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MM: Fachverband Metall- und Materialphysik

MM 16: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 16.11: Vortrag

Dienstag, 2. April 2019, 13:00–13:15, H45

Simulations of anisotropy effects of interface energies — •Volker Mohles and Adrian A. Schratt — ICAMS, Ruhr-Universität Bochum

Grains and particles of secondary phases control numerous properties of metallic materials. For instance, the interaction between particles and grain boundaries affects recrystallization during heat treatments of manufacturing in a very sensitive manner, which in turn control the material strength and formability. In general, the interface energy of particles and grain boundaries depends on their local orientation in relation to crystallographic planes. This anisotropy strongly affects the equilibrium shapes of particles and grains, hence it can influence the overall properties. In the present contribution, new mesoscopic 2-D and 3-D front tracking simulations of grain boundaries and particle interfaces are presented in which the anisotropy of the interface energy is fully taken into account. It is demonstrated that anisotropic interface energies derived from Molecular Dynamics simulations can be used directly to simulate the resulting particle or grain shapes. The facetting observed in the mesoscopic simulations agrees very well with the corresponding MD simulations. Hence together these simulations provide a multi-scale path toward an improved quantitative understanding of recrystallization kinetics or grain growth, which, for instance, helps improving manufacturing processes of e.g. aluminium sheet. Also, the mesoscopic simulations allow to interpret anisotropic grain boundary energies directly from experimentally observed particle or grain shapes.