Acta Materialia, 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, 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) - C. P. Race, J. Neugebauer
Mechanisms and kinetics of the migration of grain boundaries containing extended defects. Physical Review B, 92, 174115, (2015) - D. C. Ma, J. Neugebauer, D. Raabe
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. Raabe, J. Neugebauer
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) - W. S. Ko, 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) - D. Ma, J. Neugebauer, D. Raabe
Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stress. Acta Materialia, 98, 367-376, (2015) - K. Bhogireddy, J. Neugebauer, O. Shchyglo, I. Steinbach, R. Spatschek
From wetting to melting along grain boundaries using phase field and sharp interface methods. Computational Materials Science, 108, 293-300, (2015) - L.-F. Huang, J. Neugebauer
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, J. Neugebauer, M. Finnis
Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC. Physical Review B, 91, 214311, (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, 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
Interplay of strain and interdiffusion in Heusler alloy bilayers. Physica Status Solidi RRL, 9, 321-325, (2015) - A. Glensk, B. Grabowski, T. Hickel, J. Neugebauer
Understanding anharmonicity in the fcc materials: From its origin to ab initio strategies beyond the quasiharmonic approximation. Physical Review Letters, 114, 195901, (2015) - B. Grabowski, A. Glensk, T. Hickel, J. Neugebauer
Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au. Physical Review B, 91, 201103, (2015) - D. C. Ma, D. Raabe, J. Neugebauer
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) - 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, 90, 012401, (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) - 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, 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) - 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) - 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) - S. Sandlöbes, M. Friák, A. Dick, L. Zhu, et al.
The relation between ductility and stacking fault energies in Mg and Mg-Y alloys. Acta Materialia, 60, 3011-3021, (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) - D. Holec, M. Friák, J. Neugebauer
Trends in the elastic response of binary early transition metal nitrides. Physical Review B, 85, 064101, (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) - Y. Du, L. Ismer, J. Rogal, T. Hickel, et al.
First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe. Physical Review B, 84, 144121, (2011) - M. Friák, T. Hickel, B. Grabowski, L. Lymperakis, et al.
Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physical Journal Plus, 126, 101, (2011) - A. Dick, F. Körmann, T. Hickel, J. Neugebauer
Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B, 84, 125101, (2011) - 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) - 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) - 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) - F. Körmann, A. Dick, T. Hickel, J. Neugebauer
Role of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B, 83, 165114, (2011) - M. Friák, T. Hickel, F. Körmann, A. Udyansky, et al.
Determining the elasticity of materials employing quantum-mechanical approaches: from the electronic ground state to the limits of materials stability. Steel Research International, 82, 86-100, (2011) - R. Nazarov, T. Hickel, J. Neugebauer
First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron. Physical Review B, 82, 224104, (2010) - P. Elsternová, M. Friák, H. Fabritius, L. Lymperakis, et al.
Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia, 6, 4506-4512, (2010) - 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, J. Neugebauer
Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries. Intermetallics, 18, 1310-1315, (2010) - W. 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) - 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) - 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) - L. Lymperakis, 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, J. Neugebauer
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, 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) - W. A. Counts, J. Neugebauer
Using ab initio calculations in designing bcc Mg–Li alloys for ultra-lightweight applications. Acta Materialia, 57 , 69-76, (2009) - D. Ma, J. Neugebauer, D. Raabe
Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods. Physica Status Solidi b, 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, J. Neugebauer
Temperature stabilized surface reconstructions at polar ZnO(0001). Physical Review Letters, 103, 065502, (2000)
- 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 - 27.02.2020
Fritz Körmann, Yuji Ikeda, Sarayu Srinivasan, Biswanath Dutta, et al.
Ab initio phase stabilities of high entropy and chemically complex alloys invited
TMS 2020, San Diego, USA - 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 - 09.12.2019
Jörg Neugebauer
Machine learning in materials: screening and discovery invited
National Institute of Advanced Industrial Science and Technology （AIST）, Tsukuba, 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 - 01.10.2019
Fritz Körmann, Yuji Ikeda, Sarayu Srinivasan, Jörg Neugebauer, et al.
