Computer Modelling of Minerals

  1. Robert N. Schock
  1. C.R.A. Catlow and
  2. S.C. Parker

Published Online: 18 MAR 2013

DOI: 10.1029/GM031p0026

Point Defects in Minerals

Point Defects in Minerals

How to Cite

Catlow, C.R.A. and Parker, S.C. (1985) Computer Modelling of Minerals, in Point Defects in Minerals (ed R. N. Schock), American Geophysical Union, Washington, D. C.. doi: 10.1029/GM031p0026

Author Information

  1. Department of Chemistry, University College London, London wC1H 0AJ, United Kingdom

Publication History

  1. Published Online: 18 MAR 2013
  2. Published Print: 1 JAN 1985

ISBN Information

Print ISBN: 9780875900568

Online ISBN: 9781118664070

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Keywords:

  • Mineralogical chemistry—Congresses;
  • Crystals—Defects—Congresses

Summary

We review briefly the methodology and achievements of computer simulation techniques in modelling structural and defect properties of inorganic solids. Special attention is paid to the role of interatomic potentials in such studies. We discuss the extension of the techniques to the modelling of minerals, and describe recent results on the study of structural properties of silicates. In a paper of this length, it is not possible to give a comprehensive survey of this field. We shall concentrate on the recent work of our own group. The reader should consult Tossell (1977), Gibbs (1982), and Busing (1970) for examples of other computational studies of inorganic solids. The techniques we discuss are all based on the principle of energy minimization. Simpler, “bridge-buildingrdquo; procedures, based on known bond-lengths, of which distance least squares (DLS) techniques are the best known are discussed, for example, in Dempsey and Strens (1974).