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
收藏
页码：197 / 202
页数：6
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