Computer simulation of an edge dislocation in anthracene crystals

Abstract

The equilibrium configuration for the core of a (010)(001) edge dislocation in an anthracene crystal has been calculated using the atom-atom potential method. A boundary condition has been examined in which molecular rotations were taken into account together with translational displacements on the basis of anisotropic elasticity. The dislocation had a spread-out shear misfit, and the width of the Burgers vector density at half peak height reached 6.2 times the magnitude of the Burgers vector.