title: Large vibrational effects upon calculated phase boundaries in Al-Sc.
abstract: The fcc portion of the Al-Sc phase diagram is calculated from first principles including contributions to alloy free energies associated with ionic vibrations. It is found that vibrational entropy accounts for a 27-fold increase in the calculated solubility limits for Sc in fcc Al at high temperatures, bringing calculated and measured values into very good agreement. The present work gives a clear example demonstrating a large effect of vibrational entropy upon calculated phase boundaries in substitutional alloys.
authors.affiliation: Sandia National Laboratories, MS 9161, P.O. Box 969, Livermore, California 94551-0969, USA.
authors.forename: V
authors.initials: V
authors.lastname: Ozoliņs
authors.forename: M
authors.initials: M
authors.lastname: Asta