Ionic halides and oxides at high pressure: calculated Hugoniots, isotherms and thermal pressures

Abstract

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 (∂p/∂T)_v(=αK_T), is investigated and the implications for ‘universal’ equations of state are discussed.