Electronic structure and vibrational entropies of fcc Au-Fe alloys
نویسندگان
چکیده
J. A. Muñoz,1 M. S. Lucas,2,3 L. Mauger,1 I. Halevy,1 J. Horwath,2 S. L. Semiatin,2 Yuming Xiao,4 Paul Chow,4 M. B. Stone,5 D. L. Abernathy,5 and B. Fultz1 1California Institute of Technology, W. M. Keck Laboratory 138-78, Pasadena, California 91125, USA 2Air Force Research Laboratory, Wright-Patterson AFB, Ohio 45433, USA 3UTC Inc., 1270 North Fairfield Road, Dayton, Ohio 45432, USA 4HPCAT, Geophysical Laboratory, Carnegie Institute of Washington, Argonne, Illinois 60439, USA 5Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, Tennessee 37831, USA (Received 13 September 2012; revised manuscript received 12 November 2012; published 10 January 2013)
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Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys
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...
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