Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys
- Creators
- Wu, Eric J.
- Ceder, Gerbrand
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van de Walle, Axel
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.
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.Attached Files
Published - WUEprb03.pdf
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Additional details
- Eprint ID
- 6476
- Resolver ID
- CaltechAUTHORS:WUEprb03
- Created
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2006-12-11Created from EPrint's datestamp field
- Updated
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2023-01-19Created from EPrint's last_modified field