Journal Article (611)

21.
Journal Article
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)
22.
Journal Article
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)
23.
Journal Article
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)
24.
Journal Article
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)
25.
Journal Article
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)
26.
Journal Article
Ghosh, S.; Ueltzen, K.; George, J.; Neugebauer, J.; Körmann, F.: Chemical ordering and magnetism in face-centered cubic CrCoNi alloy. npj Computational Materials 10 (1), 284 (2024)
27.
Journal Article
Hachet, G.; Tehranchi, A.; Shi, H.; Prabhakar, J. M.; Wei, S.; Angenendt, K.; Zaefferer, S.; Gault, B.; Sun, B.; Ponge, D. et al.; Raabe, D.: Segregation at prior austenite grain boundaries: The competition between boron and hydrogen. International Journal of Hydrogen Energy 95, pp. 734 - 746 (2024)
28.
Journal Article
Xu, X.; Zhang, X.; Bitzek, E.; Schmauder, S.; Grabowski, B.: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials. Acta Materialia 281, 120423 (2024)
29.
Journal Article
Zhu, L.-F.; Körmann, F.; Chen, Q.; Selleby, M.; Neugebauer, J.; Grabowski, B.: Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW. npj Computational Materials 10 (1), 274 (2024)
30.
Journal Article
Janßen, J.; Makarov, E.; Hickel, T.; Shapeev, A. V.; Neugebauer, J.: Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations. npj Computational Materials 10 (1), 263 (2024)
31.
Journal Article
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)
32.
Journal Article
Liu, C.; Rao, J.; Sun, Z.; Lu, W.; Best, J. P.; Li, X.; Xia, W.; Gong, Y.; Wei, Y.; Zhang, B. et al.; Ding, J.; Wu, G.; Ma, E.: Near-theoretical strength and deformation stabilization achieved via grain boundary segregation and nano-clustering of solutes. Nature Communications 15, 9283 (2024)
33.
Journal Article
Geng, X.; Vega-Paredes, M.; Wang, Z.; Ophus, C.; Lu, P.; Ma, Y.; Zhang, S.; Scheu, C.; Liebscher, C.; Gault, B.: Grain boundary engineering for efficient and durable electrocatalysis. Nature Communications 15, 8534 (2024)
34.
Journal Article
Pei, Z.; Gong, Y.; Liu, X.; Yin, J.: Designing complex concentrated alloys with quantum machine learning and language modeling. Matter 7, pp. 3433 - 3446 (2024)
35.
Journal Article
Deißenbeck, F.; Surendralal, S.; Todorova, M.; Wippermann, S. M.; Neugebauer, J.: Revealing the Reaction Pathway of Anodic Hydrogen Evolution at Magnesium Surfaces in Aqueous Electrolytes. Journal of the American Chemical Society 146 (44), pp. 30314 - 30319 (2024)
36.
Journal Article
Sevlikar, S. V.; Muralikrishna, G. M.; Gaertner, D.; Starikov, S.; Brink, T.; Scheiber, D.; Smirnova, D.; Irmer, D.; Tas, B.; Esin, V. A. et al.; Razumovskiy, V. I.; Liebscher, C.; Wilde, G.; Divinski, S. V.: Grain boundary diffusion and segregation of Cr in Ni Σ11(1̄13)[110] bicrystals: Decoding the role of grain boundary defects. Acta Materialia 278, 120229 (2024)
37.
Journal Article
Xie, Z.; Chauraud, D.; Bitzek, E.; Korte-Kerzel, S.; Guénolé, J.: On the Temperature and Composition Dependence of Non-basal Stacking Faults in C14 Laves Phases. Advanced Engineering Materials 26 (20), 2400885 (2024)
38.
Journal Article
Tehranchi, A.; Zhang, S.; Zendegani, A.; Scheu, C.; Hickel, T.; Neugebauer, J.: Metastable defect phase diagrams as roadmap to tailor chemically driven defect formation. Acta Materialia 277, 120145 (2024)
39.
Journal Article
Pei, Z.; Yin, J.; Neugebauer, J.; Jain, A.: Towards the holistic design of alloys with large language models. Nature Reviews Materials 9 (12), pp. 840 - 841 (2024)
40.
Journal Article
Gault, B.; Saksena, A.; Sauvage, X.; Bagot, P.; Aota, L. S.; Arlt, J.; Belkacemi, L. T.; Boll, T.; Chen, Y.-S.; Daly, L. et al.; Djukic, M.; Douglas, J.; Duarte, M. J.; Felfer, P. J.; Forbes, R.; Fu, J.; Gardner, H.; Gemma, R.; Gerstl, S. S. A.; Gong, Y.; Hachet, G.; Jakob, S.; Jenkins, B. M.; Jones, M. E.; Khanchandani, H.; Kontis, P.; Krämer, M.; Kühbach, M.; Marceau, R. K. W.; Mayweg, D.; Moore, K.; Nallathambi, V.; Ott, B.; Poplawsky, J. D.; Prosa, T.; Pundt, A.; Saha, M.; Schwarz, T.; Shang, Y.; Shen, X.; Vrellou, M.; Yu, Y.; Zhao, Y.; Zou, B.: Towards Establishing Best Practice in the Analysis of Hydrogen and Deuterium by Atom Probe Tomography. Microscopy and Microanalysis 30 (6), pp. 1205 - 1220 (2024)
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