Hostname: page-component-76fb5796d-zzh7m Total loading time: 0 Render date: 2024-04-27T23:09:42.729Z Has data issue: false hasContentIssue false
  • English
  • Français

Deriving empirical potentials for molecular ionic materials

Published online by Cambridge University Press:  05 July 2018

R. A. Jackson ,
P. A. Meenan ,
G. D. Price ,
K. J. Roberts ,
G. B. Telfer  and
P. J. Wilde
R. A. Jackson
Affiliation:
Department of Chemistry, Keele University, Keele, Staffs ST5 5BG, UK
P. A. Meenan
Affiliation:
Experimental Station, E I DuPont de Nemours & Co, Wilmington, DE 19880-0304, USA
G. D. Price
Affiliation:
Department of Geological Sciences, University College London, Gower St, London WC1E 6BT, UK
K. J. Roberts
Affiliation:
Department of Pure and Applied Chemistry, Strathclyde University, Glasgow G1 1XL, UK
G. B. Telfer
Affiliation:
Department of Pure and Applied Chemistry, Strathclyde University, Glasgow G1 1XL, UK
P. J. Wilde
Affiliation:
Department of Chemistry, Keele University, Keele, Staffs ST5 5BG, UK
Get access Rights & Permissions [Opens in a new window]

Abstract

The procedure for deriving interatomic potentials for molecular ionic materials, using empirical fitting procedures, is described. Potentials are obtained for carbonates, phosphates and perchlorates, and used to calculate crystal and lattice properties which are compared with available experimental data.

Keywords

interatomic potentialsionic materialscarbonatesphosphatesperchlorates
Type
Research Article
Information
Mineralogical Magazine , Volume 59 , Issue 397 , December 1995 , pp. 617 - 622
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

Gale, J.D. (1995a) Empirical potential derivation for ionic materials. Phil. Mag. (in press).Google Scholar
Gale, J.D. (1995ft) GULP-General Utility Lattice Program — report in preparation. Granzin, J. (1988) Refinement of the crystal structures of rubidium perchlorate and caesium perchlorate. Z. Kristallogr., 184, 157–9.Google Scholar
Haussuhl, S. (1990) Elastic and thermodynamic properties of isotypic potassium, rubidium, caesium, thallium and ammonium perchlorates, thallium tetrafluoroborate, ammonium tetrafluoroborate and barium sulphate. Z. Kristallogr., 192, 137–45.Google Scholar
Herrmann, K. and Ilge, W. (1931) X-ray investigation of the cubic modification of the perchlorates. ZKristallogr., 75, 41–66.Google Scholar
Jackson, R.A. (1990) Computer simulation of inorganic materials. In Computer Modelling of Fluids, Polymers and Solids (Catlow, C.R.A., Parker, S.C. and Allen, M.P., eds.), NATO ASI Series C, 293, 395–404 (Kluwer, Dordrecht).CrossRefGoogle Scholar
Jackson, R.A. and Price, G.D. (1992) A transferable interatomic potential for calcium carbonate. Molecular Simulation, 9, 175–7.CrossRefGoogle Scholar
Jackson, R.A., Meenan, P.A., Roberts, K.J., Telfer, G.B. and Wilde, P.J. (1995) The determination of a transferable interatomic potential for alkali perchlorates and an application to morphological modelling (in preparation).Google Scholar
Johansson, G.B. and Lindqvist, O. (1977) Potassium perchlorate. Ada Cryst., B33, 2918–9.Google Scholar
Nord, A.G. and Kierkegaard, P. (1968) The crystal structure of Mg3(PO4)2 . Ada Chimica Scandinavica, 22, 1466–74.CrossRefGoogle Scholar
Redden, MJ. and Buerger, M.J. (1969) Note on the symmetry and cell of calcium orthovanadate. ZKristallogr., 129, 459–60.CrossRefGoogle Scholar
Roux, P., Louer, D. and Bonel, G. (1978) A new crystalline form of tricalcium phosphate. Comptes Rend., 286, 549–51.Google Scholar
Wartchow, R. and Berthold, HJ. (1978) Refinement of the crystal structure of sodium perchlorate (NaClC). Z. Krystallogr., 147, 307–17.CrossRefGoogle Scholar