Document Type

Article

Publication Version

Published Version

Publication Date

4-1-2012

Journal or Book Title

Physical Review B

Volume

85

Issue

14

First Page

144202

DOI

10.1103/PhysRevB.85.144202

Abstract

We resolve issues that have plagued reliable prediction of relative phase stability for solid solutions and compounds. Due to its commercially important phase diagram, we showcase the Al-Li system because historically density-functional theory (DFT) results show large scatter and limited success in predicting the structural properties and stability of solid solutions relative to ordered compounds. Using recent advances in an optimal basis-set representation of the topology of electronic charge density (and, hence, atomic size), we present DFT results that agree reasonably well with all known experimental data for the structural properties and formation energies of ordered, off-stoichiometric partially ordered, and disordered alloys, opening the way for reliable study in complex alloys.

Comments

This article is from Phys. Rev. B 85, 144202 (2012), doi:http://dx.doi.org/10.1103/PhysRevB.85.144202.

Copyright Owner

American Physical Society

Language

en

File Format

application/pdf

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