Publications

Zhou, X.; Mathews, P.; Berkels, B.; Delis, W.; Saood, S.; Shamseldeen Ali Alhassan, A.; Keuter, P.; Schneider, J.; Korte-Kerzel, S.; Sandlöbes-Haut, S. et al.; Raabe, D.; Neugebauer, J.; Dehm, G.; Hickel, T.; Scheu, C.; Zhang, S.: Materials Design by Constructing Phase Diagrams for Defects. Advanced Materials 37 (3), 2402191 (2025)

Syed, F. W.; Saikia, U.; Sun, B.; Kiranbabu, S.; Tehranchi, A.; Hickel, T.; Zaefferer, S.; Ponge, D.: Interfacial segregation of carbon atoms: the competition between grain boundaries and phase boundaries. Scripta Materialia 268, 116842 (2025)

Janßen, J.; George, J.; Geiger, J.; Bercx, M.; Wang, X.; Ertural, C.; Schaarschmidt, J.; Ganose, A. M.; Pizzi, G.; Hickel, T. et al.; Neugebauer, J.: A python workflow definition for computational materials design. Digital Discovery 4, pp. 3149 - 3161 (2025)

Srinivas Varanasi, R.; Waseda, O.; Syed, F. W.; Prithiv, T. S.; Gault, B.; Neugebauer, J.; Ponge, D.: Temperature and misorientation-dependent austenite nucleation at ferrite grain boundaries in a medium manganese steel: role of misorientation-dependent grain boundary segregation. Acta Materialia 296, 121242 (2025)

Zhou, X.; Kumar, S.; Zhang, S.; Chen, X.; Gault, B.; Dehm, G.; Hickel, T.; Raabe, D.: Boron triggers grain boundary structural transformation in steel. Nature Communications 16 (1), 6927 (2025)

Janßen, J.; Taylor, M.; Yang, P.; Neugebauer, J.; Perez, D.: Executorlib – Up-scaling Python workflows for hierarchical heterogenous high-performance computing. The Journal of Open Source Software (JOSS) 10 (108), 7782 (2025)

Calderón, L. A. Á.; Shakeel, Y.; Gedsun, A.; Forti, M.; Hunke, S.; Han, Y.; Hammerschmidt, T.; Aversa, R.; Olbricht, J.; Chmielowski, M. et al.; Stotzka, R.; Bitzek, E.; Hickel, T.; Skrotzki, B.: Management of reference data in materials science and engineering exemplified for creep data of a singlecrystalline Nibased superalloy. Acta Materialia 286, 120735 (2025)

Zimmermann, Y.; Bazgir, A.; Al-Feghali, A.; Ansari, M.; Bocarsly, J.; Brinson, L. C.; Chiang, Y.; Circi, D.; Chiu, M.-H.; Daelman, N. et al.; Evans, M. L.; Gangan, A. S.; George, J.; Harb, H.; Khalighinejad, G.; Takrim Khan, S.; Klawohn, S.; Lederbauer, M.; Mahjoubi, S.; Mohr, B.; Mohamad Moosavi, S.; Naik, A.; Beste Ozhan, A.; Plessers, D.; Roy, A.; Schöppach, F.; Schwaller, P.; Terboven, C.; Ueltzen, K.; Wu, Y.; Zhu, S.; Janßen, J.; Li, C.; Foster, I.; Blaiszik, B.: 32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery. Machine Learning: Science and Technology 6 (3), 030701 (2025)

Waseda, O.; Hickel, T.; Neugebauer, J.: Dissecting physics of carbon ordering in bcc iron. Thermec 2025, Toulouse, France (2025)