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

TL;DR

This paper introduces a novel first-principles method combining special quasi random structures and itinerant coherent potential approximation to accurately compute phonon spectra in disordered alloys with large size differences.

Contribution

It presents a new formalism that improves microscopic understanding of lattice dynamics in disordered alloys by better modeling inter-atomic forces and disorder effects.

Findings

Results align closely with experimental data

Outperforms previous models in accuracy

Provides insights into lattice behavior 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.