Group Coordinator
PD Dr. habil. Thomas Hammerschmidt
Research Group LeaderGroup: Atomistic Simulation of Structural and Phase Stability
Department of Atomistic Modelling and SimulationRuhr-Universität Bochum
IC 02-571
Universitätsstr. 150
44801 Bochum
Tel. +49 234 32 29375
Email: Thomas Hammerschmidt
Research Interests:
Atomistic modelling of light elements in steel
Large-scale atomistic simulations
Analytic bond-order potentials
Density functional theory
- S. J. J. 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, American Physical Society (APS),, 106, 075201, (2022)
- T. Hammerschmidt, J. Rogal, E. Bitzek, R. Drautz.
Atomic-scale modeling of superalloys, Nickel Base Single Crystals Across Length Scales, Elsevier, 341-360, (2021)
- 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. N. C. Ladines, T. Hammerschmidt, D. G. Pettifor et al.
Tight-binding bond parameters for dimers across the periodic table from density-functional theory, Physical Review Materials, 5, 023801, (2021)
- S. D. P. 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)
- A. Stamminger, B. Ziebarth, M. Mrovec, T. Hammerschmidt et al.
Fast diffusion mechanism in Li4P2S6 via a concerted process of interstitial Li ions, RSC Advances, 10, 10715-10722, (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. N. C. 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. Šlapáková, A. Zendegani, C. Liebscher, T. Hickel et al.
Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2, Acta Materialia, Elsevier Ltd., 183, 362-376, (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. G. Fries, T. Hammerschmidt et al.
Thermodynamic modelling of the Ni–Zr system, Intermetallics, 116, 106640, (2020)
- 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)
- 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)
- 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 et al.
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)
- 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)
- P. Wang, J. Koßmann, U. R. Kattner, M. Palumbo et al.
Thermodynamic assessment of the Co-Ta system, Calphad, 64, 205-212, (2019)
- T. Hammerschmidt, B. Seiser, M. Ford, A. N. C. 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 et al.
Transferability of interatomic potentials for molybdenum and silicon, Modelling and Simulation in Materials Science and Engineering, 27, 025007, (2019)
- J. Jenke, A. P. 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 et al.
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. N. C. 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, TMS (The Minerals, Metals and Materials Society), 89-96, (2016)
- O. Shchyglo, T. Hammerschmidt, M. Čák, R. Drautz et al.
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. N. C. 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 et al.
Complexity analysis of simulations with analytic bond-order potentials, Modelling and Simulation in Materials Science and Engineering, 24, 025008, (2016)
- R. Drautz, T. Hammerschmidt, M. Čák, D. G. Pettifor.
Bond-order potentials: Derivation and parameterization for refractory elements, Modelling and Simulation in Materials Science and Engineering, 23, 074004, (2015)
- J. Koßmann, T. Hammerschmidt, S. Maisel, S. Müller et al.
Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L12-Co3Al, Intermetallics, 64, 44-50, (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)
- 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, Civil-Comp Press, Stirlingshire, UK, (2015)
- A. N. C. Ladines, T. Hammerschmidt, R. Drautz.
Structural stability of Fe-based topologically close-packed phases, Intermetallics, 59, 59-67, (2015)
- M. Čák, T. Hammerschmidt, J. Rogal, V. Vitek et al.
Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W, Journal of Physics: Condensed Matter, 26, 195501, (2014)
- M. Ford, R. Drautz, T. Hammerschmidt, D. G. Pettifor.
Convergence of an analytic bond-order potential for collinear magnetism in Fe, Modelling and Simulation in Materials Science and Engineering, 22, 034005, (2014)
- T. Hammerschmidt, I.A. Abrikosov, D. Alfe, S. G. Fries et al.
Including the effects of pressure and stress in thermodynamic functions, Physica Status Solidi B, 251, 81-96, (2014)
- M. Palumbo, S. G. 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, A. Bialon, D. G. 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. R. 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. R. 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 et al.
Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structure, Superalloys 2012, TMS (The Minerals, Metals and Materials Society), 135-142, (2012)
- B. Seiser, T. Hammerschmidt, R. Drautz, D. G. 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)
- 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 et al.
Theory of structural trends within 4d and 5d transition metal topologically close-packed phases, Physical Review B, 83, 224116, (2011)
- 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)
- K. A. Fichthorn, Y. Tiwary, T. Hammerschmidt, P. Kratzer et al.
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, InTech, Rijeka, Croatia, 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)
- 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)
- 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)
- Y. Chen, T. Hammerschmidt, D. G. Pettifor, J.-X. Shang et al.
