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Manuscript Title: A programming package for the study of high angle grain boundaries by using TEM.
Authors: G.L. Bleris, Th. Karakostas, P. Delavignette
Program title: GB1, GB2, GB3
Catalogue identifier: AAOS_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 28(1983)287
Programming language: Fortran.
Computer: UNIVAC 1106.
RAM: 9K words
Word size: 36
Keywords: Solid state physics, Grain boundaries, Defect, Coincidence site lattice, Polycrystalline material, Transmission electron Microscopy, Experiment.
Classification: 7.1, 7.4.

Nature of problem:
The study of grain boundaries by means of TEM requires first the characterization of the bicrystal, that is, the determination of the rotation relationship between the two crystals, and second the identification of the grain boundary, that is, the CSL which can be attributed to this rotation relationship. The theoretical and the experimental methods which should follow for such a study have already been published.

Solution method:
The rotation operation between two grains is defined from electron diffraction patterns. The equivalent descriptions due to the symmetries are computed by matrix calculations. One of these descriptions is compared with operations leading to coincidence site lattices which are defined by integer variable analysis. The comparison between experimental and theoretical rotation operations is obtained from their matrix product taking into account the small angle criterion.

Running time:
The running time (CPU time) for the test run of GB1 is approximately 14 s and for GB3 20 s for the cubic case and 14 s for the hexagonal case. The running time of GB2 depends on the number of the parameters alpha and their maximum value. In the test run the running time of the larger example is about 3 min.