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2025
- C. Dösinger, T. Hammerschmidt, O. Peil et al. Descriptors based on the density of states for efficient machine learning of grain-boundary segregation energies. Computational Materials Science, 247, 113493, (2025)
2024
- A. Egorov, A. Kraych, M. Mrovec et al. Core structure of dislocations in ordered ferromagnetic FeCo. Physical Review Materials, 8, 093604, (2024)
- J. dos Santos, S. Griesemer, N. Dupin 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 et al. Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substituted Nb. Physical Review Materials, 8, 033603, (2024)
- J. Selisko, M. Amsler, T. Hammerschmidt et al. Extending the variational quantum eigensolver to finite temperatures. Quantum Science and Technology, 9, 015026, (2024)
- A. Subramanyam, J. Jenke, A. Ladines et al. Parametrization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re. Physical Review Materials, 8, 013803, (2024)
- A. Bezold, J. Vollhüter, N. Karpstein et al. Segregation-induced strength anomalies in complex single-crystalline superalloys. Communications Materials, 5, 8, (2024)
2023
- 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 et al. Magnetic bond-order potential for iron-cobalt alloys. Physical Review Materials, 7, 044403, (2023)
- N. Wang, T. Hammerschmidt, T. Hickel et al. Influence of spin fluctuations on structural phase transitions of iron. Physical Review B, 107, 104108, (2023)
- P. Huang. Molecular dynamic simulations of Si surfaces and growth. Master Thesis, Ruhr-Univerisität Bochum, (2023)
2022
- 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)
- S. Ramakers, A. Marusczyk, M. Amsler et al. Effects of thermal, elastic, and surface properties on the stability of SiC polytypes. Physical Review B, 106, 075201, (2022)
- M. Meischein, A. Garzón-Manjón, T. Hammerschmidt et al. Elemental (im-)miscibility determines phase formation of multinary nanoparticles co-sputtered in ionic liquids. Nanoscale Advances, 4, 3855–3869, (2022)
- H. Kulik, T. Hammerschmidt, J. Schmidt et al. Roadmap on machine learning in electronic structure. Electronic Structure, 4, 023004, (2022)
- T. Hammerschmidt, J. Rogal, E. Bitzek et al. Atomic-scale modeling of superalloys. Nickel base single crystals across length scales, 341-360, (2022)
2021
- N. Volz, F. Xue, C. H. Zenk 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 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 et al. Tight-binding bond parameters for dimers across the periodic table from density-functional theory. Physical Review Materials, 5, 023801, (2021)
- M. Hassan. Influence of W-concentration on creep-behavior and phase stability in polycrystalline Ni-based superalloys. Master Thesis, Ruhr-Universität Bochum, (2021)
2020
- D. Ivanova. Atomistic modelling of the interface between fcc and σ phases. Master Thesis, Ruhr-Universität Bochum, (2020)
- S. Tumminello, M. Palumbo, J. Koßmann et al. DFT-CEF approach for the thermodynamic properties and volume of stable and metastable Al–Ni compounds. Metals, 10, 1142, (2020)
- A. Saxena. Machine learning the formation of defect phases in aluminium alloys. Master Thesis, Ruhr-Universität Bochum, (2020)
- D. Naujoks, M. Schneider, S. Salomon 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 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 et al. Structural stability of Co–V intermetallic phases and thermodynamic description of the Co–V system. Calphad, 68, 101729, (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 et al. Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2. Acta Materialia, 183, 362-376, (2020)
- D. Smirnova, S. Starikov, G. Díaz Leines et al. Atomistic description of self-diffusion in molybdenum: a comparative theoretical study of non-Arrhenius behavior. Physical Review Materials, 4, 013605, (2020)
- A. Jana, S. Sridar, S. Fries et al. Thermodynamic modelling of the Ni–Zr system. Intermetallics, 116, 106640, (2020)
2019
- I. Lopez-Galilea, B. Ruttert, J. He 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)
- N. Wang. Atomistic modelling and simulations of magnetic transition metals. PhD Thesis, Ruhr-Univesität Bochum, (2019)
- S. Katnagallu, L. T. Stephenson, I. Mouton 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 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 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)
- J. Jenke. Automated parametrization and validation of simplified models of the interatomic interaction. PhD Thesis, Ruhr-Universität Bochum, (2019)
- T. Kalfhaus, M. Schneider, B. Ruttert et al. Repair of Ni-based single-crystal superalloys using vacuum plasma spray. Materials and Design, 168, 107656, (2019)
- C. Meid, M. Eggeler, P. Watermeyer 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)
- N. Wang, T. Hammerschmidt, J. Rogal et al. 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 et al. 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 et al. Thermodynamic assessment of the Co-Ta system. Calphad, 64, 205-212, (2019)
- T. Hammerschmidt, B. Seiser, M. Ford 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 et al. Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering, 27, 025007, (2019)
2018
- J. Jenke, A. Subramanyam, M. Densow et al. Electronic structure based descriptor for characterizing local atomic environments. Physical Review B, 98, 144102, (2018)
- M. Markl, A. Müller, N. Ritter 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. Möller, M. Mrovec, I. Bleskov 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)
- J. Albina, A. Marusczyk, T. Hammerschmidt 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)
2017
