Thermodynamics of dilute binary solid solutions using the cluster variation method

Abstract

AbstractA transformation of correlation functions used in the cluster variation method is introduced, such that the transformed correlation functions represent departures of the untransformed correlation functions from their values corresponding to ideal solutions. Analytical solutions for the transformed correlation functions and their derivatives with respect to composition in the infinite dilution limit are obtained for the first time for disordered binary bcc (under irregular tetrahedron approximation), fcc, and cph (both under tetrahedron-octahedron approximation) phases using the framework of the cluster variation method. These results are utilized to obtain the configurational contribution to self-interaction coefficients which occur in the expansion of the logarithm of the activity coefficient.