Large Vibrational Effects upon Calculated Phase Boundaries in Al-Sc
- 15 January 2001
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 86 (3), 448-451
- https://doi.org/10.1103/physrevlett.86.448
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.Keywords
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