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, John von Neumann Institute for Computing, Jülich, 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, The Metals, Minerals and Materials Society, Warrendale, 847-853, (2008)
- 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), Springer Berlin, 73-74, (2007)
- T. Hammerschmidt, M. A. Migliorato, D. Powell, A. G. Cullis et al.
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)
- M. A. Migliorato, D. Powell, A. G. Cullis, T. Hammerschmidt et al.
Composition and strain dependence of the piezoelectric coefficients in InxGa1-xAs alloys, Physical Review B, 74, 245332, (2006)
- 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)
- 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), American Institute of Physics, 601-602, (2005)
- T. Hammerschmidt, A. Kersch, P. Vogl.
Embedded atom simulations of Titanium systems with grain boundaries, Physical Review B, 71, 205409, (2005)
- 09.07.2020Machine-learning material properties with domain knowledge of the interatomic bondThomas Hammerschmidt
- 24.02.2020Thermodynamic modelling of precipitates of topologically close-packed phasesThomas Hammerschmidt
- 12.12.2019Data management for atomistic simulations: design and case studiesYury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
- 09.12.2019Data management for atomistic simulations: design and case studiesYury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
- 31.10.2019Data-driven approach for the validation of interatomic potentialsYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
- 28.10.2019Data-driven approach for the validation of interatomic potentialsYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
- 30.09.2019Electronic structure based descriptors of local atomic environmentsThomas Hammerschmidt
- 15.07.2019Electronic-structure based exploration of materials spaceThomas Hammerschmidt
- 27.06.2019Prediction of structural stability: from structure maps to machine learningThomas Hammerschmidt
- 17.06.2019From the electronic structure to materials designThomas Hammerschmidt
- 16.05.2019Machine-learning material properties with electronic-structure based descriptorsThomas Hammerschmidt
- 09.05.2019Electronic structure based descriptors of local atomic environmentsThomas Hammerschmidt
- 10.10.2018Analytic bond-order potentials: From downfolding DFT eigenspectra to large-scale atomistic simulationsThomas Hammerschmidt
- 03.09.2018Navigating chemical compound space with structure mapsThomas Hammerschmidt, Bernhard Seiser, Arthur Bialon, Jörg Koßmann, David G. Pettifor CBE FRS, Ralf Drautz
- 11.07.2018Prediction of structural stability with structure mapsThomas Hammerschmidt, Bernhard Seiser, Arthur Bialon, Jörg Koßmann, Jan Jenke, Aparna Puchakayala Appaiah Subramanyam, Yury Lysogorskiy, David G. Pettifor CBE FRS, Ralf Drautz
- 04.07.2018Parameterisation and transferability of analytic bond-order potentialsThomas Hammerschmidt, Miroslav Čák, Jan Jenke, Alvin Noe Collado Ladines, Yury Lysogorskiy, Aparna Puchakayala Appaiah Subramanyam, Ning Wang, Ralf Drautz
- 17.10.2017Three parameter crystal-structure prediction for sp-d valent compoundsThomas Hammerschmidt
- 12.09.2017Prediction of alloying windows and alloying routes with a 3D structure mapThomas Hammerschmidt
- 28.02.2017Structural Stability of L1 2 and TCP Phases in Co-based SuperalloysThomas Hammerschmidt, Arthur Bialon, Jörg Koßmann, Ralf Drautz
- 08.03.2016Robust crystal-structure prediction with structure mapsThomas Hammerschmidt
- 09.12.2015Robust crystal structure with structure mapsThomas Hammerschmidt
- 30.11.2015Descriptors for the structural stability of sp-d valent compoundsThomas Hammerschmidt
- 16.07.2015Comparing Co-based and Ni-based superalloys with density-functional theoryJörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
- 23.06.2015Topologically close-packed phases in Co-based superalloysThomas Hammerschmidt, Jörg Koßmann, Ralf Drautz
- 04.11.2014Modelling topologically close-packed phases in superalloys and steelsThomas Hammerschmidt, Bernhard Seiser, Alvin Noe Collado Ladines, Miroslav Čák, David G. Pettifor CBE FRS, Ralf Drautz
- 04.09.2014Phase stability and elasticity from first-principlesThomas Hammerschmidt
- 26.06.2014From high-throughput DFT calculations to thermodynamic functionsThomas Hammerschmidt, Jörg Koßmann, Arthur Bialon, Mauro Palumbo, Suzana G. Fries, Ralf Drautz
