Hybrid Monte Carlo and lattice dynamics simulations: the enthalpy of mixing of binary oxides

被引：24
作者：
Purton, JA
Blundy, JD
Taylor, MB
Barrera, GD
Allan, NL
机构：
[1] Univ Bristol, Dept Geol, CETSEI, Bristol BS8 1RJ, Avon, England
[2] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England
来源：
CHEMICAL COMMUNICATIONS | 1998年 / 05期
关键词：
D O I：
10.1039/a708907d
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
We present two novel methods for the calculation of the enthalpies of mixing of oxides; both the sampling of many different configurations and the effects of ionic relaxation, which have been largely neglected in previous studies, are crucial.
引用
收藏
页码：627 / 628
页数：2
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