Ionic halides and oxides at high pressure: calculated Hugoniots, isotherms and thermal pressures
- 1 January 1993
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 89 (24) , 4369-4374
- https://doi.org/10.1039/ft9938904369
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(=αKT), is investigated and the implications for ‘universal’ equations of state are discussed.Keywords
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