- D. Alfaouri. Atomistic modeling of interfaces between topologically close-packed and cubic structures. (2017)
- 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. Ab-initio modeling of HE-NCM as cathode materials for Lithium-Ion batteries. (2017)
- D. Naujoks, Y. M. Eggeler, P. Hallensleben 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. Marusczyk, J. Albina, T. Hammerschmidt et al. Oxygen activity and peroxide formation as charge compensation mechanisms in Li2MnO3. Journal of Materials Chemistry A, 5, 15183-15190, (2017)
- M. Densow. Accessing descriptions for transferability using high-throughput calculations. (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)
- B. Konkena, J. Masa, A. J. Botz et al. Metallic NiPS3@NiOOH core-shell heterostructures as highly efficient and stable electrocatalyst for the oxygen evolution reaction. ACS Catalysis, 7, 229–237, (2017)
2016
- T. Hammerschmidt, J. Koßmann, C. Zenk 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 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 et al. Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations. Computer Physics Communications, 204, 64-73, (2016)
- S. Schreiber. Simulation of plastic deformation in α-FeC with analytic bond-order potentials. PhD Thesis, Ruhr-Universität Bochum, (2016)
- V. Paidar, M. Čák. Three types of dislocation core structure in B2 alloys. Intermetallics, 73, 21-25, (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 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)
- C. Teijeiro Barjas, T. Hammerschmidt, B. Seiser et al. Complexity analysis of simulations with analytic bond-order potentials. Modelling and Simulation in Materials Science and Engineering, 24, 025008, (2016)
- T. Hammerschmidt, A. Ladines, J. Koßmann et al. Crystal-structure analysis with moments of the density-of-states: Application to intermetallic topologically close-packed phases. Crystals, 6, 18, (2016)
- H. Hajiyani. Mechanical and electrochemical properties of mixed transition metal oxides in cathode materials. PhD Thesis, Ruhr-Universität Bochum, (2016)
2015
- R. Drautz, T. Hammerschmidt, M. Čák et al. 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 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 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. Influence of light elements on precipitates of complex phases in steel. PhD Thesis, Ruhr-Universität Bochum, (2015)
- C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz et al. Parallel bond order potentials for materials science simulations. Proceedings of the 4th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, (2015)
- A. Ladines, T. Hammerschmidt, R. Drautz. Structural stability of Fe-based topologically close-packed phases. Intermetallics, 59, 59-67, (2015)
2014
- M. Čák, T. Hammerschmidt, J. Rogal 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 et al. Convergence of an analytic bond-order potential for collinear magnetism in Fe. Modelling and Simulation in Materials Science and Engineering, 22, 034005, (2014)
- M. Palumbo, S. Fries, T. Hammerschmidt 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 et al. Including the effects of pressure and stress in thermodynamic functions. Physica Status Solidi B, 251, 81-96, (2014)
2013
- T. Hammerschmidt, A. Bialon, D. Pettifor et al. 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 et al. 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)
- J. Wang, J. Albina, T. Iwasaki et al. Influence of normal and shear strain on magnetic anisotropy energy of hcp cobalt: An ab initio study. Journal of Materials Research, 28, 1559-1566, (2013)
- A. Bialon. The iron-boron system : ordered structures and point defects. PhD Thesis, Ruhr-Universität Bochum, (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 et al. 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)
2012
- 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)
- Y. S. Lin, M. Čák, V. Paidar et al. Why is the slip direction different in different B2 alloys?. Acta Materialia, 60, 881-888, (2012)
- T. Hammerschmidt, B. Seiser, M. Čák et al. 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 et al. 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)
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)
- T. Hammerschmidt, G. Madsen, J. Rogal et al. From electrons to materials. Physica Status Solidi B - Basic Solid State Physics, 248, 2213, (2011)
- B. Seiser, T. Hammerschmidt, A. Kolmogorov et al. 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 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 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 et al. Closing the gap between nano- and macroscale: Atomic interactions vs. macroscopic materials behavior. Thermodynamics - Kinetics of Dynamic Systems, 129-164, (2011)
2010
- A. N. Kolmogorov, S. Shah, E. R. Margine et al. New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search. Physical Review Letters, 105, 217003, (2010)
- V. Paidar, Y.-S. Lin, M. Čák et al. Why is the slip direction in CuZn and FeAl different than in CoTi?. Intermetallics, 18, 1285-1287, (2010)
- V. Paidar, M. Čák, M. Šob et al. Theoretical analysis of dislocation splittings in MoSi2. Journal of Physics: Conference Series, 240, 012007, (2010)
2009
- 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 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 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 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)
2008
- T. Hammerschmidt, B. Seiser, R. Drautz et al. Modelling topologically close-packed phases in superalloys: Valence-dependent bond-order potentials based on ab-initio calculations. Superalloys, 847-853, (2008)