Physics – Condensed Matter – Materials Science
Scientific paper
2012-02-12
Physics
Condensed Matter
Materials Science
7 pages, 2 figures, 2 Tables
Scientific paper
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 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.
Alam Aftab
Johnson Dennis
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