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Solid solutions occur when multiple chemical species share sites of a commoncrystal lattice. Although the single site occupation is random, chemicalinteraction preferences bias the occupation probabilities of neighboring sites,and this bias reduced the entropy of mixing below its ideal value. Sufficientlystrong bias leads to symmetry-breaking phase transitions. We apply the clustervariation method to explore solid solutions on body centered cubic lattices inthe context of two specific compounds that exhibit opposite ordering trends.Employing density functional theory to model the energetics, we show that CuZnexhibits an order-disorder transition to the CsCl prototype structure, whileAlLi instead takes the NaTl prototype structure, and we evaluate theirtemperature-dependent order parameters, correlations and entropies.

Cluster variation method analysis of correlations and entropy in BCC solid solutions