Phys. Rev. Lett. 86, 448–451 (2001)Large Vibrational Effects upon Calculated Phase Boundaries in Al-ScReceived 15 June 2000; published in the issue dated 15 January 2001 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/doi/10.1103/PhysRevLett.86.448
DOI:
10.1103/PhysRevLett.86.448
PACS:
64.70.Kb, 63.20.-e, 64.75.+g, 65.20.+w
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