IONIC HALIDES AND OXIDES AT HIGH-PRESSURE - CALCULATED HUGONIOTS, ISOTHERMS AND THERMAL PRESSURES

Atomistic simulations, incorporating two-body electron-gas potentials and a simple shell model, are used to calculate Hugoniots and isotherms for a range of representative halides and oxides formed by elements in Groups 1 and 2. Results are reported for the systems LiF, LiCl, NaCl, KCl, CaO, SrO and Li2O. Where appropriate, the rock-salt (B1)-CsCl (B2) phase transition is examined. The variation with temperature and pressure of the quantity (partial derivative p/partial derivative T)v(= alphaK(T)), is investigated and the implications for 'universal' equations of state are discussed.