A new first principles approach to calculate phonon spectra of disordered alloys

Abstract

The lattice dynamics in substitutional disordered alloys with constituents having large size differences is driven by strong disorder in masses, inter-atomic force constants and local environments. In this letter, a new first-principles approach based on special quasi random structures and itinerant coherent potential approximation to compute the phonon spectra of such alloys is proposed and applied to Ni${}_{0.5}$Pt${}_{0.5}$ alloy. The agreement between our results with the experiments is found to be much better than for previous models of disorder due to an accurate treatment of the interplay of inter-atomic forces among various pairs of chemical species. This new formalism serves as a potential solution to the longstanding problem of a proper microscopic understanding of lattice dynamical behavior of disordered alloys.

10 pages, 2 figures

References in corpus (2)

• An augmented space approach to the study of phonons in disordered alloys : comparison between the itinerant coherent-potential approximation and the augmented space recursion
• A new first principles approach to calculate phonon spectra of disordered alloys

Cited by in corpus (7)

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• A new first principles approach to calculate phonon spectra of disordered alloys
• Special quasirandom structure in heterovalent ionic systems
• Interplay of force constants in the lattice dynamics of disordered alloys : An ab-initio study