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)

Dong, X.; Wei, S.; Tehranchi, A.; Saksena, A.; Ponge, D.; Sun, B.; Raabe, D.: The dual role of boron on hydrogen embrittlement: example of interface-related hydrogen effects in an austenite-ferrite two-phase lightweight steel. Acta Materialia 299, 121458 (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)

Zhao, Y.; Rajkowski, M.; Gong, Y.; Laube, S.; Perrière, L.; Kauffmann, A.; Couzinié, J.-P.; Laplanche, G.; Li, T.: Role of oxygen in phase stability and mechanical behavior of the bcc HfNbTaTiZr high-entropy alloy during aging. Acta Materialia 298, 121400 (2025)

Katnagallu, S.; Mattoso, S. H.; Zhao, H.; Kim, S.-H.; Yang, J.; Gault, B.; Freysoldt, C.; Neugebauer, J.: Electric field induced formation of a two-dimensional adatom gas on cryogenic Li surfaces. Physical Review B 112 (11), 115426 (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)

Shi, H.; Zhang, X.; Liu, C.; Gong, X.; Li, Y.; Azmi, R.; Gong, Y.; Ponge, D.; Weisenburger, A.; Müller, G.: Exceptional high-temperature corrosion resistance of multi-component alloys via modulating Al and Nb. Corrosion Science 253, 112990, p. 112990 (2025)

Sung, M. Y.; Jang, T. J.; Song, S. Y.; Lee, G.; Ryou, K.; Oh, S.-H.; Lee, B.-J.; Choi, P.-P.; Neugebauer, J.; Grabowski, B. et al.; Körmann, F.; Ikeda, Y.; Zargaran, A.; Sohn, S. S.: Ultrastrong and ductile CoNiMoAl medium-entropy alloys enabled by L12 nanoprecipitate-induced multiple deformation mechanisms. Journal of Materials Science & Technology 225, pp. 72 - 86 (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)

Hickel, T.; Divinski, S.; Starikov, S.; Soisson, F.; Mény, C.; Hegde, O.; Gerlitz, M.; Magnifouet, G.; Schneider, A.; Barreteau, C. et al.; Mirebeau, I.; Tran, V. T.; Förster, G. D.; Front, A.; Egorov, A.; Wilde, G.; Amara, H.; Hammerschmidt, T.; Mrovec, M.; Pierron-Bohnes, V.; Drautz, R.; Fu, C.-C.: Magnetism in iron alloys: methodological advances for thermodynamics, defects, and kinetics. International Journal of Materials Research 116 (6), pp. 474 - 525 (2025)

Sarma, D.; Pegu, D.; Saikia, U.; Sahariah, M. B.: Exploring the effect of Ti on He clustering in CuZr metallic alloy. Physica Scripta 100 (7), 075918 (2025)

Poul, M.; Huber, L.; Neugebauer, J.: Automated generation of structure datasets for machine learning potentials and alloys. npj Computational Materials 11 (1), 174 (2025)

Wu, C.; Gong, Y.; Liu, C.; Li, X.; Gizer, G.; Pistidda, C.; Körmann, F.; Ma, Y.; Neugebauer, J.; Raabe, D.: Hydrogen accommodation and its role in lattice symmetry in a TiNbZr medium-entropy alloy. Acta Materialia 288, 120852 (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)

Geng, X.; Lu, X.; Wang, Z.; Gault, B.: Rational Grain Boundary Segregation Enables Long-Term Thermally Stable, Catalytically Active, and CO-Tolerant Nanograined Metals. Advanced Science, e12730 (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)

Freysoldt, C.: Correcting for electrostatic boundary artifacts in simulations of charged systems. Workshop „Boundary Conditions for Atomistic Simulations in Macroscopic Electrochemical Cells“, part of IPAM long term program „Bridging the Gap: Transitioning from Deterministic to Stochastic Interaction Modeling in Electrochemistry“, Los Angeles, CA, USA (2025)

Schwarz, T.; Yang, J.; Shoji Aota, L.; Woods, E.; Zhou, X.; Neugebauer, J.; Todorova, M.; McCarroll, I.; Gault, B.: In-situ insights into interfacial processes at reactive liquid-solid interface during magnesium corrosion using cryo-atom probe tomography. EuroMat 2025 conference, Granada, Spain (2025)