| New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search AN Kolmogorov, S Shah, ER Margine, AF Bialon, T Hammerschmidt, ... Physical Review Letters 105 (21), 217003, 2010 | 233 | 2010 |
| Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon Y Lysogorskiy, C Oord, A Bochkarev, S Menon, M Rinaldi, ... npj Computational Materials 7 (1), 1-12, 2021 | 159 | 2021 |
| Roadmap on Machine Learning in Electronic Structure H Kulik, T Hammerschmidt, J Schmidt, S Botti, MAL Marques, M Boley, ... Electronic Structure 4, 023004, 2022 | 137 | 2022 |
| Control of fine-structure splitting and excitonic binding energies in selected individual InAs/GaAs quantum dots R Seguin, A Schliwa, TD Germann, S Rodt, M Winkelnkemper, ... Applied Physics Letters 89, 263109, 2006 | 95 | 2006 |
| Additive manufacturing of CMSX-4 Ni-base superalloy by Selective Laser Melting: Influence of processing parameters and heat treatment I Lopez-Galilea, B Ruttert, J He, T Hammerschmidt, R Drautz, B Gault, ... Additive Manufacturing 30, 100874, 2019 | 91 | 2019 |
| Theory of structural trends within and transition metal topologically close-packed phases B Seiser, T Hammerschmidt, AN Kolmogorov, R Drautz, DG Pettifor Physical Review B—Condensed Matter and Materials Physics 83 (22), 224116, 2011 | 75 | 2011 |
| Influence of vibrational entropy on structural stability of Nb–Si and Mo–Si systems at elevated temperatures Y Chen, T Hammerschmidt, DG Pettifor, JX Shang, Y Zhang Acta Materialia 57 (9), 2657-2664, 2009 | 70 | 2009 |
| Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition C Sutton, LM Ghiringhelli, T Yamamoto, Y Lysogorskiy, L Blumenthal, ... npj Computational Materials 5, 111, 2019 | 69* | 2019 |
| Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots T Hammerschmidt, P Kratzer, M Scheffler Physical Review B—Condensed Matter and Materials Physics 77 (23), 235303, 2008 | 69 | 2008 |
| Ionic conductivity and its dependence on structural disorder in halogenated argyrodites Li6PS5X (X= Br, Cl, I) AR Stamminger, B Ziebarth, M Mrovec, T Hammerschmidt, R Drautz Chemistry of Materials 31, 8673-8678, 2019 | 64 | 2019 |
| Ab initio study of the modification of elastic properties of α-iron by hydrostatic strain and by hydrogen interstitials D Psiachos, T Hammerschmidt, R Drautz Acta Materialia 59 (11), 4255-4263, 2011 | 64 | 2011 |
| Oxygen activity and peroxide formation as charge compensation mechanisms in Li 2 MnO 3 A Marusczyk, JM Albina, T Hammerschmidt, R Drautz, T Eckl, ... Journal of Materials Chemistry A 5 (29), 15183-15190, 2017 | 62 | 2017 |
| Microsegregation and precipitates of an as-cast Co-based superalloy—microstructural characterization and phase stability modelling J Koßmann, CH Zenk, I Lopez-Galilea, S Neumeier, A Kostka, S Huth, ... Journal of Materials Science 50 (19), 6329-6338, 2015 | 62 | 2015 |
| Possible routes for synthesis of new boron-rich Fe-B and Fe (1-x) Cr (x) B4 compounds AF Bialon, T Hammerschmidt, R Drautz, S Shah, ER Margine, ... Applied Physics Letters 98, 081901, 2011 | 60 | 2011 |
| Composition and strain dependence of the piezoelectric coefficients in alloys MA Migliorato, D Powell, AG Cullis, T Hammerschmidt, GP Srivastava Physical Review B—Condensed Matter and Materials Physics 74 (24), 245332, 2006 | 54 | 2006 |
| Elastic response of cubic crystals to biaxial strain: Analytic results and comparison to density functional theory for InAs T Hammerschmidt, P Kratzer, M Scheffler Physical Review B—Condensed Matter and Materials Physics 75 (23), 235328, 2007 | 51 | 2007 |
| The thermal stability of topologically close-packed phases in the single-crystal Ni-base superalloy ERBO/1 I Lopez-Galilea, J Koßmann, A Kostka, R Drautz, LM Roncery, ... Journal of Materials Science 51 (5), 2653-2664, 2016 | 48 | 2016 |
| Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map T Hammerschmidt, AF Bialon, DG Pettifor, R Drautz New Journal of Physics 15 (11), 115016, 2013 | 46 | 2013 |
| Stress-induced formation of TCP phases during high temperature low cycle fatigue loading of the single-crystal Ni-base superalloy ERBO/1 C Meid, M Eggeler, P Watermeyer, A Kostka, T Hammerschmidt, R Drautz, ... Acta materialia 168, 343-352, 2019 | 45 | 2019 |
| Atomic scale configuration of planar defects in the Nb-rich C14 laves phase NbFe2 M Šlapáková, A Zendegani, CH Liebscher, T Hickel, J Neugebauer, ... Acta Materialia 183, 362-376, 2020 | 40 | 2020 |
Ralf DrautzProfessor for Atomistic Modelling and Simulation, ICAMS, Ruhr-Universität BochumVerified email at rub.de
