An effective algorithm to identify the miscibility gap in a binary substitutional solution phase

J. Min. Metall. Sect. B-Metall., 56 (2) (2020) 183-191. DOI:10.2298/JMMB190916004F
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Abstract

In the literature, no detailed description is reported about how to detect if a miscibility gap exists in terms of interaction parameters analytically. In this work, a method to determine the likelihood of the presence of a miscibility gap in a binary substitutional solution phase is proposed in terms of interaction parameters. The range of the last interaction parameter along with the former parameters is analyzed for a set of self-consistent parameters associated with the miscibility gap in assessment process. Furthermore, we deduce the first and second derivatives of Gibbs energy with respect to composition for a phase described with a sublattice model in a binary system. The Al-Zn and Al-In phase diagrams are computed by using a home-made code to verify the efficiency of these techniques. The method to detect the miscibility gap in terms of interaction parameters can be generalized to sublattice models. At last, a system of equations is developed to efficiently compute the Gibbs energy curve of a phase described with a sublattice model.
Keywords: Computational thermodynamics; Equilibrium calculations; Phase diagram; Miscibility gap; Algorithm
Correspondence Address:
Y. Du, b State Key Laboratory of Powder Metallurgy,
Central South University, Changsha, Hunan, China
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Z.-S. Zheng, a School of Mathematics and Statistics,
Central South University, Changsha, Hunan, China
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