Hostname: page-component-7c8c6479df-p566r Total loading time: 0 Render date: 2024-03-28T19:45:12.725Z Has data issue: false hasContentIssue false

Advances in computer modelling of mineral properties

Published online by Cambridge University Press:  05 July 2018

Simon A. T. Redfern*
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK

Extract

The following six papers were presented at a meeting, held in September 1994, which reviewed some of the recent advances in the application of computational methods to mineralogy. Talks covered the developing and challenging field of ab initio quantum mechanical computations as well as new applications and insights afforded by the use and refinement of the more established methods of empirical simulation and modelling. The former attempt to solve Schrdinger's equation for the material in question, and in doing so determine the energy surface and electronic structure. The latter use parameterized interatomic potentials to describe the energy of interaction between pairs or groups of atoms, the parameters typically derived either by fitting to the results of quantum mechanical calculations of small clusters, or empirically determined from fitting to the known physical properties of crystals (e.g. to the elastic constants, structural parameters or dielectric constants). A certain rivalry and antipathy occasionally surfaces between computational theorists from either camp.

Type
Research Article
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 1995

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Dolin, S.P. and Sherman, D.M. (1994) Survey of quantum chemistry and methods used to calculate the electronic structures of minerals. In: Marfunin, A.S. (ed.) Composition, structure, and properties of mineral matter: concepts, results and problems. Advanced Mineralogy, 1, Springer-Verlag, Berlin.Google Scholar
Dove, M.T. (1988) Molecular dynamics simulations in the solid state sciences. In: Salje, E.K.H. (ed.) Physical properties and thermodynamic behaviour of minerals. NATO ASI Series C, Vol, 225, Reidel, Dordrecht.Google Scholar
Price, G.D. and Parker, S.C. (1988) The computer simulation of the lattice dynamics of silicates. In: Salje, E.K.H. (ed.) Physical properties and thermodynamic behaviour of minerals. NATO ASI Series C, Vol. 225.CrossRefGoogle Scholar
Price, G.D. and Urusov, V.S. (1994) Computer simulation of crystal structures. In: Marfunin, A.S. (ed.) Composition, structure, and properties of mineral matter: concepts, results and problems. Advanced Mineralogy, 1, Springer-Verlag, Berlin.Google Scholar
Tossell, J.A. (1995) Mineral surfaces: theoretical approaches. In: Vaughan, D.J. and Pattrick, R.A.D. (eds.) Mineral Surfaces. The Mineralogical Society Series, Vol. 5, Chapman and Hall, London.Google Scholar
Winkler, B., Dove, M.T. and Leslie, M. (1991) Static lattice energy minimization and lattice dynamics calculations on aluminosilicate minerals. Amer. Mineral., 76, 313–31.Google Scholar