Computer simulation Monte Carlo methods Ab initio density functional calculations Alloys Cluster variation methods Crystal atomic structure Embedded atom method Hamiltonians High pressure effects High temperature effects Ionic relaxation Lattice vibrations Lime Magnesia Manganese compounds Manganese oxide Palladium Phase diagrams Probability density function Relaxation processes Rhodium Semigrand-canonical ensemble simulation Solid solutions Structural distortion Thermal effects Thermodynamic properties article calcium dynamics energy