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RUB, MarquardPD Dr. habil. Thomas Hammerschmidt
ICAMS
Ruhr-Universität Bochum
IC 02-571
Universitätsstr. 150
44801 Bochum
Tel.: +49 234 32 29375
E-Mail: thomas.hammerschmidt@rub.de
Competences
Atomistic modelling of light elements in steel
Large-scale atomistic simulations
Analytic bond-order potentials
Density functional theory
- C. Dösinger, T. Hammerschmidt, O. Peil, D. Scheiber, L. Romaner
Descriptors based on the density of states for efficient machine learning of grain-boundary segregation energies. Computational Materials Science, 247, 113493, (2025) - A. Egorov, A. Kraych, M. Mrovec, R. Drautz, T. Hammerschmidt
Core structure of dislocations in ordered ferromagnetic FeCo. Physical Review Materials, 8, 093604, (2024) - J. dos Santos, S. Griesemer, N. Dupin, U. Kattner, et al.
Applying the effective bond energy formalism (EBEF) to describe the sigma (σ) phase in the Co-Cr-Ni-Re system. Journal of Phase Equilibria and Diffusion, 45, 330-357, (2024) - S. Kunzmann, T. Hammerschmidt, G. Schierning, A. Grünebohm
Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substituted Nb. Physical Review Materials, 8, 033603, (2024) - A. Subramanyam, J. Jenke, A. Ladines, R. Drautz, T. Hammerschmidt
Parametrization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re. Physical Review Materials, 8, 013803, (2024) - J. Selisko, M. Amsler, T. Hammerschmidt, R. Drautz, T. Eckl
Extending the variational quantum eigensolver to finite temperatures. Quantum Science and Technology, 9, 015026, (2024) - A. Bezold, J. Vollhüter, N. Karpstein, M. Lenz, et al.
Segregation-induced strength anomalies in complex single-crystalline superalloys. Communications Materials, 5, 8, (2024) - A. N. Ladines, R. Drautz, T. Hammerschmidt
Off-stoichiometric softening and polytypic transformations in the plastic deformation of the C14 Fe2Nb Laves phase. Acta Materialia, 260, 119326, (2023) - A. Egorov, A. Subramanyam, Z. Yuan, R. Drautz, T. Hammerschmidt
Magnetic bond-order potential for iron-cobalt alloys. Physical Review Materials, 7, 044403, (2023) - N. Wang, T. Hammerschmidt, T. Hickel, J. Rogal, R. Drautz
Influence of spin fluctuations on structural phase transitions of iron. Physical Review B, 107, 104108, (2023) - I. Pietka, R. Drautz, T. Hammerschmidt
strucscan: a lightweight Python-based framework for high-throughput material simulation. Journal of Open Source Software, 7, 4719, (2022) - M. Meischein, A. Garzón-Manjón, T. Hammerschmidt, B. Xiao, et al.
Elemental (im-)miscibility determines phase formation of multinary nanoparticles co-sputtered in ionic liquids. Nanoscale Advances, 4, 3855–3869, (2022) - S. Ramakers, A. Marusczyk, M. Amsler, T. Eckl, et al.
Effects of thermal, elastic, and surface properties on the stability of SiC polytypes. Physical Review B, 106, 075201, (2022) - H. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, et al.
Roadmap on machine learning in electronic structure. Electronic Structure, 4, 023004, (2022) - T. Hammerschmidt, J. Rogal, E. Bitzek, R. Drautz
Atomic-scale modeling of superalloys. Nickel base single crystals across length scales, 341-360, (2022) - N. Volz, F. Xue, C. H. Zenk, A. Bezold, et al.
Understanding creep of a single-crystalline Co-Al-W-Ta superalloy by studying the deformation mechanism, segregation tendency and stacking fault energy. Acta Materialia, 214, 117019, (2021) - Y. Lysogorskiy, C. van der Oord, A. Bochkarev, S. Menon, et al.
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon. npj Computational Materials, 7, 97, (2021) - J. Jenke, A. Ladines, T. Hammerschmidt, D. Pettifor, R. Drautz
Tight-binding bond parameters for dimers across the periodic table from density-functional theory. Physical Review Materials, 5, 023801, (2021) - S. Tumminello, M. Palumbo, J. Koßmann, T. Hammerschmidt, et al.
DFT-CEF approach for the thermodynamic properties and volume of stable and metastable Al–Ni compounds. Metals, 10, 1142, (2020) - D. Naujoks, M. Schneider, S. Salomon, J. Pfetzing-Micklich, et al.
Experimental and theoretical investigation on phase formation and mechanical properties in Cr-Co-Ni alloys processed using a novel thin-film quenching technique. ACS Combinatorial Science, 22, 232-247, (2020) - P. Wang, T. Hammerschmidt, U. R. Kattner, G. B. Olson
Structural stability of Co–V intermetallic phases and thermodynamic description of the Co–V system. Calphad, 68, 101729, (2020) - A. Stamminger, B. Ziebarth, M. Mrovec, T. Hammerschmidt, R. Drautz
Fast diffusion mechanism in Li4P2S6 via a concerted process of interstitial Li ions. RSC Advances, 10, 10715-10722, (2020) - A. Ladines, T. Hammerschmidt, R. Drautz
BOPcat software package for the construction and testing of tight-binding models and bond-order potentials. Computational Materials Science, 173, 109455, (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. Jana, S. Sridar, S. Fries, T. Hammerschmidt, H. Kumar
Thermodynamic modelling of the Ni–Zr system. Intermetallics, 116, 106640, (2020) - I. Lopez-Galilea, B. Ruttert, J. He, T. Hammerschmidt, et al.
Additive manufacturing of CMSX-4 Ni-base superalloy by selective laser melting: influence of processing parameters and heat treatment. Additive Manufacturing, 30, 100874, (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) - C. Sutton, L. M. Ghiringhelli, T. Yamamoto, Y. Lysogorskiy, et al.
Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials, 5, 111, (2019) - A. Stamminger, B. Ziebarth, M. Mrovec, T. Hammerschmidt, R. Drautz
Ionic conductivity and its dependence on structural disorder in halogenated argyrodites Li6PS5X (X = Br, Cl, I). Chemistry of Materials, 31, 8673-8678, (2019) - C. Meid, M. Eggeler, P. Watermeyer, A. Kostka, et al.
Stress-induced formation of TCP phases during high temperature low cycle fatigue loading of the single-crystal Ni-base superalloy ERBO/1. Acta Materialia, 168, 343-352, (2019) - T. Kalfhaus, M. Schneider, B. Ruttert, D. Sebold, et al.
Repair of Ni-based single-crystal superalloys using vacuum plasma spray. Materials and Design, 168, 107656, (2019) - N. Wang, T. Hammerschmidt, J. Rogal, R. Drautz
Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion. Physical Review B, 99, 094402, (2019) - P. Wang, J. Koßmann, U. R. Kattner, M. Palumbo, et al.
Thermodynamic assessment of the Co-Ta system. Calphad, 64, 205-212, (2019) - C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, G. Sutmann
Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP. International Journal of High Performance Computing Applications, 33, 227-241, (2019) - T. Hammerschmidt, B. Seiser, M. Ford, A. Ladines, et al.
BOPfox program for tight-binding and analytic bond-order potential calculations. Computer Physics Communications, 235, 221-233, (2019) - Y. Lysogorskiy, T. Hammerschmidt, J. Janssen, J. Neugebauer, R. Drautz
Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering, 27, 025007, (2019) - J. Jenke, A. Subramanyam, M. Densow, T. Hammerschmidt, et al.
