Beyond the point defect limit: Simulation methods for solid solutions and highly disordered systems

@inproceedings{Allan2004BeyondTP,
  title={Beyond the point defect limit: Simulation methods for solid solutions and highly disordered systems},
  author={Neil L. Allan and Gd Barrera and Mikhail Yu. Lavrentiev and Colin L Freeman and Ilian T. Todorov and John A. Purton},
  year={2004}
}
We discuss how two techniques, based on (1) lattice statics/lattice dynamics simulations and (2) Monte Carlo methods may be used to calculate the thermodynamic properties of solid solutions and highly disordered systems. The lattice statics/lattice dynamics calculations involve a full free-energy structural optimization of each of a number of configurations, followed by thermodynamic averaging. The Monte Carlo simulations include the explicit interchange of cations and use the semigrand… CONTINUE READING