- 17.02.2014A many fold way to model the thermodynamics of Co-Al-WSuzana G. Fries, Mauro Palumbo, Abed Al Hasan Breidi, Jörg Koßmann, Thomas Hammerschmidt, Steffen Neumeier, Mathias Göken
- 25.07.2013Ab-initio calculations - Basics and application in materials scienceThomas Hammerschmidt
- 04.03.2013Topologically close-packed phases in transition-metal alloys - Assessing an empirical structure map with high-throughput ab initio calculationsThomas Hammerschmidt, Bernhard Seiser, Arthur Bialon, David G. Pettifor CBE FRS
- 04.03.2013Development of reduced tight-binding and bond-order potential models for Si-N nanocomposite coatingsDavid G. Pettifor CBE FRS, Jan Gehrmann, Bernhard Seiser, Matous Mrovec, Christian Elsässer, Bernd Meyer, Aleksey Kolmogorov, Thomas Hammerschmidt, Ralf Drautz
- 20.11.2012From density-functional theory to analytic bond-order potentials: application to topologically close-packed phasesThomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David G. Pettifor CBE FRS
- 05.09.2012Ab-initio calculations - basics and application to battery materialsThomas Hammerschmidt
- 08.03.2012From the electronic structure to large-scale atomistic simulations with bond-order potentials: application to topologically close-packed phases in refractory metalsThomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David G. Pettifor CBE FRS
- 07.01.2012Taking electronic-structure simulation to microscopic length scales with analytic bond-order potentialsThomas Hammerschmidt, Miroslav Čák, Ralf Drautz
- 11.07.2011Boron in ferrite: a DFT study of phase stability of binaries and boron-defect interactionArthur Bialon, Thomas Hammerschmidt, Aleksey Kolmogorov, Ralf Drautz
- 24.05.2011Modelling TCP phase formation in Ni-based superalloysThomas Hammerschmidt, Ralf Drautz, Bernhard Seiser, Aleksey Kolmogorov, David G. Pettifor CBE FRS
- 24.07.2010Modelling the structural stability of topologically close-packed phases with analytic bond-order potentialsThomas Hammerschmidt, Bernhard Seiser, Benoit Mangili, Ralf Drautz, David G. Pettifor CBE FRS
- 23.05.2010The Sapiens project: a call for creating sustainable thermodynamic databasesSuzana G. Fries, Mauro Palumbo, Thomas Hammerschmidt, Bo Sundman
- 02.02.2010Challenges in modelling TCP formation in Ni-based superalloysRalf Drautz, Bernhard Seiser, Thomas Hammerschmidt, David G. Pettifor CBE FRS
- 19.09.2009Challenges in modelling TCP formation in Ni-based superalloysRalf Drautz, Bernhard Seiser, Thomas Hammerschmidt, David G. Pettifor CBE FRS
- 09.09.2009Recent progress in analytic bond-order potentialsRalf Drautz, Bernhard Seiser, Thomas Hammerschmidt, David G. Pettifor CBE FRS
- 01.02.2008Evidence for reduction of the critical nucleus in QD stacksThomas Hammerschmidt
- 10.06.2020Data management for interatomic potentials validation and developmentYury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
- 31.01.2020Predicting structural stability with data mining and machine learningThomas Hammerschmidt, Aparna Puchakayala Appaiah Subramanyam, Jan Jenke, Arthur Bialon, Alvin Noe Collado Ladines, Jörg Koßmann, Yury Lysogorskiy, Ralf Drautz
- 21.05.2019Data-driven approach for the validation of interatomic potentialsYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
- 01.04.2019Validation and transferability of interatomic potentialsYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
- 01.03.2019Data management and high-throughput workflows for atomistic simulationsYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
- 12.11.2018Data-driven methods in materials modelingYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
- 18.09.2018Using Hamiltonian Monte Carlo and machine learning to speed up sampling: Application to classical spin systemsNing Wang, Yury Lysogorskiy, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
- 12.09.2018Atomistic modeling of segregation of alloying elements to twin boundaries in Ni3Al,(Ni,Co)3Al and Co3(Al,W)Aparna Puchakayala Appaiah Subramanyam, Thomas Hammerschmidt, Ralf Drautz
- 06.09.2018Ab inito study of planar defects in Ni and Co base superalloysAparna Puchakayala Appaiah Subramanyam, Thomas Hammerschmidt, Ralf Drautz
- 27.06.2018Atomistic modelling of the structure and functional properties of technological materialsThomas Hammerschmidt, Miroslav Čák, Jan Jenke, Alvin Noe Collado Ladines, Yury Lysogorskiy, Aparna Puchakayala Appaiah Subramanyam, Ning Wang, Ralf Drautz
