|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Spatio-temporal Scale-bridging: from Atomistics to Mesoscale
||Multiscale Model for Interlayer Dislocations in Bilayer Material
||Shuyang Dai, Yang Xiang, David J. Srolovitz
|On-Site Speaker (Planned)
In this paper, we present a multiscale model to describe the interlayer dislocations in bilayer materials. The bilayer material is divided into two sheets; the in-plane deformation and out-of-plane buckling of each sheet can be described by classical linear elastic theory. The interaction between two sheets is described by 3-dimensional generalized stacking-fault energy (GSFE) which obtained from first principle calculation based upon the disregistry between two sheets. The force balance between these two contributions determines the structure a bilayer with a. We apply this approach to determine the structure and energetics of four interlayer dislocations in bilayer graphene. A pronounced buckling is formed at the position of partial dislocation. The dislocation core width in buckled structure decreases as the increase of edge component of its Burgers vector, which is different from the flat case. The results from our multiscale model are in excellent quantitative match to the atomistic results.
||Planned: A print-only volume