Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations

被引：2

作者：

Fracchia, RM

Purton, JA

Allan, NL

Barron, THK

Barrera, GD

Blundy, JD

机构：

[1] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England

[2] Univ Bristol, Dept Geol, CETSEI, Bristol BS8 1RJ, Avon, England

[3] Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Quim Inorgan Analit & Quim Fis, RA-1428 Buenos Aires, DF, Argentina

来源：

RADIATION EFFECTS AND DEFECTS IN SOLIDS | 1999年 / 151卷 / 1-4期

关键词：

simulation; solid solutions; thermodynamics of mixing; relaxation; lattice dynamics; Monte Carlo;

D O I：

10.1080/10420159908245955

中图分类号：

TL [原子能技术]; O571 [原子核物理学];

学科分类号：

0827 ; 082701 ;

摘要：

Two novel methods recently proposed by us for the calculation of the thermodynamic properties of solid solutions are compared. Results are presented for the mixing of MnO/MgO and CaO/MgO. It is crucial to sample many different configurations and allow explicitly for the effects of ionic relaxation. Our methods are readily generalised to high temperatures and high pressures.

引用

页码：197 / 202

页数：6

共 11 条

[1]

CATLOW CRA, 1996, COMPUTER MODELLING I

[2] HYBRID MONTE-CARLO - AN EFFICIENT ALGORITHM FOR CONDENSED MATTER SIMULATION [J].