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

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posted on 06.12.2019 by S.I. Golubov, Xiangli Liu, Hanchen Huang, C.H. Woo
Abstract 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. ... Title of program: GFCUBHEX Catalogue Id: ADOD_v1_0 Nature of problem In linear elasticity theory, displacement fields caused by a point force pattern can be expressed by the elastic Green's tensor function for an infinite medium. It can be calculated using an exact single integral solution [1]. However, the exact calculation is prohibitively expensive for molecular dynamics simulations. Versions of this program held in the CPC repository in Mendeley Data ADOD_v1_0; GFCUBHEX; 10.1016/S0010-4655(01)00157-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)