Karsten Albe

TL;DR: In this paper, a method for extracting dislocation lines from atomistic simulation data in a fully automated way is described, which is called dislocation extraction algorithm (DXA), which generates a geometric description of dislocations lines contained in an arbitrary crystalline model structure.

TL;DR: In this article, an analytical bond-order potential for silicon, carbon, and silicon carbide is presented, which has been optimized by a systematic fitting scheme, and is built on three independently fitted potentials for the interaction of silicon and carbon.

TL;DR: In this paper, the generalized gradient approximation (GGA) with empirical self-interaction corrections was applied to correct for the overestimation of covalency intrinsic to GGA-DFT calculations.

TL;DR: In this paper, Jin et al. considered purely stress-driven interactions between 60° non-screw lattice dislocation and coherent twin boundary (CTB) via molecular dynamics simulations for three face-centered cubic (fcc) metals, Cu, Ni and Al.

TL;DR: In this paper, the interaction between screw dislocations and coherent twin boundaries has been studied by means of molecular dynamics simulations for Al, Cu and Ni, and it was shown that screw dislocation approaching the coherent twin boundary from one side may either propagate into the adjacent twin grain by cutting through the boundary or it may dissociate within the boundary plane.