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Program to calculate elastic Green's functions, displacement fields and interaction energies in cubic materials
CO02 87
Computer Physics Communications 30 (1983) 87-91 North-Holland Publishing Company
PROGRAM TO CALCULATE ELASTIC GREEN'S FUNCTIONS, DISPLACEMENT FIELDS AND INTERACTION ENERGIES IN CUBIC MATERIALS J.W. DEUTZ and H.R. SCHOBER lnstitut fiir Festki~rperforschung der Kernforschungsanlage J ~ilich, Postfach 1913, D -5170 J iilich. Fed. Rep. Germany Received 20 December 1982
Program summary Title o/program: CFCUBE Catalogue number: ACMS Computer: IBM
Nature of physical 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.
Operating system: MVS Method of solution Programming language used: FORTRAN IV
The three-dimensional Fourier integral defining the Green's function is reduced to a one-dimensional integral [1].
High speed storage required: 56 kbytes Restriction on the complexity of the problem Peripherals used: card reader, line printer
The method is valid for all cubic materials independent of the magnitude of the anisotropy.
No. of cards in combined program and test deck: 353 Typical running time 0.04 s per distance for Green's function and displacements, 0.6 s per distance for interaction energy.
Keywords: solid state, elasticity, point defect, Green's function displacement field, interaction energy
Reference [I] D.M. Barnett, Phys. Stat. Sol. (b) 49 (1972) 741.
Computer Physics Communications 30 (1983) 87-91 North-Holland Publishing Company
PROGRAM TO CALCULATE ELASTIC GREEN'S FUNCTIONS, DISPLACEMENT FIELDS AND INTERACTION ENERGIES IN CUBIC MATERIALS J.W. DEUTZ and H.R. SCHOBER lnstitut fiir Festki~rperforschung der Kernforschungsanlage J ~ilich, Postfach 1913, D -5170 J iilich. Fed. Rep. Germany Received 20 December 1982
Program summary Title o/program: CFCUBE Catalogue number: ACMS Computer: IBM
Nature of physical 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.
Operating system: MVS Method of solution Programming language used: FORTRAN IV
The three-dimensional Fourier integral defining the Green's function is reduced to a one-dimensional integral [1].
High speed storage required: 56 kbytes Restriction on the complexity of the problem Peripherals used: card reader, line printer
The method is valid for all cubic materials independent of the magnitude of the anisotropy.
No. of cards in combined program and test deck: 353 Typical running time 0.04 s per distance for Green's function and displacements, 0.6 s per distance for interaction energy.
Keywords: solid state, elasticity, point defect, Green's function displacement field, interaction energy
Reference [I] D.M. Barnett, Phys. Stat. Sol. (b) 49 (1972) 741.