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MM: Fachverband Metall- und Materialphysik

MM 39: Phase Transformations: Simulation and Machine Learning

MM 39.5: Talk

Thursday, March 30, 2023, 12:45–13:00, SCH A 215

Atomic cluster expansion for modelling of transition metal carbide systems — •Minaam Qamar, Matous Mrovec, Yury Lysogoroskiy, and Ralf Drautz — ICAMS, Ruhr University Bochum, Bochum, Germany

Atomic cluster expansion (ACE) provides an alternative to classical and machine learning potentials by modelling the local environment of an atom with a mathematically complete descriptor. We present an ACE potential for the Mo-C system, which is parametrized over an exhaustive dataset of important phases an defect structures. The resulting ACE is shown to be accurate with respect to the DFT reference data and computationally efficient which allows us to perform large scale finite temperature applications.