GFCUBHEX : program to calculate elastic Green's functions and displacement fields for applications in atomistic simulations of defects in cubic and HCP crystals

摘要

GFCUBHEX is a program that calculates Green's tensor function and displacement fields for a point force in cubic and hexagonal crystals based on an exact single integral solution (Synge, 1957). Linear interpolation between grid points is used to speed up calculations of the orientation-dependent part of the Green's function. The program can be used to calculate the Green's function and the displacement field in atomistic simulations with an arbitrary choice of orthogonal coordinate system.