Computer Modelling of Minerals
- Robert N. Schock
Published Online: 18 MAR 2013
Copyright 1985 by the American Geophysical Union.
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
- Published Online: 18 MAR 2013
- Published Print: 1 JAN 1985
Print ISBN: 9780875900568
Online ISBN: 9781118664070
- Mineralogical chemistry—Congresses;
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).