The modified quasi-chemical model: Part III. Two sublattices

被引：127
|
作者：
Chartrand, P [1 ]
Pelton, AD [1 ]
机构：
[1] Ecole Polytech, CRCT, Montreal, PQ H3C 3A7, Canada
来源：
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE | 2001年 / 32卷 / 06期
基金：
加拿大自然科学与工程研究理事会;
关键词：
D O I：
10.1007/s11661-001-0229-0
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The modified quasi-chemical model in the pair approximation for short-range ordering (SRO) in liquids is extended to solutions with two sublattices. Short-range ordering of nearest-neighbor pairs is treated, and the effect of second-nearest-neighbor (SNN) interactions upon this ordering is taken into account. The model also applies to solid solutions, if the number of lattice sites and coordination numbers are held constant. It may be combined with the compound-energy formalism to treat a wide variety of solution types. A significant computational simplification is achieved by formally treating the nearest-neighbor pairs as the "components" of the solution. The model is applied to an evaluation/optimization of the phase diagram of the Li,Na,K/F,Cl,SO4 system.
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页码：1397 / 1407
页数：11
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