- 25.06.2018Construction of structure and chemistry descriptors for machine-learning material propertiesJan Jenke, Aparna Puchakayala Appaiah Subramanyam, Yury Lysogorskiy, Ning Wang, Thomas Hammerschmidt, Ralf Drautz
- 25.06.2018Development of analytic bond-order potentialsAparna Puchakayala Appaiah Subramanyam, Jan Jenke, Miroslav Čák, Ning Wang, Alvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 25.06.2018The effect of spin fluctuations and atomic vibrations on the magnetic phase transition and the dynamical stability of iron at finite temperaturesNing Wang, Thomas Hammerschmidt, Ralf Drautz
- 15.03.2018Systematic development of analytic bond-order potentials for W, Re and OsAparna Puchakayala Appaiah Subramanyam, Jan Jenke, Alvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 15.03.2018Data-driven assessment of the transferability of effective interatomic potentialsYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
- 15.05.2018Data-driven approach to accelerate the development of bond-order-potentialsJan Jenke, Aparna Puchakayala Appaiah Subramanyam, Alvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 12.03.2018Numerical simulation of spin fluctuations in materials science: Magnetic bond-order potentials and hybrid Monte CarloNing Wang, Thomas Hammerschmidt, Ralf Drautz
- 05.10.2017Ab-initio study of C and N point defects in Fe2Nb C14 Laves phaseAlvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 03.10.2017Impact of magnetism on the stability of topologically close-packed (TCP) phases in Fe-Nb alloysAli Zendegani, Michaela Šlapáková, Christian Leinebach, Frank Stein, Alvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz, Fritz Körmann, Tilmann Hickel, Jörg Neugebauer
- 22.09.2017Planar defects in Ni and Co base superalloysAparna Puchakayala Appaiah Subramanyam, Thomas Hammerschmidt, Ralf Drautz
- 20.09.2017Construction, assessment and testing of bond-order potential for Fe-NbAlvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 04.09.2017Materials data infrastructure for potential validation and data analysisYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
- 04.09.2017Sampling of the magnetic and structural phase transition in iron using BOPsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
- 13.06.2017Thermodynamic modeling of the Ni-Zr systemAsmita Jana, Suzana G. Fries, Thomas Hammerschmidt, Hari K. C. Kumar
- 09.05.2017High-performance computing with analytic bond-order potentialsThomas Hammerschmidt, Alvin Noe Collado Ladines, Sebastian Schreiber, Jan Jenke, Ning Wang, Miroslav Čák, Carlos Teijeiro Barjas, Godehard Sutmann, Ralf Drautz
- 31.03.2017Modelling TCP and L12 phase stability in multi-component alloys with structure mapsThomas Hammerschmidt, Arthur Bialon, Jörg Koßmann, Ralf Drautz
- 21.03.2017Comparing interatomic potentials for Si and MoYury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
- 20.03.2017Sampling of the magnetic structure in bcc and fcc iron using bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
- 20.03.2017Ab intio study of planar defects in Ni and Co base superalloysAparna Puchakayala Appaiah Subramanyam, Thomas Hammerschmidt, Ralf Drautz
- 01.03.2017Validation and uncertainty assessment of bond-order potentials for transition metalsMatous Mrovec, Thomas Hammerschmidt, Yi-Shen Lin, Vaclav Vitek, Ralf Drautz
- 28.02.2017Structural stability of L12 and TCP phases in Co-based superalloysThomas Hammerschmidt, Arthur Bialon, Jörg Koßmann, Ralf Drautz
- 25.10.2016Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
- 13.10.2016Three-parameter crystal-structure prediction for sp-d valent compoundsThomas Hammerschmidt, Arthur Bialon, Ralf Drautz
- 05.10.2016From density functional theory to magnetic potentials and phase transformation kineticsMartin Staadt, Ning Wang, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
- 04.10.2016Spin dynamics with magnetic bond-order potentialsNing Wang, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
- 03.10.2016Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
- 20.09.2016Spatially resolved modeling and characterization of (de-)intercalation in Li-ion battery materialsThomas Hammerschmidt, Hamid Reza Hajiyani, Ulrich Preiss, Sara Borhani-Haghighi, Stefan Klink, Ralf Drautz, Ingo Steinbach, Alfred Ludwig, Wolfgang Schuhmann
