Berlin 2018 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 27: Poster Session I

MM 27.21: Poster

Tuesday, March 13, 2018, 18:30–19:45, Poster E

Concept to describe grain boundary properties depending on misorientation and inclination — •Volker Mohles and Adrian A. Schratt — Interdisciplinary Centre for Advanced Materials Simulation ICAMS, Ruhr-Universität Bochum, Bochum, Germany

In order to characterize the geometry of a grain boundary (GB) in three dimensions, essentially five independent parameters are needed, for instance three angles for the grain misorientation and two for the GB inclination. In order to enable mesoscopic simulations of GB motion with the ability to cover virtually all GBs, a functional description of the GB energy must be chosen, ideally based on a database of pre-calculated energy values. While the orientations of all grains in a mesoscopic GB simulation can be chosen in a discrete manner (using fixed points in a database), it is desirable to have a continuous description of the energy dependence with respect to the GB plane orientation in order to allow unrestricted GB motion. This description must account for the specific symmetries and cusps imposed by the GB plane orientation in relation to the crystal orientations of both pertaining grains. For such a five parameter description, a concept is introduced and discussed with respect to the expected ability to utilize (interpolate) existing or newly simulated data points (e.g. energy values from molecular dynamics simulations), which are discrete in nature, in macroscopic continuous models.