Nl. Allan et al., IONIC HALIDES AND OXIDES AT HIGH-PRESSURE - CALCULATED HUGONIOTS, ISOTHERMS AND THERMAL PRESSURES, Journal of the Chemical Society. Faraday transactions, 89(24), 1993, pp. 4369-4374
Citations number
36
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Atomistic simulations, incorporating two-body electron-gas potentials
and a simple shell model, are used to calculate Hugoniots and isotherm
s for a range of representative halides and oxides formed by elements
in Groups 1 and 2. Results are reported for the systems LiF, LiCl, NaC
l, 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' equ
ations of state are discussed.