Phase stability and mechanical properties of high entropy and chemically complex alloys invited
MS&T, Portland, USA - 10.09.2019
Jörg Neugebauer
Ab initio description of coupling phenomena between magnetic and structural degrees of freedom invited
EASTMAG2019, Jekaterinburg, Russia - 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 - 04.09.2019
Jörg Neugebauer
Ab initio guided materials design and discovery invited
Inaugural Symposium for Computational Materials, Skoltech, Moscow, Russia - 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 - 09.04.2019
Jörg Neugebauer
Automizing work flows in computational materials design invited
Traceability and securing of results as essential challenges of research in the digital age, Berlin, Germany - 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 - 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 - 08.11.2018
Jörg Neugebauer
Electronic structure and computational metallurgy invited
EMMC expert meeting and roadmap, CECAM-HQ-EPFL, Lausanne, Switzerland - 30.10.2018
Mira Todorova, Suhyun Yoo, Sudarsan Surendralal, Jörg Neugebauer
Ab initio modelling of solid/liquid interfaces: Challenges and insights invited
FS Seminar, DESY, Hamburg, Germany - 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 - 11.07.2018
Jörg Neugebauer, Sherri Hadian, Liam Huber, Christopher Race, Blazej Grabowski
Modelling thermodynamics and kinetics of general grain boundaries: Challenges and successes invited
Thermec 2018 Conference, Paris, France - 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 - 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 - 10.04.2018
Mira Todorova, Sudarsan Surendralal, Suhyun Yoo, Jörg Neugebauer
Atomistic insights into surface stability and reactivity at solid/liquid interfaces from first principles calculations invited
Technical University Vienna, Austria - 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 - 12.03.2018
Blazej Grabowski, Jörg Neugebauer
Efficient and accurate computation of melting temperatures and enthalpies and entropies of fusion from ab initio invited
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
Blazej Grabowski, Sherri Hadian, Ali Nematollahi, Christoph Kirchlechner, et al.
Dislocation twin boundary interactions in nanoscale Cu bi-crystals: Simulation versus experiment invited
Schöntal Symposium – Dislocation based Plasticity, Schöntal. Germany - 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 - 16.10.2017
Jörg Neugebauer
Free energy sampling strategies for structurally complex materials invited
Workshop II: Stochastic Sampling and Accelerated Time Dynamics on Multidimensional Surfaces, IPAM, UCLA, USA - 16.10.2017
Jörg Neugebauer
Stochastic sampling and accelerated time dynamics on multidimensional surfaces invited
Workshop II: Stochastic Sampling and Accelerated Time Dynamics on Multidimensional Surfaces, IPAM, UCLA, USA - 16.10.2017
Mira Todorova, Anoop Vatti, Suhyun Yoo, Jörg Neugebauer
Free energy sampling for electrochemical systems invited
Workshop II: Stochastic Sampling and Accelerated Time Dynamics on Multidimensional Surfaces, IPAM, UCLA, USA - 08.10.2017
Blazej Grabowski, Christopher Race, Jörg Neugebauer
Atomistic simulations on grain boundary migration invited
MS&T, Pittsburgh, USA - 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 - 26.06.2017
Mira Todorova, Anoop Vatti, Suhyun Yoo, Jörg Neugebauer
Ab-initio modelling of electrochemical processes: Challenges and insights invited
Fundamental Electrochemistry: Theory Meets Experiment, Lorentz Center, Leiden, Netherlands - 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 - 23.05.2017
Jörg Neugebauer
Machine learning as tool to enhance ab initio based alloy design invited
International workshop on machine learning and data analytics in advanced metals processing, Manchester, UK - 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 - 05.05.2017
Jörg Neugebauer
From semiconductors to high-strength steels and back again invited
10 years of the Laboratory for Photovoltaics & Semiconductor Physics, Luxembourg - 05.04.2017
Jörg Neugebauer
How to achieve interoperability - A modeler’s perspective invited
1st EMMC International Workshop, Vienna, Austria - 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 - 13.03.2017
Jörg Neugebauer
Ab initio guided design of structural materials with superior mechanical properties invited
APS Meeting 2017, New Orleans, USA - 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 - 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 - 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 - 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 - 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 - 09.12.2013
Jörg Neugebauer
Computational coarse-graining in configuration space as basis for a predictive ab initio thermodynamics invited
EPSRC Symposium, Warwick, UK - 04.11.2013
Christopher Race, Johann von Pezold, Blazej Grabowski, Dominique Korbmacher, Jörg Neugebauer
