Structural properties and relative stability of (meta)stable ordered, partially ordered, and disordered Al-Li alloy phases

TitleStructural properties and relative stability of (meta)stable ordered, partially ordered, and disordered Al-Li alloy phases
Publication TypeJournal Article
Year of Publication2012
AuthorsAlam A, Johnson DD
Journal TitlePhysical Review B
Volume85
Pages144202
Date Published04
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000302611400002
Keywords1st-principles calculation, aluminum-lithium alloys, elastic-moduli, electronic-structure, EQUILIBRIA, mg alloys, pressure-dependence, random substitutional alloys, system, total-energy
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.

URL<Go to ISI>://WOS:000302611400002
DOI10.1103/PhysRevB.85.144202
Alternate JournalPhys. Rev. B