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

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Abstract

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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Authors and Affiliations

  1. the CRCT, Ecole Polytechnique, H3C 3A7, Montreal, PQ, Canada

    Patrice Chartrand (Research Fellow) & Arthur D. Pelton (Professor)

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  1. Patrice Chartrand
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  2. Arthur D. Pelton
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Chartrand, P., Pelton, A.D. The modified quasi-chemical model: Part III. Two sublattices. Metall Mater Trans A 32, 1397–1407 (2001). https://doi.org/10.1007/s11661-001-0229-0

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  • DOI: https://doi.org/10.1007/s11661-001-0229-0

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