[SY-I6] Symposium I-6

[SY-I6] Multiscale model for the structure and energy of low-angle general grain boundaries in Al, Cu and Ni

^○Shuyang Dai¹, Yang Xiang², David Joseph Srolovitz³ (1.Wuhan University, China, 2.Hong Kong University of Science and Technology, Hong Kong, 3.University of Pennsylvania, United States of America)

We present a multiscale model to describe the structure and the energetics for various grain boundaires. The model incorporates both the anisotropy elasticity in each grain and the first-principle calculation informed interaction between two grains across the grain boundary, i.e., the generalized stacking-fault energy based upon the disregistry. The force balance between these two contributions determines the structure. We apply this approach to determine the structure and energetics of several twist grain boudnaries and tilt grain boundaries in FCC metals such as Cu, Al and Ni.