Abstract
Ab initio calculations of the free energy of mixing and the heat of mixing of NaK, KRb and NaCs liquid alloys are presented as a function of atomic composition of the alloy. The variational prescription based on the Gibbs-Bogolyubov inequality is used for evaluating the free energy of the alloy within the framework of a hard-sphere reference system and pseudopotential theory. The contribution of the structure-dependent and structure-independent part of the free energy to the energy of mixing are displayed independently. The former (Madelung and bandstructure energy) is found to play an important role in the evaluation of the energy of mixing for every composition. The computed values are in reasonable agreement with experimental observation.
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