IONIC SOLIDS AT HIGH-PRESSURES AND ELEVATED-TEMPERATURES - MGO (PERICLASE)

被引：27

作者：

ALLAN, NL

BRAITHWAITE, M

COOPER, DL

MACKRODT, WC

WRIGHT, SC

机构：

[1] ICI EXPLOS GRP TECH CTR,STEVENSTON KA20 3LN,AYR,SCOTLAND

[2] ICI CHEM & POLYMERS,RUNCORN WA7 4QD,CHESHIRE,ENGLAND

[3] UNIV LIVERPOOL,DEPT CHEM,LIVERPOOL L69 3BX,ENGLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 95卷 / 09期

关键词：

D O I：

10.1063/1.461517

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An equation of state for MgO is calculated for conditions of high pressure and temperature using atomistic simulations within the quasiharmonic approximation with two-body potentials and a simple shell model. It is shown that experimental Hugoniot data can be reproduced accurately; other important properties are also examined including various quantities of geophysical interest. Results for the Helmholtz free energy and internal energy surfaces A(V,T) and U(V,T) are presented in parametrized form.

引用

页码：6792 / 6799

页数：8

共 33 条

[21] DEFECT PROPERTIES OF IONIC SOLIDS .2. POINT-DEFECT ENERGIES BASED ON MODIFIED ELECTRON-GAS POTENTIALS [J].