The kinetics of grain boundary migration below the roughening transition temperature invited
Materials Day 2013, Ruhr-Universität Bochum, 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 - 09.09.2013
Jörg Neugebauer
Ab initio based multiscale modelling of structural materials: from a predictive thermodynamic description to tailored mechanical properties invited
CECAM, Platja d’Aro, Spain - 06.08.2013
Jörg Neugebauer
Real materials: ab initio thermodynamics invited
Workshop "Density functional theory and beyond: Computational materials science for real materials", Trieste, Italy - 19.06.2013
Jörg Neugebauer
Vacancies in fcc metals: discovery of large non-Arrhenius effects invited
4th Sino-German Symposium, Bochum, Germany - 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 - 03.06.2013
Jörg Neugebauer
Microstructure control based on ab initio thermodynamics invited
International Workshop on Materials Design Processes: Thermodynamics, Kinetics and Microstructure control, Madrid, Spain - 26.05.2013
Jörg Neugebauer
Modeling charged defects and impurities in a thermodynamically consistent framework invited
CALPHAD XLII, San Sebastián, Spain - 24.05.2013
Jörg Neugebauer
Hydrogen embrittlement of metals: novel approaches to an old problem invited
Workshop on Current Challenges in Materials Physics, Universität Göttingen, Göttingen, Germany - 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 - 29.04.2013
Jörg Neugebauer
Understanding H-embrittlement in high-strength steels: an ab initio approach invited
CECAM Workshop Lausanne, Switzerland - 13.04.2013
Jörg Neugebauer
Materials design based on predictive ab initio thermodynamics invited
Sino-German Workshop "Microstructure-driven Design and Performance of Advanced Metals", Shenyang, China - 18.03.2013
Jörg Neugebauer
Materials design based on predictive ab initio thermodynamics invited
APS March Meeting 2013, Baltimore, USA - 11.03.2013
Jörg Neugebauer
Fully ab initio determination of free energies: basis for high-throughput approaches in materials design invited
DPG Spring Meeting 2013, Regensburg, Germany - 03.03.2013
Mira Todorova, Jörg Neugebauer
Extending the concept of semiconductor defect chemistry to electrochemistry invited
TMS 2013, San Antonio, USA - 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 - 28.01.2013
Jörg Neugebauer
Smart microstructures by non-ergodic martensitic transitions invited
International Symposium on "Non-ergodic behaviour in martensites", Duisburg, Germany - 07.01.2013
Jörg Neugebauer
Modelling steels exhibiting unconventional deformation mechanisms based on ab initio based multiscale simulations invited
ESISM Workshop, Kyoto, Japan - 25.11.2012
Jörg Neugebauer
Fully ab-initio determination of free energies: basis for inverse approaches in materials design invited
MRS Fall Meeting, Boston, USA - 17.10.2012
Jörg Neugebauer
Ab-initio based multiscale modelling of structural materials: from a predictive thermodynamic description to tailored mechanical properties invited
MMM 2012 - 6th International Conference on Multiscale Materials Modeling, Biopolis, Singapore - 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 - 01.10.2012
Jörg Neugebauer
Materials design based on ab-initio thermodynamics invited
Harnessing the Materials Genome 2012, Vail, USA - 11.09.2012
Jörg Neugebauer
Understanding H-embrittlement in high-strength steels by ab-initio methods invited
2012 International Hydrogen Conference, Wyoming, USA - 07.09.2012
Jörg Neugebauer
Fully ab initio determination of materials properties at finite temperatures invited
ECMPCA, 2012, Porto Heli, Greece - 03.09.2012
Jörg Neugebauer
Density functional theory: from the chemical bond to microstructural information invited
Workshop Multiscale Material Modeling 2012, Bad Herrenalb, Germany - 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 - 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 - 31.05.2012
Jörg Neugebauer
Ab-initio guided materials design: concepts, prospects and challenges invited
Colloquium Talk at Universität Linz, Linz, Austria - 29.05.2012
Jörg Neugebauer
Ab-initio thermodynamics: status and perspectives invited
Workshop State Key Laboratory of Powder Metallurgy, Central South University, Changsha, China - 25.05.2012
Jörg Neugebauer
Electric fields, surfaces and adatom kinetics from an ab-initio perspective invited
IFES 2012, Birmingham, 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 - 25.04.2012
Jörg Neugebauer
Ab-initio guided materials design: concepts, prospects and challenges invited
Colloquium Universität Duisburg-Essen, Duisburg, 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 - 14.01.2012
Jörg Neugebauer
Fully ab-initio determination of free energies: application to modern high-strength steels invited
Cecam Mini2012 Workshop, Barcelona, Spain - 12.01.2012
Jörg Neugebauer
Ab-initio guided materials design: concepts, prospects and challenges invited
