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Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys

Wu, Eric J. and Ceder, Gerbrand and van de Waale, Axel (2003) Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys. Physical Review B, 67 (13). Art. No. 134103. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:WUEprb03

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Abstract

A model is tested to rapidly evaluate the vibrational properties of alloys with site disorder. It is shown that length-dependent transferable force constants exist and can be used to accurately predict the vibrational entropy of substitutionally ordered and disordered structures in Au-Cu, Au-Pd, and Cu-Pd. For each relevant force constant, a length-dependent function is determined and fitted to force constants obtained from first-principles pseudopotential calculations. We show that these transferable force constants can accurately predict vibrational entropies of L12-ordered and disordered phases in Cu3Au, Au3Pd, Pd3Au, Cu3Pd, and Pd3Au. In addition, we calculate the vibrational entropy difference between L12-ordered and disordered phases of Au3Cu and Cu3Pt.


Item Type:Article
Additional Information:©2003 The American Physical Society (Received 26 July 2002; revised 10 October 2002; published 7 April 2003) This work was supported by the Department of Energy, Office of Basic Energy Sciences, under Contract No. DEFG02-96ER45571. We gratefully acknowledge the computing resources provided by NPACI through the Texas Advanced Computing Center. We would also like to thank Dane Morgan for insightful observations.
Subject Keywords:copper alloys; gold alloys; palladium alloys; lattice dynamics; entropy; vibrational modes; pseudopotential methods; bond lengths; elastic constants; metallic glasses
Record Number:CaltechAUTHORS:WUEprb03
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:WUEprb03
Alternative URL:http://dx.doi.org/10.1103/PhysRevB.67.134103
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:6476
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:11 Dec 2006
Last Modified:26 Dec 2012 09:21

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