Abstract
Abstract The origins of the S-shaped entropy of mixing and order–disorder transformation in Cd–Na liquid alloys have been investigated within a first-principle approach of a pseudopotential perturbation scheme with the Gibbs–Bogoliubov variation technique. We find that the deepening of the structure part of the entropy around the stoichiometric composition (c Na ≍ 0.33) is responsible for the S-shaped entropy and suggests the existence of short-range order in the liquid state. The role of the local-field correction function, G(q), of conduction electrons on the entropy of mixing is examined. The impact of G(q) on partial structure factors is more visible towards low q(q → 0) than at higher q.
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