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Atomic short-range order and incipient long-range order in high-entropy alloys

TitleAtomic short-range order and incipient long-range order in high-entropy alloys
Publication TypeJournal Article
Year of Publication2015
AuthorsSingh, P, Smirnov, AV, Johnson, DD
JournalPhysical Review B
Volume91
Pagination224204
Date Published06
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000357021500002
Keywordsdiffuse neutron-scattering, metallic alloys, Microstructure, ni-zn system, random substitutional alloys, solid-solutions, ternary alloys, Thermodynamics, ti-al-nb, total-energy
Abstract

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.

DOI10.1103/PhysRevB.91.224204
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Johnson Seed Funding

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High Temperature Alloys