Electronic structure based descriptor for characterizing local atomic environments. Physical Review B, 98, 144102, (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) - M. Markl, A. Müller, N. Ritter, M. Hofmeister, et al.
Development of single-crystal Ni-base superalloys based on multi-criteria numerical optimization and efficient use of refractory elements. Metallurgical and Materials Transactions A, 49, 4134-4145, (2018) - J. Albina, A. Marusczyk, T. Hammerschmidt, T. Eckl, R. Drautz
Finite-temperature property-maps of Li-Mn-Ni-O cathode materials from ab initio calculations. Journal of Materials Chemistry A, 6, 5687-5694, (2018) - T. Hammerschmidt, A. Bialon, R. Drautz
Structure map including off-stoichiometric and ternary sp-d-valent compounds. Modelling and Simulation in Materials Science and Engineering, 25, 074002, (2017) - A. Marusczyk, J. Albina, T. Hammerschmidt, R. Drautz, et al.
Oxygen activity and peroxide formation as charge compensation mechanisms in Li2MnO3. Journal of Materials Chemistry A, 5, 15183-15190, (2017) - D. Naujoks, Y. M. Eggeler, P. Hallensleben, J. Frenzel, et al.
Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation. Acta Materialia, 138, 100-110, (2017) - A. Ladines, R. Drautz, T. Hammerschmidt
Ab-initio study of C and N point defects in the C14-Fe2Nb phase. Journal of Alloys and Compounds, 693, 1315-1322, (2017) - T. Hammerschmidt, J. Koßmann, C. Zenk, S. Neumeier, et al.
The role of local chemical composition for TCP phase precipitation in Ni-base and Co-base superalloys. Superalloys 2016: Proceedings of the 13th International Symposium on Superalloys, 89-96, (2016) - O. Shchyglo, T. Hammerschmidt, M. Čák, R. Drautz, I. Steinbach
Atomistically informed extended Gibbs energy description for phase-field simulation of tempering of martensitic steel. Materials, 9, 669, (2016) - C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, G. Sutmann
Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations. Computer Physics Communications, 204, 64-73, (2016) - A. Bialon, T. Hammerschmidt, R. Drautz
Three-parameter crystal-structure prediction for sp-d‐valent compounds. Chemistry of Materials, 28, 2550-2556, (2016) - I. Lopez-Galilea, J. Koßmann, A. Kostka, R. Drautz, et al.
The thermal stability of topologically close-packed phases in the single-crystal Ni-base superalloy ERBO/1. Journal of Materials Science, 51, 2653-2664, (2016) - T. Hammerschmidt, A. Ladines, J. Koßmann, R. Drautz
Crystal-structure analysis with moments of the density-of-states: Application to intermetallic topologically close-packed phases. Crystals, 6, 18, (2016) - C. Teijeiro Barjas, T. Hammerschmidt, B. Seiser, R. Drautz, G. Sutmann
Complexity analysis of simulations with analytic bond-order potentials. Modelling and Simulation in Materials Science and Engineering, 24, 025008, (2016) - J. Koßmann, T. Hammerschmidt, S. Maisel, S. Müller, R. Drautz
Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L12-Co3Al. Intermetallics, 64, 44-50, (2015) - R. Drautz, T. Hammerschmidt, M. Čák, D. Pettifor
Bond-order potentials: Derivation and parameterization for refractory elements. Modelling and Simulation in Materials Science and Engineering, 23, 074004, (2015) - J. Koßmann, C. H. Zenk, I. Lopez-Galilea, S. Neumeier, et al.
Microsegregation and precipitates of an as-cast Co-based superalloy - microstructural characterization and phase stability modelling. Journal of Materials Science, 50, 6329-6338, (2015) - A. Ladines, T. Hammerschmidt, R. Drautz
Structural stability of Fe-based topologically close-packed phases. Intermetallics, 59, 59-67, (2015) - C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, G. Sutmann
Parallel bond order potentials for materials science simulations. Proceedings of the 4th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, (2015) - M. Ford, R. Drautz, T. Hammerschmidt, D. Pettifor
Convergence of an analytic bond-order potential for collinear magnetism in Fe. Modelling and Simulation in Materials Science and Engineering, 22, 034005, (2014) - M. Čák, T. Hammerschmidt, J. Rogal, V. Vitek, R. Drautz
Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W. Journal of Physics: Condensed Matter, 26, 195501, (2014) - M. Palumbo, S. Fries, T. Hammerschmidt, T. Abe, et al.
First-principles-based phase diagrams and thermodynamic properties of TCP phases in Re-X systems (X = Ta, V, W). Computational Materials Science, 81, 433-445, (2014) - T. Hammerschmidt, I.A. Abrikosov, D. Alfe, S. Fries, et al.
Including the effects of pressure and stress in thermodynamic functions. Physica Status Solidi B, 251, 81-96, (2014) - T. Hammerschmidt, A. Bialon, D. Pettifor, R. Drautz
Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map. New Journal of Physics, 15, 115016, (2013) - H. Hajiyani, U. Preiss, R. Drautz, T. Hammerschmidt
High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes. Modelling and Simulation in Materials Science and Engineering, 21, 074004, (2013) - M. Čák, T. Hammerschmidt, R. Drautz
Comparison of analytic and numerical bond-order potentials for W and Mo. Journal of Physics: Condensed Matter, 25, 265002, (2013) - A. Bialon, T. Hammerschmidt, R. Drautz
Ab initio study of boron in α-iron: migration barriers and interaction with point defects. Physical Review B, 87, 104109, (2013) - H. Hajiyani, U. Preiss, R. Drautz, T. Hammerschmidt
High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes. Modelling and Simulation in Materials Science and Engineering, 21, 074004, (2013) - D. Psiachos, T. Hammerschmidt, R. Drautz
Ab-initio study of the interaction of H with substitutional solute atoms in alpha-Fe: trends across the transition-metal series. Computational Materials Science, 65, 235-238, (2012) - T. Hammerschmidt, B. Seiser, M. Čák, R. Drautz, D. Pettifor
Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structure. Superalloys 2012, 135-142, (2012) - B. Seiser, T. Hammerschmidt, R. Drautz, D. Pettifor
TCP phase stability in Ni-based superalloys. Proceedings of NATO STO MP AVT 187 'Design, Modelling, Lifing and Validation of Advanced Materials in Extreme Military Environments.', (2012) - D. Psiachos, T. Hammerschmidt, R. Drautz
Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials. Acta Materialia, 59, 4255-4263, (2011) - T. Hammerschmidt, G. Madsen, J. Rogal, R. Drautz
From electrons to materials. Physica Status Solidi B - Basic Solid State Physics, 248, 2213, (2011) - B. Seiser, T. Hammerschmidt, A. Kolmogorov, R. Drautz, D. Pettifor
Theory of structural trends within 4d and 5d transition metal topologically close-packed phases. Physical Review B, 83, 224116, (2011) - K. A. Fichthorn, Y. Tiwary, T. Hammerschmidt, P. Kratzer, M. Scheffler
Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties. Physical Review B, 83, 195328, (2011) - A. Bialon, T. Hammerschmidt, R. Drautz, S. Shah, et al.
Possible routes for synthesis of new boron-rich Fe-B and Fe1-xCrxB4 compounds. Applied Physics Letters, 98, 081901-(1-3), (2011) - T. Böhme, T. Hammerschmidt, R. Drautz, T. Pretorius
Closing the gap between nano- and macroscale: Atomic interactions vs. macroscopic materials behavior. Thermodynamics - Kinetics of Dynamic Systems, 129-164, (2011) - A. N. Kolmogorov, S. Shah, E. R. Margine, A. Bialon, et al.
