Ab Initio Calculations of Ordered Intermetallic Phase Equilibria

Abstract

ABSTRACTGeneral procedures for computing alloy phase equilibria from ab initio electronic structure calculations are reviewed and applied to the Al-Li phase diagram. Free energies were calculated by the cluster variationm.method (CVM) in the tetrahedron approximation for the fcc and bcc lattices and ordered superstructures. Input was provided by first principles FLAPW calculations. The computed phase diagram for both stable and metastable structures agrees remarkably well with the experimental one.