Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods

S. Thébaud; T. Berlijn; L. Lindsay

doi:10.1103/PhysRevB.105.134202

Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods

S. Thébaud, T. Berlijn, L. Lindsay

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5 Scopus citations

Abstract

Lowest-order quantum perturbation theory (Fermi's golden rule) for phonon-disorder scattering has been used to predict thermal conductivities in several semiconducting alloys with surprising success given its underlying hypothesis of weak and dilute disorder. In this paper, we explain how this is possible by focusing on the case of maximally mass-disordered Mg2Si1-xSnx. We use a Chebyshev polynomials Green's function method, which allows a full treatment of disorder on very large systems (tens of millions of atoms) to probe individual phonon linewidths and frequency-resolved thermal transport. We demonstrate that the success of perturbation theory originates from the specific form of mass disorder terms in the phonon Green's function and from the interplay between anharmonic and disorder scattering.

Original language	English
Article number	134202
Journal	Physical Review B
Volume	105
Issue number	13
DOIs	https://doi.org/10.1103/PhysRevB.105.134202
State	Published - Apr 1 2022

Funding

This research was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. We used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.

Funders	Funder number
CADES	DE-AC05-00OR22725
Data Environment for Science
U.S. Department of Energy
Office of Science
Basic Energy Sciences
Division of Materials Sciences and Engineering

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10.1103/PhysRevB.105.134202

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abstract = "Lowest-order quantum perturbation theory (Fermi's golden rule) for phonon-disorder scattering has been used to predict thermal conductivities in several semiconducting alloys with surprising success given its underlying hypothesis of weak and dilute disorder. In this paper, we explain how this is possible by focusing on the case of maximally mass-disordered Mg2Si1-xSnx. We use a Chebyshev polynomials Green's function method, which allows a full treatment of disorder on very large systems (tens of millions of atoms) to probe individual phonon linewidths and frequency-resolved thermal transport. We demonstrate that the success of perturbation theory originates from the specific form of mass disorder terms in the phonon Green's function and from the interplay between anharmonic and disorder scattering.",

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Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods

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