New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search. Physical Review Letters, 105, 217003, (2010) - T. Hammerschmidt, R. Drautz, D. G. Pettifor
Atomistic modelling of materials with bond-order potentials. International Journal of Materials Research, 100, 1479-1487, (2009) - P. Kratzer, T. Hammerschmidt
Atomic processes in molecular beam epitaxy on strained InAs(137): a density-functional theory study. Physical Review B, 80, 035324, (2009) - R. Garg, A. Hüe, V. Haxha, M. A. Migliorato, et al.
Tunability of the piezoelectric fields in strained III-V semiconductors. Applied Physics Letters, 95, 041912,1-3, (2009) - Y. Chen, T. Hammerschmidt, D. G. Pettifor, J.-X. Shang, Y. Zhang
Influence of vibrational entropy on structural stability of Nb-Si and Mo-Si systems at elevated temperatures. Acta Materialia, 57, 2657-2664 , (2009) - R. Garg, V. Haxha, M. A. Migliorato, A. Hüe, et al.
Strain dependence of piezoelectric coefficients for pseudomorphically grown semiconductors. Microelectronics Journal, 40, 601-603, (2009) - T. Hammerschmidt, R. Drautz
Bond-order potentials for bridging the electronic to atomistic modelling hierarchies. Multiscale Simulation Methods in Molecular Science, 229-246, (2009) - T. Hammerschmidt, P. Kratzer, M. Scheffler
Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energyof InAs quantum dots. Physical Review B, 77, 235303.1-16, (2008) - T. Hammerschmidt, B. Seiser, R. Drautz, D. G. Pettifor
Modelling topologically close-packed phases in superalloys: Valence-dependent bond-order potentials based on ab-initio calculations. Superalloys, 847-853, (2008) - T. Hammerschmidt, M. A. Migliorato, D. Powell, A. G. Cullis, G. P. Srivastava
Composition and strain dependence of the piezoelectric coefficients in semiconductor alloys. Material Research Society Symposium Proceedings, 1017, (2007) - T. Hammerschmidt, P. Kratzer, M. Scheffler
Elastic response of cubic crystals to biaxial strain:Analytic results and comparison to density functional theory for InAs. Physical Review B, 75, 235328 , (2007) - R. Kunert, E. Schölll, T. Hammerschmidt, P. Kratzer
Strain field calculations of quantum dots - A comparison study of two methods. Physics of Semiconductors: 28th Int. Conf. on the Physics of Semiconductors (ICPS-28), 73-74, (2007) - R. Seguin, A. Schliwa, T. D. Germann, S. Rodt, et al.
Control of fine-structure splitting and excitonic binding energies in selected individual InAs/GaAs quantum dots. Applied Physical Letters, 89, 263109, (2006) - M. A. Migliorato, D. Powell, A. G. Cullis, T. Hammerschmidt, G. P. Srivastava
Composition and strain dependence of the piezoelectric coefficients in InxGa1-xAs alloys. Physical Review B, 74, 245332, (2006) - T. Hammerschmidt, P. Kratzer
Role of strain relaxation during different stages of InAs quantum dot growth. Physics of Semiconductors: 27th Int. Conf. on the Physics of Semiconductors (ICPS-27), 601-602, (2005) - T. Hammerschmidt, A. Kersch, P. Vogl
Embedded atom simulations of Titanium systems with grain boundaries. Physical Review B, 71, 205409, (2005)
- 27.03.2023
Susanne Kunzmann, Thomas Hammerschmidt, Gabi Schierning, Anna Grünebohm
Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substitiuted Nb
DPG Spring Meeting of the Condensed Matter Section 2023, TU Dresden, Germany - 25.08.2022
Thomas Hammerschmidt, Mariano Forti, Alesya Burakovskaya, Ralf Drautz
Atomic-environment descriptors with domain-knowledge of the interatomic bond
Psi-k 2022, Lausanne, Switzerland - 13.06.2022
Thomas Hammerschmidt
Machine-learning material properties with domain knowledge of the interatomic bond invited
Physics Colloqium, Ruhr-Universität Bochum, Germany - 17.05.2022
Thomas Hammerschmidt
On the role of refractory d-shell elements in SFB/TR 103
MRD Industry Day 2021, Bochum, Germany - 14.12.2021
Thomas Hammerschmidt
Exploration of complex intermetallics by machine learning with domain knowledge invited
Exploiting machine learning in multiscale modelling of materials, Warwick, UK - 06.12.2021
Isabel Pietka, Ralf Drautz, Thomas Hammerschmidt
Partitioning of transition metals to the γ and γ’ phase of Co-based superalloys
4th Young Material Researchers' day, Bochum, Germany - 01.11.2021
Isabel Pietka, Mariano Forti, Aparna Subramanyam, Alesya Burakovskaya, et al.
Modelling of extended defects in superalloys
Young Researchers Meeting, Kloster Irsee, Germany - 06.10.2021
Thomas Hammerschmidt
Machine learning the structural stability of topologically close-packed phases invited
Intermetallics 2021, Bad Staffelstein, Germany - 08.06.2021
Thomas Hammerschmidt, Alvin Ladines, Aparna Subramanyam, Jan Jenke, et al.
Machine learning structural and functional properties of transparent conducting oxides
ICAMS Advanced Discussions, Bochum, Germany - 01.06.2021
Thomas Hammerschmidt
Formation of precipitates of topologically close-packed phases in Ni-base and Co-base superalloys invited
Thermec 2021, Vienna, Austria - 20.04.2021
Thomas Hammerschmidt
Machine-learning the structural stability of intermetallic phases with domain knowledge of the interatomic bond invited
MRS Spring Meeting, Seattle, USA - 09.07.2020
Thomas Hammerschmidt
Machine-learning material properties with domain knowledge of the interatomic bond invited
Exploiting Machine Learning in Multiscale Modelling of Materials, Warwick, UK - 10.06.2020
Yury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
Data management for interatomic potentials validation and development
Open Databases Integration for Materials Design, online event - 24.02.2020
Thomas Hammerschmidt
Thermodynamic modelling of precipitates of topologically close-packed phases invited
TMS Spring Meeting 2020, San Antonio, USA - 31.01.2020
Thomas Hammerschmidt, Aparna Subramanyam, Jan Jenke, Arthur Bialon, et al.
