Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acms_v1_0.gz(4 Kbytes)|
|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_0|
Distribution 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.|
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.
The three-dimensional Fourier integral defining the Green's function is reduced to a one-dimensional integral.
The method is valid for all cubic materials independent of the magnitude of the anisotropy.
0.04 s per distance for Green's function and displacements, 0.6 s per distance for interaction energy.
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