Publications of Ralf Drautz

Bienvenu, B.; Todorova, M.; Neugebauer, J.; Raabe, D.; Mrovec, M.; Lysogorskiy, Y.; Drautz, R.: Development of an atomic cluster expansion potential for iron and its oxides. npj Computational Materials 11 (1), 81 (2025)

Menon, S.; Lysogorskiy, Y.; Knoll, A. L. M.; Leimeroth, N.; Poul, M.; Qamar, M.; Janssen, J.; Mrovec, M.; Rohrer, J.; Albe, K. et al.; Behler, J.; Drautz, R.; Neugebauer, J.: From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows. npj Computational Materials 10 (1), 261 (2024)

Luo, W.; Gasper, C.; Zhang, S.; Sun, P. L.; Ulumuddin, N.; Petrova, A.; Lysogorskiy, Y.; Drautz, R.; Xie, Z.; Korte-Kerzel, S.: Non-basal plasticity in the μ-phase at room temperature. Acta Materialia 277, 120202 (2024)

Liang, Y.; Mrovec, M.; Lysogorskiy, Y.; Vega-Paredes, M.; Scheu, C.; Drautz, R.: Atomic cluster expansion for Pt–Rh catalysts: From ab initio to the simulation of nanoclusters in few steps. Journal of Materials Research 38, pp. 5125 - 5135 (2023)

Starikov, S.; Smirnova, D.; Pradhan, T.; Gordeev, I.; Drautz, R.; Mrovec, M.: Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe–Cr–H ternary system. Physical Review Materials 6 (4), 043604 (2022)

Xiao, B.; Lysogorskiy, Y.; Savan, A.; Bögershausen, H.; Pfetzing-Micklich, J.; Raabe, D.; Drautz, R.; Ludwig, A.: Correlations of Composition, Structure, and Hardness in the High-Entropy Alloy System Nb–Mo–Ta–W. High Entropy Alloys & Materials 1, pp. 110 - 119 (2022)

Volz, N.; Xue, F.; Zenk, C. H.; Bezold, A.; Gabel, S.; Subramanyam, A. P. A.; Drautz, R.; Hammerschmidt, T.; Makineni, S. K.; Gault, B. et al.; Göken, M.; Neumeier, S.: 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)

Katnagallu, S.; Stephenson, L.; Mouton, I.; Freysoldt, C.; Subramanyam, A. P. A.; Jenke, J.; Ladines, A. N. C.; Neumeier, S.; Hammerschmidt, T.; Drautz, R. et al.; Neugebauer, J.; Vurpillot, F.; Raabe, D.; Gault, B.: Imaging individual solute atoms at crystalline imperfections in metals. New Journal of Physics 21 (12), 123020 (2019)

Lopez-Galilea, I.; Ruttert, B.; He, J.; Hammerschmidt, T.; Drautz, R.; Gault, B.; Theisen, W.: Additive manufacturing of CMSX-4 Ni-base superalloy by selective laser melting: Influence of processing parameters and heat treatment. Additive Manufacturing 30, 100874 (2019)

Janßen, J.; Surendralal, S.; Lysogorskiy, Y.; Todorova, M.; Hickel, T.; Drautz, R.; Neugebauer, J.: pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 163, pp. 24 - 36 (2019)

Lysogorskiy, Y.; Hammerschmidt, T.; Janßen, J.; Neugebauer, J.; Drautz, R.: Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 27 (2), 025007 (2019)

Möller, J. J.; Mrovec, M.; Bleskov, I.; Neugebauer, J.; Hammerschmidt, T.; Drautz, R.; Elsässer, C.; Hickel, T.; Bitzek, E.: 110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials. Physical Review Materials 2 (9), 093606 (2018)

Lopez-Galilea, I.; Koßmann, J.; Kostka, A.; Drautz, R.; Mújica Roncery, L.; Hammerschmidt, T.; Huth, S.; Theisen, W.: The thermal stability of topologically close-packed phases in the single-crystal Ni-base superalloy ERBO/1. Journal of Materials Science 51 (5), pp. 2653 - 2664 (2016)

Koßmann, J.; Zenk, C. H.; Lopez-Galilea, I.; Neumeier, S.; Kostka, A.; Huth, S.; Theisen, W.; Göken, M.; Drautz, R.; Hammerschmidt, T.: Microsegregation and precipitates of an as-cast Co-based superalloy-microstructural characterization and phase stability modelling. Journal of Materials Science: Materials in Electronics 50 (19), pp. 6329 - 6338 (2015)

Zhang, X.; Hickel, T.; Rogal, J.; Fähler, S.; Drautz, R.; Neugebauer, J.: Structural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations. Acta Materialia 99, pp. 281 - 289 (2015)

Zendegani, A.; Šlapáková Poková, M.; Liebscher, C.; Stein, F.; Ladines, A. N. C.; Hammerschmidt, T.; Drautz, R.; Körmann, F.; Hickel, T.; Neugebauer, J.: Impact of Magnetism on the Stability of Topologically Close-packed (TCP) Phases in Fe–Nb Alloys. In: Proc. Intermetallics 2017, pp. 89 - 90 (Eds. Heilmaier, M.; Krüger, M.; Mayer, S.; Palm, M.; Stein, F.). Intermetallics 2017, Educational Center Kloster Banz, Bad Staffelstein, Germany, October 02, 2017 - October 06, 2017. Proc. Intermetallics 2017, Jena, Germany (2017)

Hammerschmidt, T.; Koßmann, J.; Zenk, C. H.; Neumeier, S.; Göken, M.; Lopez-Galilea, I.; Mújica Roncery, L.; Huth, S.; Kostka, A.; Theisen, W. et al.; Drautz, R.: The role of local chemical composition for TCP phase precipitation in Ni-base and Co-base superalloys. In: Proceedings of the International Symposium on Superalloys, Vol. 2016, pp. 89 - 96. 13th International Symposium on Superalloys, SUPERALLOYS 2016; Seven Springs Mountain ResortSeven Springs, Seven Springs, PA, USA, September 11, 2016 - September 15, 2016. Minerals, Metals and Materials Society, Pittsburgh, PA, USA (2016)

Hickel, T.; Janßen, J.; Sözen, H. I.; Körmann, F.; Neugebauer, J.; Lysogorskiy, Y.; Drautz, R.: Ab initio simulation of finite temperature phase stabilities: Concepts and application. HetSys Launch Event, Warwick, UK (2019)

Hickel, T.; Janßen, J.; Sözen, H. I.; Körmann, F.; Surendralal, S.; Todorova, M.; Lysogorskiy, Y.; Drautz, R.; Neugebauer, J.: High-throughput optimization of finite temperature phase stabilities: Concepts and application. DPG Frühjahrstagung der Sektion Kondensierte Materie, Regensburg, Germany (2019)

Zendegani, A.; Šlapáková Poková, M.; Liebscher, C.; Stein, F.; Ladines, A. N. C.; Hammerschmidt, T.; Drautz, R.; Körmann, F.; Hickel, T.; Neugebauer, J.: Energetics of non-stoichiometric stacking faults in Fe–Nb alloys: An ab initio study. DPG-Frühjahrstagung 2018, Berlin, Germany (2018)