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Manuscript Title: GFCUBHEX: program to calculate elastic Green's functions and displacement fields for applications in atomistic simulations of defects in cubic and HCP crystals.
Authors: S.I. Golubov, X. Liu, H. Huang, C.H. Woo
Program title: GFCUBHEX
Catalogue identifier: ADOD_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 137(2001)312
Programming language: Fortran.
Computer: Dec Alpha workstation.
Operating system: UNIX.
RAM: 23M words
Keywords: Solid state physics, Defect, Cubic and hexagonal crystals, Elasticity, Crystal defects, Green's function, Displacement field, Atomistic simulation.
Classification: 7.1.

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.

Solution method:
The single integral solution is used to tabulate the orientation-dependent part of Green's tensor function. A linear interpolation between grid points is used to calculate the Green's tensor function and displacements in cubic and hexagonal crystals. Transformation of orthogonal axes is employed for calculating the same function in an arbitrary Cartesian coordinate system.

The method is valid for all cubic and hexagonal crystals independent of the magnitude of anisotropy.

Running time:
10^-6 second for all components of Green's function tensor and displacement vector per atomic pair for a given input force; time taken by the subroutine MATRIX to calculate once the set of grid points of 8 x 10^4 elements is about 20 s.

[1] J.L. Synge, The Hypercircle in Mathematical Physics: A Method for the Approximate Solution of Boundary-Value Problems, Cambridge Univ. Press, Cambridge, 1957.