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

页码：627 / 628

页数：2

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