Journal or Book Title
Physical Review B
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.
American Physical Society
Alam, Aftab and Johnson, Duane D., "Structural properties and relative stability of (meta)stable ordered, partially ordered, and disordered Al-Li alloy phases" (2012). Ames Laboratory Publications. 285.