Formation and structure of misfit dislocations

Abstract

We report here theoretical observations of the evolution of core structure of well-defined misfit dislocations arising from the spontaneous decomposition of highly strained coherent interfaces in a fcc bicrystal. We use a finely stepped energy-minimization technique and Lennard-Jones pair potential, which allowed Burgers-circuit construction and core-structure analysis. Simulations were made for (111) and (001) interfaces, which produced 60\ifmmode^\circ\else\textdegree\fi{} and edge dislocations, respectively. The atomic configurations produced were consistent with those expected from the elasticity theory.