Predicting structural stability with data mining and machine learning
Superalloy Data Science, Ruhr-Universität Bochum, Germany - 12.12.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
Data management for atomistic simulations: design and case studies invited
Materials Research Meeting 2019, Yokohama, Japan - 09.12.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
Data management for atomistic simulations: design and case studies invited
Materials Integration International Workshop, National Institute for Materials Science, Tsukuba, Japan - 31.10.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven approach for the validation of interatomic potentials invited
Department of Aerospace Engineering Mechanics, University of Minnesota, Minneapolis, USA - 28.10.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven approach for the validation of interatomic potentials invited
Thermodynamics and Kinetics Group, NIST, Gaithersburg, USA - 30.09.2019
Thomas Hammerschmidt
Electronic structure based descriptors of local atomic environments invited
Machine Learning and Informatics for Chemistry and Materials, Telluride Science Research Center, Colorado, USA. - 15.07.2019
Thomas Hammerschmidt
Electronic-structure based exploration of materials space invited
Materials Science Colloquium, Institute of Materials Science, University of Stuttgart, Germany - 27.06.2019
Thomas Hammerschmidt
Prediction of structural stability: from structure maps to machine learning invited
Friedrich-Alexander Universität Erlangen-Nürnberg, Germany - 17.06.2019
Thomas Hammerschmidt
From the electronic structure to materials design invited
Physics Colloqium, Ruhr-Universität Bochum, Germany - 21.05.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven approach for the validation of interatomic potentials
ICAMS Advanced Discussions, Bochum, Germany - 16.05.2019
Thomas Hammerschmidt
Machine-learning material properties with electronic-structure based descriptors invited
Los Alamos National Laboratory, Los Alamos, USA - 09.05.2019
Thomas Hammerschmidt
Electronic structure based descriptors of local atomic environments invited
ML4MS - Young Researcher's Workshop on Machine Learning for Materials Science, Aalto, Finland - 01.04.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Validation and transferability of interatomic potentials
DPG Spring Meeting, Regensburg, Germany - 01.03.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data management and high-throughput workflows for atomistic simulations
Multiscale Materials Simulation and Materials Integration, Bochum, Germany - 12.11.2018
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven methods in materials modeling
2nd Materials Chain International Conference 2018, Bochum, Germany - 10.10.2018
Thomas Hammerschmidt
Analytic bond-order potentials: From downfolding DFT eigenspectra to large-scale atomistic simulations invited
Frontiers in Molecular Dynamics: Machine Learning, Deep Learning and Coarse Graining Workshop, Tel-Aviv, Israel - 18.09.2018
Ning Wang, Yury Lysogorskiy, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
Using Hamiltonian Monte Carlo and machine learning to speed up sampling: Application to classical spin systems
Autumn School on Correlated Electrons DMFT: From Infinite Dimensions to Real Materials, Jülich, Germany - 12.09.2018
Aparna Subramanyam, Thomas Hammerschmidt, Ralf Drautz
Atomistic modeling of segregation of alloying elements to twin boundaries in Ni3Al,(Ni,Co)3Al and Co3(Al,W)
EuroSuperalloys, Oxford, UK - 06.09.2018
Aparna Subramanyam, Thomas Hammerschmidt, Ralf Drautz
Ab inito study of planar defects in Ni and Co base superalloys
6th International Workshop on Co-base Superalloys, London, UK - 03.09.2018
Thomas Hammerschmidt, Bernhard Seiser, Arthur Bialon, Jörg Koßmann, et al.
Navigating chemical compound space with structure maps invited
Materials Discovery Symposium, Liverpool, UK - 11.07.2018
Thomas Hammerschmidt, Bernhard Seiser, Arthur Bialon, Jörg Koßmann, et al.
Prediction of structural stability with structure maps invited
David Pettifor Scientific Symposium, Oxford, UK - 04.07.2018
Thomas Hammerschmidt, Miroslav Čák, Jan Jenke, Alvin Ladines, et al.
Parameterisation and transferability of analytic bond-order potentials invited
Modern Approaches to Coupling Scales In Materials Simulations Workshop, Lenggries, Germany - 27.06.2018
Thomas Hammerschmidt, Miroslav Čák, Jan Jenke, Alvin Ladines, et al.
Atomistic modelling of the structure and functional properties of technological materials
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany - 25.06.2018
Jan Jenke, Aparna Subramanyam, Yury Lysogorskiy, Ning Wang, et al.
Construction of structure and chemistry descriptors for machine-learning material properties
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany - 25.06.2018
Aparna Subramanyam, Jan Jenke, Miroslav Čák, Ning Wang, et al.
Development of analytic bond-order potentials
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany - 25.06.2018
Ning Wang, Thomas Hammerschmidt, Ralf Drautz
The effect of spin fluctuations and atomic vibrations on the magnetic phase transition and the dynamical stability of iron at finite temperatures
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany - 15.03.2018
Aparna Subramanyam, Jan Jenke, Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Systematic development of analytic bond-order potentials for W, Re and Os
DPG Spring Meeting, Berlin, Germany - 15.03.2018
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven assessment of the transferability of effective interatomic potentials
DPG Spring Meeting, Berlin, Germany - 15.05.2018
Jan Jenke, Aparna Subramanyam, Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Data-driven approach to accelerate the development of bond-order-potentials
DPG Spring Meeting, Berlin, Germany - 12.03.2018
Ning Wang, Thomas Hammerschmidt, Ralf Drautz
Numerical simulation of spin fluctuations in materials science: Magnetic bond-order potentials and hybrid Monte Carlo
DPG Spring Meeting, Berlin, Germany - 17.10.2017
Thomas Hammerschmidt
Three parameter crystal-structure prediction for sp-d valent compounds invited
International Conference on Applied Crystallography, Chicago, USA - 05.10.2017
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Ab-initio study of C and N point defects in Fe2Nb C14 Laves phase
Intermetallics 2017, Bad Staffelstein, Germany - 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
Aparna Subramanyam, Thomas Hammerschmidt, Ralf Drautz
Planar defects in Ni and Co base superalloys
EUROMAT 2017, Thessaloniki, Greece - 20.09.2017
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Construction, assessment and testing of bond-order potential for Fe-Nb
EUROMAT 2017, Thessaloniki, Greece - 12.09.2017
Thomas Hammerschmidt
Prediction of alloying windows and alloying routes with a 3D structure map invited
Big-Data driven Materials Science Workshop, Lausanne, Switzerland - 04.09.2017
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Materials data infrastructure for potential validation and data analysis
CM-ICAMS Workshop, Ebernburg, 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 - 13.06.2017
Asmita Jana, Suzana Fries, Thomas Hammerschmidt, Hari Kumar
Thermodynamic modeling of the Ni-Zr system
CALPHAD XLVI Conference, Saint-Malo, France - 09.05.2017
Thomas Hammerschmidt, Alvin Ladines, Sebastian Schreiber, Jan Jenke, et al.
High-performance computing with analytic bond-order potentials
ICAMS Advanced Discussions, Bochum, Germany - 31.03.2017
Thomas Hammerschmidt, Arthur Bialon, Jörg Koßmann, Ralf Drautz
Modelling TCP and L12 phase stability in multi-component alloys with structure maps
Modelling and Simulation of Superalloys 2017, Ruhr-Universität, Bochum, Germany - 21.03.2017
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Comparing interatomic potentials for Si and Mo
DPG Spring Meeting, Dresden, Germany - 20.03.2017
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Sampling of the magnetic structure in bcc and fcc iron using bond-order potentials
DPG Spring Meeting, Dresden, Germany - 20.03.2017
Aparna Subramanyam, Thomas Hammerschmidt, Ralf Drautz
Ab intio study of planar defects in Ni and Co base superalloys
DPG Spring Meeting, Dresden, Germany - 01.03.2017
Matous Mrovec, Thomas Hammerschmidt, Yi-Shen Lin, Vaclav Vitek, Ralf Drautz
Validation and uncertainty assessment of bond-order potentials for transition metals
TMS Annual Meeting, San Diego, USA - 28.02.2017
Thomas Hammerschmidt, Arthur Bialon, Jörg Koßmann, Ralf Drautz
Structural stability of L12 and TCP phases in Co-based superalloys
TMS Annual Meeting, San Diego, USA - 28.02.2017
Thomas Hammerschmidt, Arthur Bialon, Jörg Koßmann, Ralf Drautz
Structural Stability of L1 2 and TCP Phases in Co-based Superalloys invited
TMS Spring Meeting, San Diego, California, USA - 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 - 13.10.2016
Thomas Hammerschmidt, Arthur Bialon, Ralf Drautz
Three-parameter crystal-structure prediction for sp-d valent compounds
8th International Conference on Multiscale Materials Modeling, Dijon, France - 05.10.2016
Martin Staadt, Ning Wang, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
From density functional theory to magnetic potentials and phase transformation kinetics
ADIS 2016, Tegernsee, Germany - 04.10.2016
Ning Wang, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
Spin dynamics with magnetic bond-order potentials
ADIS 2016, Tegernsee, 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 - 20.09.2016
Thomas Hammerschmidt, Hamid Hajiyani, Ulrich Preiss, Sara Borhani-Haghighi, et al.