Kolloquium Universität Münster, Münster, Germany - 05.12.2011
Jörg Neugebauer
Fully ab initio determined free energies: achievements and challenges invited
SGTE-Workshop Herzogenrath, Germany - 18.11.2011
Jörg Neugebauer
Ab initio Beschreibung von Materialeigenschaften invited
DGM-Fortbildung "Modellierung und Simulation", ICAMS, Ruhr-Universität Bochum, Bochum, Germany - 01.11.2011
Jörg Neugebauer
Fully ab initio determination of free energies: Methodological challenges and applications invited
Conference on Computational Physics, CCP2011, 30.10.-03.11.2011, Gatlinburg, USA - 12.10.2011
Jörg Neugebauer
Doping and growth issues in group-III nitrides: an ab initio perspective invited
Sinople-Nitride Workshop, 12.-13.10.2011, Berlin, Germany - 10.10.2011
Jörg Neugebauer
Ab initio guided materials characterization and design invited
ESS-Workshop, 10.-12.10.2011, Bayerisches Staatsbad Bad Reichenhall, Germany - 12.09.2011
Jörg Neugebauer
Ab initio based modelling of structural materials with superior properties: from a predictive thermodynamic description to tailored mechanical properties
EUROMAT 2011, 12.-15.09.2011, Montpellier, France - 12.07.2011
Jörg Neugebauer
Ab initio guided design of materials with superior mechanical properties invited
Karlsruher Werkstoffkolloquium, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany - 29.06.2011
Jörg Neugebauer
Ab initio thermodynamics: From catalytic surfaces to high-strength steels invited
FIESTAE 2011, 28.06.-01.07.2011, Berlin, Germany - 20.06.2011
Jörg Neugebauer
Thermodynamic data from first principles: achievements and challenges invited
3rd Sino-German Symposium, 20.-26.06.2011, Xi'an, China - 08.06.2011
Jörg Neugebauer
Ab initio description of alloying effects on extended defects and interfaces invited
"Alloying Element effects on Migrating phase Interfaces" (ALEMI), 07.-08.06.2011, Vancouver, Canada - 27.05.2011
Jörg Neugebauer
Overview of fundamentals of first-principle calculation methods invited
Workshop, 27.05.-01.06.2011, Rio de Janeiro, Brazil - 23.05.2011
Jörg Neugebauer
Accuracy and limitations of ab initio approaches in predicting free energies for binaries and unstable phases invited
CALPHAD XL, 22.-27.05.2011, Rio de Janeiro, Brazil - 10.05.2011
Jörg Neugebauer
Ab initio guided design of materials for photonic applications invited
Colloquium at Tyndall National Institute, University College Cork, Ireland - 25.04.2011
Jörg Neugebauer
Fully ab initio description of point defect formation and properties at extreme temperatures invited
MRS Spring Meeting, Moscone West Convention Center in San Francisco, USA - 13.03.2011
Jörg Neugebauer
Materials design based on ab initio thermodynamics: Development of accurate and efficient multiscale strategies invited
DPG Spring Meeting 2011, Dresden, Germany - 23.02.2011
Jörg Neugebauer
Ab initio based modeling of metallic alloys: From a predictive thermodynamic description to tailored mechanical properties invited
Colloquium at University of Santa Barbara, USA - 13.12.2010
Jörg Neugebauer
Ab initio based multiscale modeling of advanced electronic, structural and biological materials invited
Seminar "Aus Halbleiterphysik und Nanotechnologie", Montanunversität Leoben, Leoben, Austria - 06.12.2010
Jörg Neugebauer
Ab initio determination of magnetic free energies at finite temperatures for realistic materials invited
International Conference of AUMS (ICAUMS2010), Jeju, South Korea - 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 - 12.11.2010
Jörg Neugebauer
Ab initio thermodynamics: from excitations to materials properties invited
Centre Européen de Calcul Atomique et Moléculaire (CECAM)-Workshop, Lausanne, Switzerland - 17.09.2010
Jörg Neugebauer
Designing novel engineering materials using ab initio based multiscale simulations: Where do we stand? invited
Annual conference of the Doctoral Training Centre in Theory and Simulation of Materials, Imperial College London, UK - 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 - 04.09.2010
Jörg Neugebauer
Stahldesign in der Wunderwelt der Quantenmechanik invited
Tag der Offenen Tür, Stahlzentrum Düsseldorf, Germany - 15.08.2010
Jörg Neugebauer
Understanding and designing structural materials based on ab initio thermodynamics invited
XIX International Materials Research Congress 2010, Cancun, Mexico - 22.07.2010
Jörg Neugebauer
Ab initio multiscale simulations of thermodynamic properties up to the melting point invited
Gordon Research Conference, Waterville, USA - 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 - 28.06.2010
Jörg Neugebauer
Introduction into density functional theory 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 - 07.06.2010
Jörg Neugebauer
Utilizing solid-solid phase transitions in the design of novel steels: an ab initio approach invited
International Conference on Solid-Solid Phase Transformations, PTM 2010, Avignon, France - 15.04.2010
Martin Friák, S Nikolov, Michal Petrov, Christoph Sachs, et al.
