Phys. Rev. Lett. 86, 448 - 451 (2001)Large Vibrational Effects upon Calculated Phase Boundaries in Al-Sc |
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V. Ozoliņš
Sandia National Laboratories, MS 9161, P.O. Box 969, Livermore, California 94551-0969
M. Asta
Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208-3108
Received 15 June 2000
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.
©2001 The American Physical Society
URL: http://link.aps.org/abstract/PRL/v86/p448
DOI: 10.1103/PhysRevLett.86.448
PACS: 64.70.Kb, 63.20.-e, 64.75.+g, 65.20.+w
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