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Singh, Prashant; Smirnov, A. V.; Johnson, D. D.
Physical review. B, Condensed matter and materials physics, 06/2015, Letnik: 91, Številka: 22Journal Article
Within density-functional theory, we apply an electronic-structure-based thermodynamic theory to calculate short-ranged order (SRO) in homogeneously disordered substitutional N-component alloys, and its electronic origin. Using the geometric properties of an (N-1) simplex that describes the Gibbs (compositional) space, we derive the analytic transform of the SRO eigenvectors that provides a unique description of high-temperature SRO in N-component alloys and the incipient low-temperature long-range order. We apply the electronic-based thermodynamic theory and the new general analysis to ternaries (A1 Cu-Ni-Zn and A2 Nb-Al-Ti) for validation, and then to quinary Al-Co-Cr-Fe-Ni high-entropy alloys for predictive assessment.
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