Spatially resolved modeling and characterization of (de-)intercalation in Li-ion battery materials
Final Colloquium Priority Programme 1473, Bayreuth, Germany - 12.09.2016
Thomas Hammerschmidt, Jörg Koßmann, Christopher Zenk, Steffen Neumeier, et al.
The role of local chemical composition for TCP phase precipitation in Ni-base and Co-base superalloys
Superalloys 2016, Seven Springs, USA - 27.06.2016
Jan Jenke, Alvin Ladines, Thomas Hammerschmidt, David Pettifor, Ralf Drautz
Tight-binding parameterizations across the periodic table
Computational Materials Science Workshop, Domburg, The Netherlands - 27.06.2016
Ning Wang, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
Spin dynamics with magnetic bond-order potentials
Computational Materials Science Workshop, Domburg, The Netherlands - 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 - 30.05.2016
Ning Wang, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
Spin dynamics with analytic 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 - 02.05.2016
Thomas Hammerschmidt
Robust crystal-structure prediction with structure maps
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 - 08.03.2016
Jan Jenke, Alvin Ladines, Thomas Hammerschmidt, David Pettifor, Ralf Drautz
Tight-binding parameterizations across the periodic table
DPG Spring Meeting, Regensburg, Germany - 08.03.2016
Thomas Hammerschmidt
Robust crystal-structure prediction with structure maps invited
DPG Spring Meeting, Regensburg, Germany - 08.03.2016
Ning Wang, Thomas Hammerschmidt, Ralf Drautz
Wurtzite to rocksalt phase transitions in binary compounds
DPG Spring Meeting, Regensburg, 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 - 09.12.2015
Thomas Hammerschmidt
Robust crystal structure with structure maps invited
Friedrich-Schiller Universität, Jena, Germany - 30.11.2015
Thomas Hammerschmidt
Descriptors for the structural stability of sp-d valent compounds invited
CECAM Workshop Big Data of Materials Science, Lausanne, Switzerland - 12.10.2015
Jan Jenke, Alvin Ladines, Thomas Hammerschmidt, David Pettifor, Ralf Drautz
Tight-binding model for sp- and sd-valent dimers
Development of Next Generation Accurate Approximate DFT/B Methods, Bremen, Germany - 28.09.2015
Thomas Hammerschmidt, Jörg Koßmann, Alvin Ladines, Ralf Drautz
Modelling topologically close-packed phases in superalloys and steels
Intermetallics 2015, Bad Staffelstein, Germany - 07.09.2015
Thomas Hammerschmidt, Arthur Bialon, Ralf Drautz
Robust crystal-structure prediction with structure maps
PSI-k 2015, San Sebastian, Spain - 16.07.2015
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Comparing Co-based and Ni-based superalloys with density-functional theory invited
Departmental Lunch Colloquium of the Department of Materials Science and Engineering, Delft University of Technology, Delft, The Netherlands - 23.06.2015
Thomas Hammerschmidt, Jörg Koßmann, Ralf Drautz
Topologically close-packed phases in Co-based superalloys invited
International Workshop on Advanced Co-based Superalloys, National Institute of Standards and Technology, Gaithersburg, USA - 25.03.2015
Carlos Teijeiro Barjas, Thomas Hammerschmidt, Ralf Drautz, Godehard Sutmann
Parallel bond order potentials for materials science simulations
4th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering (PARENG 2015), Dubrovnik, Croatia - 17.03.2015
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Structure map for crystal-structure prediction of sp-d valent compounds
DPG Spring Meeting 2015, Berlin, Germany - 16.03.2015
Jan-Michael Albina, Anika Marusczyk, Thomas Hammerschmidt, Ralf Drautz
Modeling the structural stability during delithiation in Li-Mn-Ni oxides from first-principles
DPG Spring Meeting 2015, Berlin, Germany - 20.01.2015
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Bond-order potential for Fe-Nb
Computational Materials Science on Complex Energy Landscapes, Kirchdorf, Austria - 04.11.2014
Thomas Hammerschmidt, Bernhard Seiser, Alvin Ladines, Miroslav Čák, et al.
Modelling topologically close-packed phases in superalloys and steels invited
International Workshop on Advanced Materials Science, Halong, Vietnam - 27.10.2014
Sebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
Analytic bond order potentials for Fe and Fe-C: application to screw dislocations
Ab-initio description of iron and steel (ADIS): Multiple Impacts of Magnetism, Tegernsee, Germany - 13.09.2014
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Modelling of phase stability with density functional theory
Modelling and Simulation of Superalloys, Ruhr-Universität Bochum, Germany - 07.09.2014
Mauro Palumbo, Jörg Koßmann, Gabriele Cacciamani, Suzana Fries, Thomas Hammerschmidt
A systematic DFT-based analysis of binary phase diagrams in the Bragg-Williams approximation
TOFA 2014, Brno, Czech Republik - 04.09.2014
Thomas Hammerschmidt
Phase stability and elasticity from first-principles invited
Hero-M/ICAMS Workshop, Weeze, Germany - 28.07.2014
Jörg Koßmann, Mauro Palumbo, Thomas Hammerschmidt, Ralf Drautz, Suzana Fries
First-principles-based calculations of Al-base phase diagrams
5th Sino-German Symposium, Bochum, Germany - 08.07.2014
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
Atomistic modelling of cathode materials for Li-ion batteries
ICAMS Advanced Discussions 2014, Bochum, Germany - 26.06.2014
Thomas Hammerschmidt, Jörg Koßmann, Arthur Bialon, Mauro Palumbo, et al.
From high-throughput DFT calculations to thermodynamic functions invited
1st International Workshop on Software Solutions for ICME, Rolduc, The Netherlands - 02.04.2014
Jörg Koßmann, Thomas Hammerschmidt, Sascha Maisel, Stefan Müller, Ralf Drautz
Sublattice solubility of transition metals in L12 phases in Co-based superalloys
DPG Spring Meeting 2014, Dresden, Germany - 31.03.2014
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
C, N and H binding energies in Fe2Nb Laves phases
DPG Spring Meeting 2014, Dresden, Germany - 31.03.2014
Thomas Hammerschmidt, Sebastian Schreiber, Bernhard Seiser, Michael Ford, et al.
Efficient implementation of analytic bond-order potentials
DPG Spring Meeting 2014, Dresden, Germany - 31.03.2014
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Influence of magnetism on the stability of binary transition-metal compounds
DPG Spring Meeting 2014, Dresden, Germany - 31.03.2014
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Three-dimensional structure maps for sp-d-bonded systems
DPG Spring Meeting 2014, Dresden, Germany - 31.03.2014
Sebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
Analytic bond-order potentials for Fe and Fe-C
DPG Spring Meeting 2014, Dresden, Germany - 31.03.2013
Thomas Hammerschmidt, Sebastian Schreiber, Bernhard Seiser, Michael Ford, et al.
