COMPUTER SIMULATION OF MINERAL SOLID SOLUTIONS

Abstract

We discuss how two techniques, based on (1) lattice dynamics (lattice statics) simulations and (2) Monte Carlo methods may be used to calculate the thermodynamic properties of solid solutions and highly disordered systems. The lattice dynamics calculations involve a full free-energy structural optimisation of each of a number of configurations, followed by thermodynamic averaging. The Monte Carlo simulations include the explicit interchange of cations and use the semi-grand canonical ensemble for chemical potential differences. Both methods are readily applied to high pressures and elevated temperatures without the need for any new parameterisation. We discuss the application of the Monte Carlo technique to the study of surfaces. A range of examples, including binary oxides, spinels, carbonates and surface segregation, is used to illustrate the methods. © 2005 Elsevier B.V. All rights reserved.