Publications of the Microstructure & Mechanics group

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

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)

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)

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)

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, pp. 1812 - 1821 (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)

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

Hieke, S. W.; Frank, A.; Duarte, M. J.; Gopalan, H.; Patil, P.; Wetegrove, M.; Rohloff, M.; Kruth, A.; Pistidda, C.; Dornheim, M. et al.; Taube, K.; Dehm, G.; Scheu, C.: Stability and Failure Mechanisms of Al₂O₃|Al Bilayer Coatings Exposed to 300 Bar Hydrogen at 673 K. Advanced Engineering Materials 26 (4), 2300619 (2024)

Freter, L.; Lymperakis, L.; Schnedler, M.; Eisele, H.; Jin, L.; Liu, J.; Sun, Q.; Dunin-Borkowski, R. E.; Ebert, P.: Composition dependence of intrinsic surface states and Fermi-level pinning at ternary AlxGa1−xN m-plane surfaces. Journal of Vacuum Science & Technology A 42 (2), 023202 (2024)

Tian, C.; Ma, Y.; Ghafarollahi, A.; Patil, P.; Dehm, G.; Bitzek, E.; Rasiński, M.; Best, J. P.: Segregation-enhanced grain boundary embrittlement of recrystallised tungsten evidenced by site-specific microcantilever fracture. Acta Materialia 259, 119256 (2023)

Xie, Z.; Chauraud, D.; Atila, A.; Bitzek, E.; Korte-Kerzel, S.; Guénolé, J.: Thermally activated nature of synchro-Shockley dislocations in Laves phases. Scripta Materialia 235, 115588 (2023)

Ganisetti, S.; Atila, A.; Guénolé, J.; Prakash, A.; Horbach, J.; Wondraczek, L.; Bitzek, E.: The origin of deformation induced topological anisotropy in silica glass. Acta Materialia 257, 119108 (2023)

Xie, Z.; Chauraud, D.; Atila, A.; Bitzek, E.; Korte-Kerzel, S.; Guénolé, J.: Unveiling the mechanisms of motion of synchro-Shockley dislocations in Laves phases. Physical Review Materials 7, 053605 (2023)

Starikov, S.; Smirnova, D.: Details of structure transformations in pure uranium and U-Mo alloys: Insights from classical atomistic simulation. Journal of Nuclear Materials 576, 154265 (2023)

Poul, M.; Huber, L.; Bitzek, E.; Neugebauer, J.: Systematic atomic structure datasets for machine learning potentials: Application to defects in magnesium. Physical Review B 107, 104103 (2023)

Vaid, A.; Zaiser, M.; Bitzek, E.: Atomistic Simulations of Dislocation-Void Interactions in Concentrated Solid Solution Alloys. Metals 13 (10), 1655 (2023)

Patil, P.; Lee, S.; Dehm, G.; Brinckmann, S.: Influence of crystal orientation on twinning in austenitic stainless-steel during single micro-asperity tribology and nanoindentation. WEAR 504-505, 204403 (2022)

Vaid, A.; Wei, D.; Bitzek, E.; Nasiri, S.; Zaiser, M.: Pinning of extended dislocations in atomically disordered crystals. Acta Materialia 236, 118095 (2022)

Webler, R.; Baranova, P. N.; Karewar, S.; Möller, J. J.; Neumeier, S.; Göken, M.; Bitzek, E.: On the influence of Al-concentration on the fracture toughness of NiAl: Microcantilever fracture tests and atomistic simulations. Acta Materialia 234, 117996 (2022)