- 12.09.2016The role of local chemical composition for TCP phase precipitation in Ni-base and Co-base superalloysThomas Hammerschmidt, Jörg Koßmann, Christopher Zenk, Steffen Neumeier, Mathias Göken, Inmaculada Lopez-Galilea, Lais Mujica, Stephan Huth, Aleksander Kostka, Werner Theisen, Ralf Drautz
- 27.06.2016Tight-binding parameterizations across the periodic tableJan Jenke, Alvin Noe Collado Ladines, Thomas Hammerschmidt, David G. Pettifor CBE FRS, Ralf Drautz
- 27.06.2016Spin dynamics with magnetic bond-order potentialsNing Wang, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
- 26.06.2016Sampling atomic and magnetic degrees of freedom in Fe using bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
- 30.05.2016Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
- 30.05.2016Spin dynamics with analytic bond-order potentialsNing Wang, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
- 02.05.2016Sampling atomic and magnetic degrees of freedom in Fe using bond-order potentialsMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
- 02.05.2016Robust crystal-structure prediction with structure mapsThomas Hammerschmidt
- 05.04.2016Metropolis Monte Carlo sampling in Fe including atomic and magnetic degrees of freedomMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
- 08.03.2016Tight-binding parameterizations across the periodic tableJan Jenke, Alvin Noe Collado Ladines, Thomas Hammerschmidt, David G. Pettifor CBE FRS, Ralf Drautz
- 08.03.2016Wurtzite to rocksalt phase transitions in binary compoundsNing Wang, Thomas Hammerschmidt, Ralf Drautz
- 07.03.2016Sampling free energies of different phases in Fe including atomic and magnetic degrees of freedomMartin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, Jörg Neugebauer, Ralf Drautz
- 12.10.2015Tight-binding model for sp- and sd-valent dimersJan Jenke, Alvin Noe Collado Ladines, Thomas Hammerschmidt, David G. Pettifor CBE FRS, Ralf Drautz
- 28.09.2015Modelling topologically close-packed phases in superalloys and steelsThomas Hammerschmidt, Jörg Koßmann, Alvin Noe Collado Ladines, Ralf Drautz
- 07.09.2015Robust crystal-structure prediction with structure mapsThomas Hammerschmidt, Arthur Bialon, Ralf Drautz
- 25.03.2015Parallel bond order potentials for materials science simulationsCarlos Teijeiro Barjas, Thomas Hammerschmidt, Ralf Drautz, Godehard Sutmann
- 17.03.2015Structure map for crystal-structure prediction of sp-d valent compoundsArthur Bialon, Thomas Hammerschmidt, Ralf Drautz
- 16.03.2015Modeling the structural stability during delithiation in Li-Mn-Ni oxides from first-principlesJan-Michael Albina, Anika Marusczyk, Thomas Hammerschmidt, Ralf Drautz
- 20.01.2015Bond-order potential for Fe-NbAlvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 27.10.2014Analytic bond order potentials for Fe and Fe-C: application to screw dislocationsSebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
- 07.09.2014A systematic DFT-based analysis of binary phase diagrams in the Bragg-Williams approximationMauro Palumbo, Jörg Koßmann, Gabriele Cacciamani, Suzana G. Fries, Thomas Hammerschmidt
- 28.07.2014First-principles-based calculations of Al-base phase diagramsJörg Koßmann, Mauro Palumbo, Thomas Hammerschmidt, Ralf Drautz, Suzana G. Fries
- 08.07.2014Atomistic modelling of cathode materials for Li-ion batteriesHamid Reza Hajiyani, Thomas Hammerschmidt, Ralf Drautz
- 02.04.2014Sublattice solubility of transition metals in L12 phases in Co-based superalloysJörg Koßmann, Thomas Hammerschmidt, Sascha Maisel, Stefan Müller, Ralf Drautz
- 31.03.2014Efficient implementation of analytic bond-order potentialsThomas Hammerschmidt, Sebastian Schreiber, Bernhard Seiser, Michael Ford, David G. Pettifor CBE FRS, Ralf Drautz
- 31.03.2014Influence of magnetism on the stability of binary transition-metal compoundsAlvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 31.03.2014Three-dimensional structure maps for sp-d-bonded systemsArthur Bialon, Thomas Hammerschmidt, Ralf Drautz
- 31.03.2014Analytic bond-order potentials for Fe and Fe-CSebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
- 31.03.2013Efficient implementation of analytic bond-order potentialsThomas Hammerschmidt, Sebastian Schreiber, Bernhard Seiser, Michael Ford, David G. Pettifor CBE FRS, Ralf Drautz
- 31.03.2014C, N and H binding energies in Fe2Nb Laves phasesAlvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 25.03.2014Trends in structural stability and bulk properties of topologically close-packed phases in Fe-transition metal systemsAlvin Noe Collado Ladines, Thomas Hammerschmidt, Tilmann Hickel, Jörg Neugebauer, Ralf Drautz