Efficient implementation of analytic bond-order potentials
DPG Spring Meeting 2014, Dresden - 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 - 19.02.2014
Sebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
Analytic bond-order potentials for Fe and Fe-C
TMS Annual Meeting and Exhibition, San Diego, USA - 17.02.2014
Suzana Fries, Mauro Palumbo, Abed Breidi, Jörg Koßmann, et al.
A many fold way to model the thermodynamics of Co-Al-W invited
TMS Annual Meeting and Exhibition, San Diego, USA - 17.02.2014
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, David Pettifor, Ralf Drautz
Analytic bond-order potentials for dynamical simulations
TMS Annual Meeting and Exhibition, San Diego, USA - 17.02.2014
Jörg Koßmann, Ralf Drautz, Thomas Hammerschmidt
Stability of TCP phases in Co-based superalloys: comparison of ab initio results with structure maps
TMS Annual Meeting and Exhibition, San Diego, USA - 10.12.2013
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Sublattice solubility in Co-based superalloys: dealing with disorder in atomistic calculations
4th Interaction Week of SFB/TR 103, Bochum, Germany - 11.11.2013
Jörg Koßmann, Abed Breidi, Suzana Fries, Thomas Hammerschmidt, Ralf Drautz
Dealing with disorder in periodic ab initio calculations
ICAMS Advanced Discussions, Bochum, Germany - 11.11.2013
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
Mechanical properties of solid solution oxides and phosphates
ICAMS Advanced Discussions, Bochum, Germany - 04.11.2013
Thomas Hammerschmidt
Analytic bond-order potentials for modelling interfaces between complex intermetallic phases
Materials Day 2013, Ruhr-Universität Bochum, Bochum, Germany - 27.09.2013
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Stability of tcp phases in Co-based superalloys
49th Symposium on Theoretical Chemistry 2013, Erlangen, Germany - 12.09.2013
Thomas Hammerschmidt, Jörg Koßmann, Ralf Drautz
Topologically close-packed phases in superalloys
EUROMAT 2013, Sevilla, Spain - 12.09.2013
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
High-throughput ab-initio screening of binary 3d transition-metal solid-solutions in olivine phosphates for Li-ion battery cathodes
EUROMAT 2013, Sevilla, Spain - 08.09.2013
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Effect of C impurities on the structural stability of TCP phases in the Fe-Nb system
EUROMAT 2013, Sevilla, Spain - 25.07.2013
Thomas Hammerschmidt
Ab-initio calculations - Basics and application in materials science invited
Joint Summer School SFB/Transregio 103 & Gradkol 1229, Pommersfelden, Germany - 23.07.2013
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Stability of tcp phases in Co-based superalloys: results from ab intio and empirical structure maps
International workshop on advanced cobalt-base superalloys, Erlangen, Germany - 10.06.2013
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Structural stability of TCP phases in the Fe-refractory element systems
MPIE-CMD Workshop, Balk, The Netherlands - 04.06.2013
Thomas Hammerschmidt, Miroslav Čák, Ralf Drautz
Atomistic modelling of refractory metals with analytic bond-order potentials: Application to interfaceenergies between bcc-W and A15-W
Plansee Seminar 2013, Reutte, Austria - 27.05.2013
Jörg Koßmann, Mauro Palumbo, Abed Breidi, Suzana Fries, et al.
A combined DFT and compound energy formalism study of phase stability in the Co-W system
CALPHAD XLII, San Sebastian, Spain - 15.05.2013
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Comparison of Ni- and Co-based superalloys by means of electronic structure and atomic size
3rd Interaction Week of SFB/TR 103, Erlangen, Germany - 07.05.2013
Efim Borukhovich, Nega Alemayehu, Hamid Hajiyani, Oleg Shchyglo, et al.
A DFT informed phase-field model for electrochemical systems
ICAMS² 2013, International Colloquium on Advanced Materials Simulation, Bochum, Germany - 06.05.2013
Thomas Hammerschmidt
Bond-order potentials for large-scale atomistic simulations
ICAMS² 2013, International Colloquium on Advanced Materials Simulation, Bochum, Germany - 13.03.2013
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Stability of tcp phases in Co-based superalloys: comparison of ab initio results with structure maps
DPG Spring Meeting 2013, Regensburg, Germany - 12.03.2013
Thomas Hammerschmidt, Ralf Drautz
Stability analysis of complex phases in transition-metal alloys with analytic bond-order potentials
DPG Spring Meeting 2013 Regensburg, Germany - 12.03.2013
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Polyhedron-based structure maps for pd-bonded systems
DPG Spring Meeting 2013, Regensburg, Germany - 10.03.2013
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Structural stability of tcp phases in the Fe-Nb system
DPG Spring Meeting 2013, Regensburg, Germany - 04.03.2013
Thomas Hammerschmidt, Bernhard Seiser, Arthur Bialon, David Pettifor
Topologically close-packed phases in transition-metal alloys - Assessing an empirical structure map with high-throughput ab initio calculations invited
TMS 2013, San Antonio, USA - 04.03.2013
David Pettifor, Jan Gehrmann, Bernhard Seiser, Matous Mrovec, et al.
Development of reduced tight-binding and bond-order potential models for Si-N nanocomposite coatings invited
Alex Zunger Hume Rothery Award Symposium, TMS, San Antonio, USA - 22.02.2013
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Comparison of Ni- and Co-based superalloys by means of electronic structure and atomic size
Workshop on Theoretical Chemistry, Mariapfarr, Austria - 20.11.2012
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David Pettifor
From density-functional theory to analytic bond-order potentials: application to topologically close-packed phases invited
Academy of Sciences of the Czech Republic, Institute of Physics of Materials, Brno, Czech Republic - 20.11.2012
Sebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
Bond-order potentials for Fe and Fe-C and its application to dislocations
Materials Defects 2012 - Seminar Series talk, Institute for Pure and Applied Mathematics, UCLA, Los Angeles, USA - 09.11.2012
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Bond-order potential for the simulation of complex phases in steel: the case of the Fe-Nb system
Materials Day 2012, Ruhr-Universität Bochum - 19.10.2012
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David Pettifor
Structural stability and interfaces of topologically close-packed phases in transition metals
MMM 2012 - 6th International Conference on Multiscale Materials Modeling, Biopolis, Singapore - 25.09.2012
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
Improving the performance of Li-ion batteries by LiMyN(1-y)PO4 solid solution: high-throughput calculation
MSE 2012, Darmstadt, Germany - 10.09.2012
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David Pettifor
Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structure
Superalloys 2012, Champion, USA - 09.09.2012
Suzana Fries, Mauro Palumbo, Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Mapping TCP multiphase stability by coupling first-priciples energetics to Gibbs thermodynamics
The 14th International IUPAC Conference on High Temperature Materials Chemistry, University of Science and Technology, Bejing, China - 05.09.2012
Thomas Hammerschmidt
Ab-initio calculations - basics and application to battery materials invited
Summer School of the DFG Priority Programme SPP 1473, WeNDeLIB, Romrod/Alsfeld, Germany - 20.08.2012
Sebastian Schreiber, Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
BOPfox interface for the openKIM project
KIM Content Carnival, Aachen, Germany - 05.08.2012
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
Improving the performance of Li-ion batteries by LiMyN(1-y)PO4 solid solution
Density Functional Theory and Beyond with Numeric Atom-Centered Orbitals, Berlin, Germany - 27.06.2012
Mauro Palumbo, Suzana Fries, Thomas Hammerschmidt, Fritz Körmann, Tilmann Hickel
SAPIENS thermophysical database for pure elements: DFT and experiments
18th Symposium on Thermophysical Properties, Boulder, USA - 07.06.2012
Mauro Palumbo, Fritz Körmann, Tilmann Hickel, Thomas Hammerschmidt, et al.
