Document Type

Article

Publication Version

Published Version

Publication Date

6-1-2015

Journal or Book Title

Physical Review B

Volume

91

Issue

22

First Page

224204

DOI

10.1103/PhysRevB.91.224204

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.

Comments

This article is from Phys. Rev. B 91, 224204 (2015), doi:10.1103/PhysRevB.91.224204. Posted with permission.

Copyright Owner

American Physical Society

Language

en

File Format

application/pdf

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