SKM 2023 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 15: Topical Session: Fundamentals of Fracture – Atomistic Studies of Fracture
MM 15.5: Vortrag
Dienstag, 28. März 2023, 11:45–12:00, SCH A 216
Development of machine learning interatomic potentials for far-from-equilibrium states: a case study of deformation mechanisms in ceramics — •Shuyao Lin1, Davide Sangiovanni2, Lars Hultman2, and Nikola Koutna1 — 1Technical University of Vienna, Institute of Materials Science and Technology, A-1060, Vienna, Austria — 2Linköping University, Department of Physics, SE-58183, Linköping, Sweden
Besides the high chemical stability, the applications of ceramic-based materials into the coating technology require not only high strength but also ductility, a combination of properties necessary for material’s resistance to crack growth. The mechanical properties of ceramic materials are dominated by both their movement and interactions. In this talk, we study mechanical response of selected ceramics, including transition metal diborides and nitrides. First, ab initio molecular dynamics simulations (AIMD) are employed to model tensile deformation along main crystallographic directions and under extreme high temperatures with fluid status. Then we develop machine learning interatomic potentials within the moment tensor potential (MTP) framework. The potentials are thoroughly tested and validated against AIMD stress-strain curves. With the aid of newly developed potentials, we carry out large-scale simulations during which the ceramics are continuously loaded and can shrink due to Poisson contractions. The observed deformation mechanisms are described and compared to those present in the small-scale training data.