Atom clusters and vibrational excitations in chemically-disordered

Abstract

Inelastic nuclear resonant scattering spectra of (Formula presented) atoms were measured on crystalline alloys of (Formula presented) that were chemically disordered, partially ordered, and (Formula presented) ordered. Phonon partial density of states curves for (Formula presented) were obtained from these spectra. Upon disordering, about 10% of the spectral intensity underwent a distinct shift from 25 to 19 meV. This change in optical modes accounted for most of the change of the vibrational entropy of disordering contributed by Fe atoms, which was (+0.10 ± 0.03) (Formula presented) Prospects for parametrizing the vibrational entropy with low-order cluster variables were assessed. To calculate the difference in vibrational entropy of the disordered and ordered alloys, the clusters must be large enough to account for the abundances of several of the atom configurations of the first-nearest-neighbor shell about the (Formula presented) atoms. © 2000 The American Physical Society.