Progress on SAPIENS thermophysical database for unaries
CALPHAD XLI 2012, Berkeley, USA - 30.04.2012
Sebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
Bond-order potential simulations of dislocations: implementation of stress-tensor calculation
Ab-initio description of iron and steel: thermodynamics and kinetics. International scientific seminar at Ringberg Castle, Tegernsee, Germany - 26.04.2012
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Boron in iron and steel: insights from density-functional theory calculations
ICAMS Advanced Discussions, Bochum, Germany - 29.03.2012
Thomas Hammerschmidt, Miroslav Čák, Jutta Rogal, Ralf Drautz
Atomistic modelling of interfaces between cubic phases and complex phases in refractory metals
DPG Spring Meeting 2012, Berlin, Germany - 28.03.2012
Miroslav Čák, Thomas Hammerschmidt, Ralf Drautz
Analytic bond-order potentials for bcc-transition metals
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 - 27.03.2012
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Point-defect interactions of boron in α-Fe
DPG Spring Meeting 2012, Berlin, Germany - 13.03.2012
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
High-throughput ab initio calculations of topologically close-packed phases in transition-metal alloys
TMS 2012 Annual Meeting and Exhibition, Orlando, Florida, USA - 08.03.2012
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David Pettifor
From the electronic structure to large-scale atomistic simulations with bond-order potentials: application to topologically close-packed phases in refractory metals invited
Chimie Métallurgique des Terres Rares, Institut de Chimie et des Matériaux Paris-Est, CNRS-Université Paris, France - 22.02.2012
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
Electrochemical properties of LiFePO4 : ab-initio approach
Materials with new design for improved lithium-ion batteries (WeNDeLIB), Bonn, Germany - 26.01.2012
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Ab-initio study of B in alpha-iron: diffusion barriers and interaction with point defects
1stAustrian-German Workshop on Computational Materials Design, Kramsach, Austria - 26.01.2012
Thomas Hammerschmidt
Structure of interfaces between cubic phases and complex phases in refractory metals
1st Austrian-German Workshop on Computational Materials Design Kramsach, Austria - 23.01.2012
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
Modelling the intercalation of FePO4 for application in Li-ion battery
1st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria - 23.01.2012
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Density functional theory investigation of the structural stability of topologically close-packed phases in the Fe-Nb system
1st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria - 23.01.2012
Sebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
Bond-order potential simulations of dislocations: implementation of stress-tensor calculation
1st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria - 07.01.2012
Thomas Hammerschmidt, Miroslav Čák, Ralf Drautz
Taking electronic-structure simulation to microscopic length scales with analytic bond-order potentials invited
International Symposium on Plasticity and its Current Applications, San Juan, Puerto Rico - 12.09.2011
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David Pettifor
From the electronic structure to large-scale atomistic simulations with bond-order potentials - application to topologically close-packed phases in refractory metals
EUROMAT 2011 - European Congress on Advanced Materials and Processes, Montpellier, France - 27.07.2011
Jutta Rogal, Thomas Hammerschmidt, Georg Madsen, Ralf Drautz, et al.
Atomistic modelling of complex alloys
MTU, München, Germany - 21.07.2011
Miroslav Čák, Thomas Schablitzki, Reza Darvishi Kamachali, Thomas Hammerschmidt, et al.
Vacancies from atomistic to mesoscale
ICAMS Scientific Retreat, Akademie Biggesee, Attendorn, Germany - 11.07.2011
Arthur Bialon, Thomas Hammerschmidt, Aleksey Kolmogorov, Ralf Drautz
Boron in ferrite: a DFT study of phase stability of binaries and boron-defect interaction invited
Mechanics Colloquium, Bergische Universität Wuppertal, Wuppertal, Germany - 06.07.2011
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Boron-defect interactions in alpha-iron
MPIE-Workshop, Akademie Biggesee, Attendorn, Germany - 06.07.2011
Thomas Hammerschmidt
Bond-order potentials for refractory metals
MPIE-Workshop, Akademie Biggesee, Attendorn, Germany - 24.05.2011
Thomas Hammerschmidt, Ralf Drautz, Bernhard Seiser, Aleksey Kolmogorov, David Pettifor
Modelling TCP phase formation in Ni-based superalloys invited
CECAM Workshop Materials Informatics: Tools for Design and Discovery, CECAM-HQ, EPFL Lausanne, Switzerland - 23.05.2011
Jean Crivello, Jean Joubert, Mauro Palumbo, Thomas Hammerschmidt, Suzana Fries
Calculating heat of formation using DFT: Some guidelines for the study of TCP phases
XL CALPHAD, Computer Coupling of Phase Diagrams and Thermochemistry, Rio de Janeiro, Brazil - 02.05.2011
Arthur Bialon, Elisaveta Hristova, Sankari Sampath, Arshad Tahir, et al.
Alloying with light elements
Materials Design in Chemical Compound Space Workshop, IPAM, Institute for Pure and Applied Mathematics, UCLA, Los Angeles, USA - 19.04.2011
Arthur Bialon, Thomas Hammerschmidt, Aleksey Kolmogorov, Ralf Drautz
DFT study of the iron-boron system: phases stability of binaries and boron-defect interaction in ferrite
CCS2011 Seminar Series Talk, Institute for Pure and Applied Mathematics, Los Angeles, USA - 16.03.2011
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David Pettifor
Atomistic modelling of interfaces between cubic phases and topologically close-packed phases in refractory metals
DPG Spring Meeting 2011, Dresden, Germany - 16.03.2011
Miroslav Čák, Thomas Hammerschmidt, Ralf Drautz
Bond-order potentials for the bcc transition metals niobium and tungsten
DPG Spring Meeting 2011, Dresden, Germany - 15.03.2011
Thomas Hammerschmidt, Arthur Bialon, Mauro Palumbo, Suzana Fries, Ralf Drautz
Phase diagrams from ab-initio calculations: Re-W and Fe-B
DPG Spring Meeting 2011, Dresden, Germany - 10.03.2011
Arthur Bialon, Thomas Hammerschmidt, Suzana Fries, Mauro Palumbo
Stability and synthesis of newly predicted Fe-B phases
ICAMS Advanced Discussion, Bochum, Germany - 10.03.2011
Thomas Hammerschmidt, Rebecca Janisch
Light elements and deformation mechanisms
ICAMS Advanced Discussions, Bochum, Germany - 21.02.2011
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
Atomistic modelling of complex phases in refractory alloys
TMS Annual Meeting 2011, San Diego, California, USA - 30.11.2010
Demetra Psiachos, Thomas Hammerschmidt, Ralf Drautz
Modification of mechanical properties of alpha-iron by hydrogen
Materials Research Society (MRS) Fall Meeting 2010, Boston, USA - 23.11.2010
Thomas Hammerschmidt
Comparison of high-throughput ab-initio calculations with a new structure map for topologically close-packed phases
Materials Discovery by Scale-Bridging High-Throughput Experimentation and Modelling Workshop,Ruhr-Universität Bochum, Bochum, Germany - 12.11.2010
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
Modelling topologically close-packed phases in Ni-based superalloys
Superalloys Colloquium 2010, Ruhr-Universität Bochum, Germany - 25.10.2010
Miroslav Čák, Thomas Hammerschmidt, Ralf Drautz
Bond-order potentials for bcc transition metals
468. Wilhelm und Else Heraeus-Seminar "Ab initio Description of Iron and Steel: Mechanical properties", Ringberg Castle, Tegernsee, Germany - 07.10.2010
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
Analytic bond-order potentials for modelling topologically close-packed phases in transition metals
Fifth International Conference on Multiscale Materials Modeling (MMM2010), Freiburg, Germany - 29.09.2010
Arthur Bialon, Thomas Hammerschmidt, Suzana Fries, Mauro Palumbo, et al.
