Journal
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
Volume 32, Issue 6, Pages 1397-1407Publisher
MINERALS METALS MATERIALS SOC
DOI: 10.1007/s11661-001-0229-0
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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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