Ionic solids at high pressures and elevated temperatures: MgO (periclase)
- 1 November 1991
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 95 (9) , 6792-6799
- https://doi.org/10.1063/1.461517
Abstract
An equation of state for MgO is calculated for conditions of high pressure and temperature using atomistic simulations within the quasiharmonic approximation with two-body potentials and a simple shell model. It is shown that experimental Hugoniot data can be reproduced accurately; other important properties are also examined including various quantities of geophysical interest. Results for the Helmholtz free energy and internal energy surfaces A(V,T) and U(V,T) are presented in parametrized form.Keywords
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