Ab initio based study of multi-scale elastic - properties of hierarchical biocomposites invited
Masaryk University, Brno, Czech Republic - 04.02.2010
Jörg Neugebauer
Understanding hydrogen embrittlement of metals based on quantum mechanical simulation invited
International Hydrogen Energy Development Forum, Fukuoka, Japan - 30.11.2009
Alexander Udyansky, Vladimir Bugaev, Johann von Pezold, Martin Friák, Jörg Neugebauer
An atomistic study of martensitic phases in dilute Fe-based solid solutions
Fall Meeting of the Materials Research Society (MRS), Boston, 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 - 30.11.2009
Johann von Pezold, Liverios Lymperakis, Jörg Neugebauer
Understanding embrittlement in metals: a multiscale study of the Hydrogen-enhanced local plasticity mechanism
Fall Meeting of the Materials Research Society (MRS), Boston, USA - 01.10.2009
Jörg Neugebauer
Computing the free energy: possibilities, challenges and limitations of present day ab initio techniques invited
MCA-Fe. International workshop Modern computational approaches in iron based alloys, Ekaterinburg, Russia - 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 - 09.09.2009
Jörg Neugebauer
Material- und Werkstoffdesign am Computer: Möglichkeiten, Grenzen und Perspektiven invited
Kolloquium, Akademie der Wissenschaften, Düsseldorf, 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
Alexander Udyansky, Johann von Pezold, Martin Friák, Jörg Neugebauer
Influence of long-range C-C elastic interactions on the structural stability of dilute Fe-C solid solutions
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
Johann von Pezold, Liverios Lymperakis, Jörg Neugebauer
A multiscale study of the hydrogen-enhanced local plasticity (HELP) mechanism
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 - 09.07.2009
Martin Friák, Mojmir Sob, O. Kim, Lars Ismer, Jörg Neugebauer
Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers invited
Department of Materials Physics at Montan Universität Leoben, Leoben, Austria - 02.07.2009
Jörg Neugebauer
Materials design based on ab initio thermodynamics: status, perspectives, and trends invited
Colloquium Talk at Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre, Universität Stuttgart, Germany - 08.06.2009
Jörg Neugebauer
Computing free energy contributions of point defects invited
ECAM conference: Which Electronic Structure Method for the Study of Defects?, Lausanne, Switzerland - 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 - 05.06.2009
Jörg Neugebauer
Materials design based on ab initio thermodynamics and kinetics: present status and perspectives invited
Colloquium Justus-Liebig-Universität, Gießen, Germany - 29.05.2009
Jörg Neugebauer
Multi-scale computational materials design of structural materials: first-principles calculations
Workshop at Pohang University of Science and Technology, Pohang, South Korea - 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 - 26.05.2009
Jörg Neugebauer, Carl-Dieter Wuppermann
Challenge and opportunities for the European steel industry invited
Asia Steel Conference, Busan, South Korea - 25.05.2009
Jörg Neugebauer
Ab initio based multiscale modeling of engineering materials: from a predictive thermodynamic description to tailored mechanical properties invited
Asia Steel Conference, Busan, 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
Johann von Pezold, Liverios Lymperakis, Jörg Neugebauer
A multiscale study of the hydrogen enhanced local plasticity (HELP) mechanism
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 - 06.05.2009
Jörg Neugebauer
Ab initio based multiscale modeling of engineering materials: from a predictive thermodynamic description to tailored mechanical properties invited
Colloquium TU Bergakademie Freiberg, Freiberg, Germany - 22.03.2009
Alexander Udyansky, Johann von Pezold, Martin Friák, Jörg Neugebauer
An atomistic study of low-C tetragonal Fe-C states
DPG Spring Meeting 2009, Dresden, Germany - 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 - 22.03.2009
Johann von Pezold, Liverios Lymperakis, Jörg Neugebauer
A multiscale study of the hydrogen-enhanced local plasticity mechanism (HELP)
DPG Spring Meeting 2009, Dresden, Germany - 19.03.2009
Jörg Neugebauer
Understanding and designing engineering materials based on ab initio thermodynamics invited
Pennsylvania State University, USA - 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 - 16.03.2009
Johann von Pezold, Liverios Lymperakis, Jörg Neugebauer
A multiscale study of hydrogen embrittlement in metals: revisiting the hydrogen-enhanced local plasticity mechanism
APS March Meeting, Pittsburgh (PA), USA - 10.03.2009
Jörg Neugebauer
Materials design based on ab initio thermodynamics: development of accurate and efficient multiscale strategies invited
IWoM3 – International Workshop on Multiscale Materials Modeling, Berlin, Germany