Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys
- 7 April 2003
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 67 (13), 134103
- https://doi.org/10.1103/physrevb.67.134103
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 -ordered and disordered phases in and In addition, we calculate the vibrational entropy difference between -ordered and disordered phases of and
Keywords
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