title: Prediction of novel alloy phases of Al with Sc or Ta.
abstract: Using the evolutionary optimization algorithm, as implemented in the USPEX crystal predictor program, and first principles total energy calculations, the compositional phase diagrams for Al-Sc and Al-Ta alloy systems at zero temperature and pressure have been calculated. In addition to the known binary intermetallic phases, new potentially stable alloys, AlSc3 and AlTa7, have been identified in the Al-poor region of the phase diagram. The dynamic and thermal stability of their lattices has been confirmed from the calculated vibrational normal mode spectra in the harmonic approximation.
authors.affiliation: CSIRO Manufacturing, Virtual Nanoscience Lab, Parkville, VIC 3052, Australia.
authors.forename: Ante
authors.initials: A
authors.lastname: Bilić
authors.affiliation: Nanochemistry Research Institute, Department of Chemistry, Curtin University, P.O. Box U1987, Perth, WA 6845, Australia.
authors.forename: Julian D
authors.initials: JD
authors.lastname: Gale
authors.affiliation: CSIRO Manufacturing, Clayton, VIC 3168, Australia.
authors.forename: Mark A
authors.initials: MA
authors.lastname: Gibson
authors.affiliation: CSIRO Mineral Resources, Clayton, VIC 3168, Australia.
authors.forename: Nick
authors.initials: N
authors.lastname: Wilson
authors.affiliation: CSIRO Mineral Resources, Clayton, VIC 3168, Australia.
authors.forename: Kathie
authors.initials: K
authors.lastname: McGregor