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First-Principles Computation of the Vibrational Entropy of Ordered and Disordered Ni3Al

van de Walle, A. and Ceder, G. and Waghmare, U. V. (1998) First-Principles Computation of the Vibrational Entropy of Ordered and Disordered Ni3Al. Physical Review Letters, 80 (22). pp. 4911-4914. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:WALprl98

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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.


Item Type:Article
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.
Record Number:CaltechAUTHORS:WALprl98
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:WALprl98
Alternative URL:http://dx.doi.org/10.1103/PhysRevLett.80.4911
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:6704
Collection:CaltechAUTHORS
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Deposited On:18 Dec 2006
Last Modified:26 Dec 2012 09:24

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