van de Walle, A. ; Ceder, G. ; 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
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Official URL: http://prl.aps.org/abstract/PRL/v80/i22/p4911_1
Related URL: http://dx.doi.org/10.1103/PhysRevLett.80.4911
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 |
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Source: | Copyright of this article belongs to The American Physical Society. |
ID Code: | 59426 |
Deposited On: | 06 Sep 2011 05:18 |
Last Modified: | 18 May 2016 10:00 |
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