Published June 1, 1998
| public
Journal Article
Open
First-Principles Computation of the Vibrational Entropy of Ordered and Disordered Ni3Al
- Creators
-
van de Walle, A.
- Ceder, G.
- Waghmare, U. V.
Chicago
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Abstract
There is increasing evidence that vibrational entropy may significantly contribute to the entropy difference between the ordered and the disordered states of a compound. Through first-principles calculations, we investigate the magnitude of this vibrational entropy difference in Ni3Al, a compound where this effect is believed to be especially large. We find the vibrational entropy difference to be essentially zero and temperature independent.
Additional Information
©1998 The American Physical Society Received 21 August 1997 This work was sponsored in part by the National Science Foundation under Contract No. DMR9501856 and by the Petroleum Research Fund, Grant No. ACSPRF29133-AC5. Axel van de Walle acknowledges support from a "1967" scholarship from the Natural Sciences and Engineering Research Council of Canada. The authors thank G. Garbulsky for providing computer programs which made this work possible.Files
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- CaltechAUTHORS:WALprl98
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