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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