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Molecular Simulation Volume 9, 1992 - Issue 2
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Original Articles

Polar Solids at High Pressure: NaF

N. L. Allan School of Chemistry, University of Bristol, Cantocks Close, Bristol, BS8 1TS, UK
,
M. Braithwaite ICI Explosives Group Technical Centre, Ardeer Site, Stevenston, Ayrshire, KA20 3LN, UK
,
D. L. Cooper Department of Chemistry, University of Liverpool, P.O. Box 147, Liverpool, L69 3BX, UK
,
W. C. Mackrodt ICI Chemicals & Polymers Ltd, P.O. Box 8, The Heath, Runcorn, Cheshire, WA7 4QD, UK
&
B. Petch Department of Chemistry, University of Liverpool, P.O. Box 147, Liverpool, L69 3BX, UK
Pages 161-169 | Received 01 Feb 1992, Accepted 01 Apr 1992, Published online: 23 Oct 2006
 
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Abstract

Atomistic simulation techniques are used to obtain an equation of state for NaF at elevated temperatures and high pressures: phases with the NaCl and CsCl structures are considered. Two-body potentials and a simple shell model are employed within the quasiharmonic approximation. Calculated and theoretical isotherms and Hugoniots are compared, and other important thermodynamic properties are examined.

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