Publications
A. A. Schratt, I. Steinbach, V. Mohles, Grain boundary energy landscape from the shape analysis of synthetically stabilized embedded grains Computational Materials Science 193 110384 (2021) abstract
J. Kundin, H. Farhandi, K. P. Ganesan, et al. Phase-field modeling of grain growth in presence of grain boundary diffusion and segregation in ceramic matrix mini-composites Computational Materials Science 190 110295 (2021) abstract
A. Azócar Guzmán, J. Jeon, A. Hartmaier, et al. Hydrogen embrittlement at cleavage planes and grain boundaries in bcc iron—revisiting the first-principles cohesive zone model Materials 13 5785 (2020) abstract
M. A. Korneva, S. Starikov, A. P. Zhilyaev, et al. Atomistic modeling of grain boundary migration in nickel Advanced Engineering Materials 22 2000115 (2020) abstract
A. A. Schratt, V. Mohles, Efficient calculation of the ECO driving force for atomistic simulations of grain boundary motion Computational Materials Science 182 109774 (2020) abstract
Z. Wang, J. Zhang, G. Li, et al. Anisotropy‑related machining characteristics in ultra‑precision diamond cutting of crystalline copper Nanomanufacturing and Metrology 3 123–132 (2020) abstract
H. F. M. A. Salama, J. Kundin, O. Shchyglo, et al. Role of inclination dependence of grain boundary energy on the microstructure evolution during grain growth Acta Materialia 188 641-651 (2020) abstract
S. Starikov, M. Mrovec, R. Drautz, Study of grain boundary self-diffusion in iron with different atomistic models Acta Materialia 188 560-569 (2020) abstract
V. Mohles, 3-D front tracking model for interfaces with anisotropic energy Computational Materials Science 176 109534 (2020) abstract
Z. Wang, J. Zhang, G. Li, et al. Towards an understanding of grain boundary step in diamond cutting of polycrystalline copper Journal of Materials Processing Technology 276 116400 (2020) abstract
X. Huang, R. Janisch, Partitioning of interstitial segregants during decohesion: a DFT case study of the Σ3 symmetric tilt grain boundary in ferritic steel Materials 12 2971 (2019) abstract
A. P. A. Subramanyam, A. Azócar Guzmán, S. Vincent, et al. Ab initio study of the combined effects of alloying elements and H on grain boundary cohesion in ferritic steels Metals 9 291 (2019) abstract
F. Emeis, M. Peterlechner, S. V. Divinski, et al. Grain boundary engineering parameters for ultrafine grained microstructures: Proof of principles by a systematic composition variation in Cu-Ni system Acta Materialia 150 262-272 (2018) abstract
V.I. Razumovskiy, S. V. Divinski, L. Romaner, Solute segregation in Cu: DFT vs. experiment Acta Materialia 147 122-132 (2018) abstract
U. Krupp, K. Jahns, K. Balinski, et al. Numerical analysis of diffusion-controlled internal corrosion by the cellular automata approach Defect and Diffusion Forum 383 51-58 (2018) abstract
M. Kanani, A. Hartmaier, R. Janisch, The shear instability energy: A new parameter for materials design? Modelling and Simulation in Materials Science and Engineering 25 075009 (2017) abstract
L. Huber, B. Grabowski, M. Militzer, et al. Ab initio modelling of solute segregation energies to a general grain boundary Acta Materialia 132 138-148 (2017) abstract
D. Gaertner, G. Wilde, S. V. Divinski, Grain boundary diffusion and segregation of 57Co in high-purity copper: Radiotracer measurements in B and C diffusion regimes Acta Materialia 127 407-415 (2017) abstract
H. Dette, J. Gösmann, C. Greiff, et al. Efficient sampling in materials simulation - Exploring the parameter space of grain boundaries Acta Materialia 125 145-155 (2017) abstract
K. Jahns, M. Landwehr, J. Wübbelmann, et al. Modelling of intergranular oxidation by the cellular automata approach Oxidation of Metals 87 285-295 (2017) abstract
J. Zhang, C. Begau, L. Geng, et al. Atomistic investigation of wear mechanisms of a copper bi-crystal Wear 332-333 941-948 (2015) abstract
H. Kim, S. G. Kim, W. Dong, et al. Phase-field modeling for 3D grain growth based on a grain boundary energy database Modelling and Simulation in Materials Science and Engineering 22 034004 (2014) abstract
F. Otto, G. B. Viswanathan, E. Payton, et al. On the effect of grain boundary segregation on creep and creep rupture Acta Materialia 60 2982–2998 (2012) abstract
X. Zeng, A. Hartmaier, Modeling size effects on fracture toughness by dislocation dynamics Acta Materialia 58 301-310 (2010) abstract
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