- 19.02.2014Analytic bond-order potentials for Fe and Fe-CSebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
- 17.02.2014Analytic bond-order potentials for dynamical simulationsThomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, David G. Pettifor CBE FRS, Ralf Drautz
- 17.02.2014Stability of TCP phases in Co-based superalloys: comparison of ab initio results with structure mapsJörg Koßmann, Ralf Drautz, Thomas Hammerschmidt
- 10.12.2013Sublattice solubility in Co-based superalloys: dealing with disorder in atomistic calculationsJörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
- 11.11.2013Dealing with disorder in periodic ab initio calculationsJörg Koßmann, Abed Al Hasan Breidi, Suzana G. Fries, Thomas Hammerschmidt, Ralf Drautz
- 11.11.2013Mechanical properties of solid solution oxides and phosphatesHamid Reza Hajiyani, Thomas Hammerschmidt, Ralf Drautz
- 04.11.2013Analytic bond-order potentials for modelling interfaces between complex intermetallic phasesThomas Hammerschmidt
- 27.09.2013Stability of tcp phases in Co-based superalloysJörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
- 12.09.2013Topologically close-packed phases in superalloysThomas Hammerschmidt, Jörg Koßmann, Ralf Drautz
- 12.09.2013High-throughput ab-initio screening of binary 3d transition-metal solid-solutions in olivine phosphates for Li-ion battery cathodesHamid Reza Hajiyani, Thomas Hammerschmidt, Ralf Drautz
- 08.09.2013Effect of C impurities on the structural stability of TCP phases in the Fe-Nb systemAlvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 23.07.2013Stability of tcp phases in Co-based superalloys: results from ab intio and empirical structure mapsJörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
- 10.06.2013Structural stability of TCP phases in the Fe-refractory element systemsAlvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 04.06.2013Atomistic modelling of refractory metals with analytic bond-order potentials: Application to interfaceenergies between bcc-W and A15-WThomas Hammerschmidt, Miroslav Čák, Ralf Drautz
- 27.05.2013A combined DFT and compound energy formalism study of phase stability in the Co-W systemJörg Koßmann, Mauro Palumbo, Abed Al Hasan Breidi, Suzana G. Fries, Thomas Hammerschmidt, Ralf Drautz
- 15.05.2013Comparison of Ni- and Co-based superalloys by means of electronic structure and atomic sizeJörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
- 07.05.2013A DFT informed phase-field model for electrochemical systemsEfim Borukhovich, Nega Alemayehu, Hamid Reza Hajiyani, Oleg Shchyglo, Thomas Hammerschmidt, Ulrich Preiss
- 06.05.2013Bond-order potentials for large-scale atomistic simulationsThomas Hammerschmidt
- 13.03.2013Stability of tcp phases in Co-based superalloys: comparison of ab initio results with structure mapsJörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
- 12.03.2013Stability analysis of complex phases in transition-metal alloys with analytic bond-order potentialsThomas Hammerschmidt, Ralf Drautz
- 12.03.2013Polyhedron-based structure maps for pd-bonded systemsArthur Bialon, Thomas Hammerschmidt, Ralf Drautz
- 10.03.2013Structural stability of tcp phases in the Fe-Nb systemAlvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 22.02.2013Comparison of Ni- and Co-based superalloys by means of electronic structure and atomic sizeJörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
- 20.11.2012Bond-order potentials for Fe and Fe-C and its application to dislocationsSebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
- 09.11.2012Bond-order potential for the simulation of complex phases in steel: the case of the Fe-Nb systemAlvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 19.10.2012Structural stability and interfaces of topologically close-packed phases in transition metalsThomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David G. Pettifor CBE FRS
- 25.09.2012Improving the performance of Li-ion batteries by LiMyN(1-y)PO4 solid solution: high-throughput calculationHamid Reza Hajiyani, Thomas Hammerschmidt, Ralf Drautz
- 10.09.2012Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structureThomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David G. Pettifor CBE FRS
