Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

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Manuscript Title: Program to calculate elastic Green's functions, displacement fields
and interaction energies in cubic materials. | ||

Authors: J.W. Deutz, H.R. Schober | ||

Program title: GFCUBE | ||

Catalogue identifier: ACMS_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 30(1983)87 | ||

Programming language: Fortran. | ||

Computer: IBM 3033. | ||

Operating system: MVS. | ||

RAM: 56K words | ||

Word size: 8 | ||

Keywords: Solid state physics, Defect, Elasticity, Point defect, Green's function Displacement field, Interaction energy. | ||

Classification: 7.1. | ||

Nature of problem:In linear elasticity theory a continuous medium is characterized by its Green's function. In the static case this Green's function can be calculated by a one dimensional integration. Also calculated are the first two derivatives yielding displacement fields and interaction energies of point defects. | ||

Solution method:The three-dimensional Fourier integral defining the Green's function is reduced to a one-dimensional integral. | ||

Restrictions:The method is valid for all cubic materials independent of the magnitude of the anisotropy. | ||

Running time:0.04 s per distance for Green's function and displacements, 0.6 s per distance for interaction energy. |

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