DFT and CALPHAD: predictive phase diagrams
ICAMS Scientific Retreat, Attendorn, Germany - 29.09.2010
Thomas Hammerschmidt
DFT and bond-order potentials for metals and alloys
ICAMS Scientific Retreat, Attendorn, Germany - 29.09.2010
Miroslav Čák, Thomas Hammerschmidt, Ralf Drautz
Bond-order potentials for bcc transition metals
ICAMS Scientific Retreat, Attendorn, Germany - 15.09.2010
Thomas Hammerschmidt, Bernhard Seiser, Benoit Mangili, Ralf Drautz, David Pettifor
Modelling the structural stability of topologically close-packed phases
Ψk (Psi-k) Conference 2010, Berlin, Germany - 14.09.2010
Demetra Psiachos, Thomas Hammerschmidt, Ralf Drautz
Ab-initio study of hydrogen interaction with transition metal impurities in alpha-iron
Ψk (Psi-k) 2010, Berlin, Germany - 14.09.2010
Arthur Bialon, Thomas Hammerschmidt, Suzana Fries, Mauro Palumbo, et al.
CALPHAD phase diagrams from DFT calculations
Ψk (Psi-k) Conference 2010, Berlin, Germany - 24.07.2010
Thomas Hammerschmidt, Bernhard Seiser, Benoit Mangili, Ralf Drautz, David Pettifor
Modelling the structural stability of topologically close-packed phases with analytic bond-order potentials invited
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany - 07.06.2010
Thomas Hammerschmidt, Bernhard Seiser, Jutta Rogal, Ralf Drautz, David Pettifor
Modelling topologically close-packed phases in Ni-based superalloys
International Conference on Solid-Solid Phase Transformations, PTM 2010, Avignon, France - 10.06.2010
Demetra Psiachos, Thomas Hammerschmidt, Ralf Drautz
Modification of mechanical properties of alpha-iron by hydrogen
22nd Canadian Materials Science Conference, 2010, Waterloo, Canada - 25.05.2010
Mauro Palumbo, Taichi Abe, Irina Roslyakova, Suzana Fries, et al.
A combined thermodynamic and first-principles approach to predict TCP phase formation, using the Re-W and Re-Ta systems as examples
International Conference on Superalloys and their Applications, Freiburg, Germany - 23.05.2010
Suzana Fries, Mauro Palumbo, Thomas Hammerschmidt, Bo Sundman
The Sapiens project: a call for creating sustainable thermodynamic databases invited
CALPHAD XIXXX, Jeju, South Korea - 23.03.2010
Bernhard Seiser, Thomas Hammerschmidt, Ralf Drautz, David Pettifor
New structure maps for topologically close-packed phases in Ni-based superalloys
DPG Spring Meeting 2010, Regensburg, Germany - 23.03.2010
Thomas Hammerschmidt, Bernhard Seiser, Suzana Fries, Ingo Steinbach, et al.
Entropy stabilisation of topologically close-packed phases in binary transition metal alloys
DPG Spring Meeting 2010, Regensburg, Germany - 22.03.2010
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Ab-initio study of structural stability of Fe-B phases
DPG Spring Meeting 2010, Regensburg, Germany - 18.03.2010
Thomas Hammerschmidt, Ralf Drautz
Extending ab-initio calculations to finite temperatures
ICAMS Advanced Discussion on Current Developments, Bochum, Germany - 17.03.2010
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Structural stability of iron-boron phases
ICAMS Advanced Discussion on Current Developments, Bochum, Germany - 02.02.2010
Ralf Drautz, Bernhard Seiser, Thomas Hammerschmidt, David Pettifor
Challenges in modelling TCP formation in Ni-based superalloys invited
Deutsches Zentrum für Luft- und Raumfahrt, Köln, Germany - 26.01.2010
Thomas Hammerschmidt, Arthur Bialon, Demetra Psiachos, Ralf Drautz
Entropic stabilisation of topologically close-packed phases in binary transition metals
Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria - 19.09.2009
Ralf Drautz, Bernhard Seiser, Thomas Hammerschmidt, David Pettifor
Challenges in modelling TCP formation in Ni-based superalloys invited
Workshop on Materials and Partial Differential Equations, Mathematisches Forschungsinstitut Oberwolfach, Germany - 09.09.2009
Ralf Drautz, Bernhard Seiser, Thomas Hammerschmidt, David Pettifor
Recent progress in analytic bond-order potentials invited
Fifth meeting of the Asian Consortium on Computational Materials Science (ACCMS-5), Hanoi, Vietnam - 13.08.2009
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
DFT-CALPHAD predictions of TCP phase diagram behaviour
Alloys by Design Workshop, University of Cambridge, Cambridge, UK - 25.06.2009
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
DFT results for the structural stability of TCP phases in binary alloys
Alloys by Design - Technical meeting, Department of Materials, University of Oxford, Oxford, UK - 23.03.2009
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
Structural stability of topologically close-packed phases in transition metals
DPG Spring Meeting 2009, Dresden, Germany - 09.03.2009
Thomas Hammerschmidt
Modelling the stability of complex intermetallic phases
Modellierung/Simulation/Berechnung, ICAMS Advanced Discussion, Bochum, Germany - 05.03.2009
Thomas Hammerschmidt
Synergies using ab-initio, CALPHAD and kinetic models for materials development
Computational thermodynamics applied to high-performance alloys, ICAMS Advanced Discussion, Bochum, Germany - 03.11.2008
Thomas Hammerschmidt
Analytic Bond-Order Potentials - Fundamentals and Application to Topologically Close-Packed Phases -
ICAMS, Raum 1102 - 01.02.2008
Thomas Hammerschmidt
Evidence for reduction of the critical nucleus in QD stacks invited
Theory, Modelling and Computational Methods for Semiconductor Materials and Nanostructures, University of Manchester, UK
- BOPfox
Analytical bond-order potential and tight binding program
http://bopfox.de/ - BOPcat
Bond-order potential construction and testing
https://github.com/ICAMS/BOPcat - strucscan
Python-based framework for high-throughput material simulation
https://github.com/ICAMS/strucscan - PACE
Performant implementation of Atomic Cluster Expansion in LAMMPS
https://docs.lammps.org/pair_pace.html - Crystal structure data set
Crystal-structures of binary and ternary sp-d valent compounds
https://doi.org/10.5281/zenodo.6762236
Professional Experience
Since 2008
Research Group Leader at ICAMS, Ruhr University Bochum, Germany
2006-2008
Postdoctoral Research Associate at the Department of Materials, University of Oxford, U.K.
Education
2020. Habilitation, Theoretical Physics, Ruhr-Universität Bochum
2006. PhD, Physics, Fritz-Haber-Institut der Max-Planck-Gesellschaft
2002. Dipl.-Phys., Physics, TU München