- 09.09.2012Mapping TCP multiphase stability by coupling first-priciples energetics to Gibbs thermodynamicsSuzana G. Fries, Mauro Palumbo, Alvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 20.08.2012BOPfox interface for the openKIM projectSebastian Schreiber, Alvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 05.08.2012Improving the performance of Li-ion batteries by LiMyN(1-y)PO4 solid solutionHamid Reza Hajiyani, Thomas Hammerschmidt, Ralf Drautz
- 27.06.2012SAPIENS thermophysical database for pure elements: DFT and experimentsMauro Palumbo, Suzana G. Fries, Thomas Hammerschmidt, Fritz Körmann, Tilmann Hickel
- 07.06.2012Progress on SAPIENS thermophysical database for unariesMauro Palumbo, Fritz Körmann, Tilmann Hickel, Thomas Hammerschmidt, Ralf Drautz, Suzana G. Fries
- 30.04.2012Bond-order potential simulations of dislocations: implementation of stress-tensor calculationSebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
- 26.04.2012Boron in iron and steel: insights from density-functional theory calculationsArthur Bialon, Thomas Hammerschmidt, Ralf Drautz
- 29.03.2012Atomistic modelling of interfaces between cubic phases and complex phases in refractory metalsThomas Hammerschmidt, Miroslav Čák, Jutta Rogal, Ralf Drautz
- 28.03.2012SAPIENS, a DFT and experimental-based thermophysical database for pure elementsMauro Palumbo, Suzana G. Fries, Thomas Hammerschmidt, Ralf Drautz, Fritz Körmann, Tilmann Hickel, Jörg Neugebauer
- 28.03.2012Analytic bond-order potentials for bcc-transition metalsMiroslav Čák, Thomas Hammerschmidt, Ralf Drautz
- 27.03.2012Point-defect interactions of boron in α-FeArthur Bialon, Thomas Hammerschmidt, Ralf Drautz
- 13.03.2012High-throughput ab initio calculations of topologically close-packed phases in transition-metal alloysThomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David G. Pettifor CBE FRS
- 22.02.2012Electrochemical properties of LiFePO4 : ab-initio approachHamid Reza Hajiyani, Thomas Hammerschmidt, Ralf Drautz
- 26.01.2012Ab-initio study of B in alpha-iron: diffusion barriers and interaction with point defectsArthur Bialon, Thomas Hammerschmidt, Ralf Drautz
- 26.01.2012Structure of interfaces between cubic phases and complex phases in refractory metalsThomas Hammerschmidt
- 23.01.2012Modelling the intercalation of FePO4 for application in Li-ion batteryHamid Reza Hajiyani, Thomas Hammerschmidt, Ralf Drautz
- 23.01.2012Density functional theory investigation of the structural stability of topologically close-packed phases in the Fe-Nb systemAlvin Noe Collado Ladines, Thomas Hammerschmidt, Ralf Drautz
- 23.01.2012Bond-order potential simulations of dislocations: implementation of stress-tensor calculationSebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
- 12.09.2011From the electronic structure to large-scale atomistic simulations with bond-order potentials - application to topologically close-packed phases in refractory metalsThomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David G. Pettifor CBE FRS
- 27.07.2011Atomistic modelling of complex alloysJutta Rogal, Thomas Hammerschmidt, Georg Madsen, Ralf Drautz, Bernhard Seiser, David G. Pettifor CBE FRS
- 21.07.2011Vacancies from atomistic to mesoscaleMiroslav Čák, Thomas Schablitzki, Reza Darvishi Kamachali, Thomas Hammerschmidt, Jutta Rogal, Ingo Steinbach, Ralf Drautz
- 06.07.2011Boron-defect interactions in alpha-ironArthur Bialon, Thomas Hammerschmidt, Ralf Drautz
- 06.07.2011Bond-order potentials for refractory metalsThomas Hammerschmidt
- 23.05.2011Calculating heat of formation using DFT: Some guidelines for the study of TCP phasesJean Claude Crivello, Jean Marc Joubert, Mauro Palumbo, Thomas Hammerschmidt, Suzana G. Fries
- 02.05.2011Alloying with light elementsArthur Bialon, Elisaveta Hristova, Sankari Sampath, Arshad Mahmood Tahir, Thomas Hammerschmidt, Rebecca Janisch, Ralf Drautz, Alexander Hartmaier
- 19.04.2011DFT study of the iron-boron system: phases stability of binaries and boron-defect interaction in ferriteArthur Bialon, Thomas Hammerschmidt, Aleksey Kolmogorov, Ralf Drautz
- 16.03.2011Atomistic modelling of interfaces between cubic phases and topologically close-packed phases in refractory metalsThomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David G. Pettifor CBE FRS
- 16.03.2011Bond-order potentials for the bcc transition metals niobium and tungstenMiroslav Čák, Thomas Hammerschmidt, Ralf Drautz
- 15.03.2011Phase diagrams from ab-initio calculations: Re-W and Fe-BThomas Hammerschmidt, Arthur Bialon, Mauro Palumbo, Suzana G. Fries, Ralf Drautz
