Publications

Geng, X.; Lu, X.; Mei, Z.; Wang, Z.; Gault, B.: Decoding Short-Range Order in Amorphous Two-Dimensional Nanosheets for Efficient and Durable Ampere-Level Seawater Electrolysis: A Case Study of Amorphous Ni(OH)₂. Advanced Energy Materials, e04584 (2025)

Giron, S.; Polin, N.; Adabifiroozjaei, E.; Yang, Y.; Maccari, F.; Kovács, A.; Almeida, T.; Ohmer, D.; Üstüner, K.; Saxena, A. et al.; Katter, M.; Radulov, I.; Freysoldt, C.; Dunin-Borkowski, R.; Farle, M.; Durst, K.; Zhang, H.; Alff, L.; Ollefs, K.; Xu, B.-X.; Gutfleisch, O.; Molina-Luna, L.; Gault, B.; Skokov, K.: Identifying grain boundary and intragranular pinning centres in Sm₂(Co,Fe,Cu,Zr)₁₇ permanent magnets to guide performance optimisation. Nature Communications 16 (1), 11335 (2025)

Hachet, G.; Wei, S.; Tehranchi, A.; Dong, X.; Lestang, J.; Zhang, A.; Sun, B.; Zaefferer, S.; Gault, B.; Ponge, D. et al.; Raabe, D.: Protection of metal interfaces against hydrogen-assisted cracking. Nature Communications 16 (1), 11032 (2025)

Przybilla, T.; Xie, Z.; Prakash, A.; Thiess, E.; Niekiel, F.; Apeleo Zubiri, B.; Mačković, M.; Schweizer, P.; Guenole, J.; Kelly, S. et al.; Bale, H.; Wang, D.; Sandfeld, S.; Bitzek, E.; Spiecker, E.: Revealing nanoscale plasticity of metallic nanosponges with correlative and scale-bridging 3D microscopy and modelling. Communications Materials 6 (1), 204 (2025)

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)

Alvi, S. M. A. A.; Janssen, J.; Khatamsaz, D.; Perez, D.; Allaire, D.; Arróyave, R.: Hierarchical Gaussian process-based Bayesian optimization for materials discovery in high entropy alloy spaces. Acta Materialia 289, 120908 (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)

Bayerlein, B.; Waitelonis, J.; Birkholz, H.; Jung, M.; Schilling, M.; v. Hartrott, P.; Bruns, M.; Schaarschmidt, J.; Beilke, K.; Mutz, M. et al.; Nebel, V.; Königer, V.; Beran, L.; Kraus, T.; Vyas, A.; Vogt, L.; Blum, M.; Ell, B.; Chen, Y.-F.; Waurischk, T.; Thomas, A.; Durmaz, A. R.; Ben Hassine, S.; Fresemann, C.; Dziwis, G.; Nasrabadi, H. B.; Hanke, T.; Telong, M.; Pirskawetz, S.; Kamal, M.; Bjarsch, T.; Pähler, U.; Hofmann, P.; Leemhuis, M.; Özçep, Ö.; Meyer, L.-P.; Skrotzki, B.; Neugebauer, J.; Wenzel, W.; Sack, H.; Eberl, C.; Portella, P. D.; Hickel, T.; Mädler, L.; Gumbsch, P.: Concepts for a Semantically Accessible Materials Data Space: Overview over Specific Implementations in Materials Science. Advanced Engineering Materials 27 (8), 2401092 (2025)