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Phonon-Phonon Interactions in Strongly Bonded Solids: Selection Rules and Higher-Order Processes

Ravichandran, NK and Broido, D (2020) Phonon-Phonon Interactions in Strongly Bonded Solids: Selection Rules and Higher-Order Processes. In: Physical Review X, 10 (2).

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Official URL: https://dx.doi.org/10.1103/PhysRevX.10.021063


We show that the commonly used lowest-order theory of phonon-phonon interactions frequently fails to accurately describe the anharmonic phonon decay rates and thermal conductivity (κ), even among strongly bonded crystals. Applying a first-principles theory that includes both the lowest-order three-phonon and the higher-order four-phonon processes to 17 zinc blende semiconductors, we find that the lowest-order theory drastically overestimates the measured κ for many of these materials, while inclusion of four-phonon scattering gives significantly improved agreement with measurements. We identify new selection rules on three-phonon processes that help explain many of these failures in terms of anomalously weak anharmonic phonon decay rates predicted by the lowest-order theory competing with four-phonon processes. We also show that zinc blende compounds containing boron (B), carbon (C), or nitrogen (N) atoms have exceptionally weak four-phonon scattering, much weaker than in compounds that do not contain B, C, or N atoms. This new understanding helps explain the ultrahigh κ in several technologically important materials like cubic boron arsenide, boron phosphide, and silicon carbide. At the same time, it not only makes the possibility of achieving high κ in materials without B, C, or N atoms unlikely, but it also suggests that it may be necessary to include four-phonon processes in many future studies. Our work gives new insights into the nature of anharmonic processes in solids and demonstrates the broad importance of higher-order phonon-phonon interactions in assessing the thermal properties of materials. © 2020 authors. Published by the American Physical Society.

Item Type: Journal Article
Publication: Physical Review X
Publisher: American Physical Society
Additional Information: The copyright of this article belongs to American Physical Society
Keywords: Arsenic compounds; Atoms; Boron carbide; Decay (organic); III-V semiconductors; Phonon scattering; Silicon carbide; Thermal conductivity; Zinc compounds; Zinc sulfide, Anharmonic phonons; First-principles theory; Higher-order process; Phonon-phonon interactions; Selection Rules; Thermal properties of materials; Three-phonon process; Zincblende semiconductors, Phonons
Department/Centre: Division of Mechanical Sciences > Mechanical Engineering
Date Deposited: 05 Nov 2020 06:52
Last Modified: 05 Nov 2020 06:52
URI: http://eprints.iisc.ac.in/id/eprint/66690

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