- 10.03.2011Stability and synthesis of newly predicted Fe-B phasesArthur Bialon, Thomas Hammerschmidt, Suzana G. Fries, Mauro Palumbo
- 10.03.2011Light elements and deformation mechanismsThomas Hammerschmidt, Rebecca Janisch
- 21.02.2011Atomistic modelling of complex phases in refractory alloysThomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David G. Pettifor CBE FRS
- 30.11.2010Modification of mechanical properties of alpha-iron by hydrogenDemetra Psiachos, Thomas Hammerschmidt, Ralf Drautz
- 23.11.2010Comparison of high-throughput ab-initio calculations with a new structure map for topologically close-packed phasesThomas Hammerschmidt
- 12.11.2010Modelling topologically close-packed phases in Ni-based superalloysThomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David G. Pettifor CBE FRS
- 25.10.2010Bond-order potentials for bcc transition metalsMiroslav Čák, Thomas Hammerschmidt, Ralf Drautz
- 07.10.2010Analytic bond-order potentials for modelling topologically close-packed phases in transition metalsThomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David G. Pettifor CBE FRS
- 29.09.2010DFT and CALPHAD: predictive phase diagramsArthur Bialon, Thomas Hammerschmidt, Suzana G. Fries, Mauro Palumbo, Bo Sundman, Ralf Drautz
- 29.09.2010DFT and bond-order potentials for metals and alloysThomas Hammerschmidt
- 29.09.2010Bond-order potentials for bcc transition metalsMiroslav Čák, Thomas Hammerschmidt, Ralf Drautz
- 15.09.2010Modelling the structural stability of topologically close-packed phasesThomas Hammerschmidt, Bernhard Seiser, Benoit Mangili, Ralf Drautz, David G. Pettifor CBE FRS
- 14.09.2010CALPHAD phase diagrams from DFT calculationsArthur Bialon, Thomas Hammerschmidt, Suzana G. Fries, Mauro Palumbo, Bo Sundman, Ralf Drautz
- 14.09.2010Ab-initio study of hydrogen interaction with transition metal impurities in alpha-ironDemetra Psiachos, Thomas Hammerschmidt, Ralf Drautz
- 07.06.2010Modelling topologically close-packed phases in Ni-based superalloysThomas Hammerschmidt, Bernhard Seiser, Jutta Rogal, Ralf Drautz, David G. Pettifor CBE FRS
- 10.06.2010Modification of mechanical properties of alpha-iron by hydrogenDemetra Psiachos, Thomas Hammerschmidt, Ralf Drautz
- 25.05.2010A combined thermodynamic and first-principles approach to predict TCP phase formation, using the Re-W and Re-Ta systems as examplesMauro Palumbo, Taichi Abe, Irina Roslyakova, Suzana G. Fries, Thomas Hammerschmidt, Ralf Drautz, David G. Pettifor CBE FRS, Nils Warnken
- 23.03.2010Entropy stabilisation of topologically close-packed phases in binary transition metal alloysThomas Hammerschmidt, Bernhard Seiser, Suzana G. Fries, Ingo Steinbach, Ralf Drautz, David G. Pettifor CBE FRS
- 23.03.2010New structure maps for topologically close-packed phases in Ni-based superalloysBernhard Seiser, Thomas Hammerschmidt, Ralf Drautz, David G. Pettifor CBE FRS
- 22.03.2010Ab-initio study of structural stability of Fe-B phasesArthur Bialon, Thomas Hammerschmidt, Ralf Drautz
- 18.03.2010Extending ab-initio calculations to finite temperaturesThomas Hammerschmidt, Ralf Drautz
- 17.03.2010Structural stability of iron-boron phasesArthur Bialon, Thomas Hammerschmidt, Ralf Drautz
- 26.01.2010Entropic stabilisation of topologically close-packed phases in binary transition metalsThomas Hammerschmidt, Arthur Bialon, Demetra Psiachos, Ralf Drautz
- 13.08.2009DFT-CALPHAD predictions of TCP phase diagram behaviourThomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David G. Pettifor CBE FRS
- 25.06.2009DFT results for the structural stability of TCP phases in binary alloysThomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David G. Pettifor CBE FRS
- 23.03.2009Structural stability of topologically close-packed phases in transition metalsThomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David G. Pettifor CBE FRS
- 09.03.2009Modelling the stability of complex intermetallic phasesThomas Hammerschmidt
- 05.03.2009Synergies using ab-initio, CALPHAD and kinetic models for materials developmentThomas Hammerschmidt
- 03.11.2008Analytic Bond-Order Potentials - Fundamentals and Application to Topologically Close-Packed Phases -Thomas Hammerschmidt
Ph.D. in Physics at Fritz-Haber-Institute of the Max-Planck-Society and Technical University of Berlin, Germany
Study of Physics at Technical University Munich, Germany
