Phys. Rev. Lett. 80, 4911–4914 (1998)

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

Abstract

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A. van de Walle and G. Ceder
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

U. V. Waghmare
Department of Physics, Harvard University, Cambridge, Massachusetts 02138

Received 21 August 1997; published in the issue dated 1 June 1998

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.

URL:

http://link.aps.org/doi/10.1103/PhysRevLett.80.4911

DOI:

10.1103/PhysRevLett.80.4911

PACS:

64.70.Kb, 63.20.-e, 65.50.+m

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Phys. Rev. Lett. 80, 4911–4914 (1998)

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