Veröffentlichungen

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)

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)

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)

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)

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)

Li, Y.; Colnaghi, T.; Gong, Y.; Zhang, H.; Yu, Y.; Wei, Y.; Gan, B.; Song, M.; Marek, A.; Rampp, M. et al.; Zhang, S.; Pei, Z.; Wuttig, M.; Ghosh, S.; Körmann, F.; Neugebauer, J.; Wang, Z.; Gault, B.: Machine Learning-Enabled Tomographic Imaging of Chemical Short-Range Atomic Ordering. Advanced Materials 36 (44), 2407564 (2024)

Sasidhar, K. N.; Hamidi Siboni, N.; Mianroodi, J. R.; Rohwerder, M.; Neugebauer, J.; Raabe, D.: Enhancing corrosion-resistant alloy design through natural language processing and deep learning. Science Advances 9 (32), eadg7992 (2024)

Schwarz, T.; Yang, J.; Aota, L. S.; Woods, E.; Zhou, X.; Neugebauer, J.; Todorova, M.; McCarroll, I.; Gault, B.: Quasi-“In Situ” Analysis of the Reactive Liquid-Solid Interface during Magnesium Corrosion Using Cryo-Atom Probe Tomography. Advanced Materials 36 (32), 2401735 (2024)

Bauer, S.; Benner, P.; Bereau, T.; Blum, V.; Boley, M.; Carbogno, C.; Catlow, C. R. A.; Dehm, G.; Eibl, S.; Ernstorfer, R. et al.; Fekete, A.; Foppa, L.; Fratzl, P.; Freysoldt, C.; Gault, B.; Ghiringhelli, L. M.; Giri, S. K.; Gladyshev, A.; Goyal, P.; Hattrick-Simpers, J.; Kabalan, L.; Karpov, P.; Khorrami, M. S.; Koch, C.; Kokott, S.; Kosch, T.; Kowalec, I.; Kremer, K.; Leitherer, A.; Li, Y.; Liebscher, C.; Logsdail, A. J.; Lu, Z.; Luong, F.; Marek, A.; Merz, F.; Mianroodi, J. R.; Neugebauer, J.; Pei, Z.; Purcell, T.; Raabe, D.; Rampp, M.; Rossi, M.; Rost, J.-M.; Saal, J. E.; Saalmann, U.; Sasidhar, K. N.; Saxena, A.; Sbailo, L.; Scheidgen, M.; Schloz, M.; Schmidt, D. F.; Teshuva, S.; Trunschke, A.; Wei, Y.; Weikum, G.; Xian, R. P.; Yao, Y.; Yin, J.; Zhao, M.; Scheffler, M.: Roadmap on Data-Centric Materials Science. Modelling and Simulation in Materials Science and Engineering 32 (6), 063301 (2024)

Gopalan, H.; Rao, J.; Patil, P.; Jung, C.; Kim, S.-H.; Wolff-Goodrich, S.; Wetegrove, M.; Kruth, A.; Scheu, C.; Dehm, G. et al.; Duarte, M. J.: Influence of electrochemical hydrogen charging on the mechanical, diffusional, and interfacial properties of an amorphous alumina coating on Fe‑8 wt% Cr alloy. Journal of Materials Research 39, S. 1812 - 1821 (2024)

Felten, M.; Chaineux, V.; Zhang, S.; Tehranchi, A.; Hickel, T.; Scheu, C.; Spille, J.; Lipińska-Chwałek, M.; Mayer, J.; Berkels, B. et al.; Hans, M.; Greving, I.; Flenner, S.; Sefa, S.; Zander, D.: The effect of Laves phases and nano-precipitates on the electrochemical corrosion resistance of Mg–Al–Ca alloys under alkaline conditions. Journal of Magnesium and Alloys 12 (6), S. 2447 - 2461 (2024)

Yu, Y.; Sheskin, A.; Wang, Z.; Uzhansky, A.; Natanzon, Y.; Dawod, M.; Abdellaoui, L.; Schwarz, T.; Scheu, C.; Wuttig, M. et al.; Cojocaru-Mirédin, O.; Amouyal, Y.; Zhang, S.: Ostwald Ripening of Ag₂Te Precipitates in Thermoelectric PbTe: Effects of Crystallography, Dislocations, and Interatomic Bonding. Advanced Engineering Materials 14 (19), 2304442 (2024)

Yang, J.; Todorova, M.; Neugebauer, J.: Comparative analysis of surface phase diagrams in aqueous environment: Implicit vs explicit solvation models. The Journal of Chemical Physics 160 (16), 164715 (2024)

Chakraborty, P.; Mouton, I.; Gault, B.; Tehranchi, A.; Neugebauer, J.; Hickel, T.: Effect of Sn on stacking fault energies in zirconium and its hydrides. Physical Review Materials 8, 033605 (2024)

Zhu, L.-F.; Srinivasan, P.; Gong, Y.; Hickel, T.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles. Physical Review B 109, 094110 (2024)

Atila, A.; Bitzek, E.: Atomistic origins of deformation-induced structural anisotropy in metaphosphate glasses and its influence on mechanical properties. Journal of Non-Crystalline Solids 627, 122822 (2024)

Kim, S.-H.; Bhatt, S.; Schreiber, D. K.; Neugebauer, J.; Freysoldt, C.; Gault, B.; Katnagallu, S.: Understanding atom probe’s analytical performance for iron oxides using correlation histograms and ab initio calculations. New Journal of Physics 26 (3), 033021 (2024)

Liu, J.; Li, B.-S.; Gardner, H.; Gong, Y.; Liu, F.; He, G.; Moorehead, M.; Parkin, C.; Couet, A.; Wilkinson, A. J. et al.; Armstrong, D. E. .: Origin of age softening in the refractory high-entropy alloys. Science Advances 9 (49), eadj1511 (2024)

Pan, Z.; Atila, A.; Bitzek, E.; Wondraczek, L.: Topology of anisotropic glasses from persistent homology analysis. Journal of Non-Crystalline Solids 627, 122801 (2024)

Surendralal, S.; Todorova, M.; Neugebauer, J.: Laterally Resolved Free Energy Profiles and Vibrational Spectra of Chemisorbed H Atoms on Pt(111). Journal of Chemical Theory and Computation 20 (5), S. 2192 - 2201 (2024)