Phonon-Mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics-Based Methods

Abstract

Phonon properties predicted from lattice dynamics calculations and the Boltzmann Transport Equation (BTE) are used to elucidate the thermal-transport properties of ionic materials. It is found that a rigorous treatment of the Coulombic interactions within the harmonic analysis is needed for the analysis of the phonon structure of the solid, while a short-range approximation is sufficient for the third-order force constants. The effects on the thermal conductivity of the relaxation time approximation, the classical approximation to the phonon statistics, the direct summation method for the electrostatic interactions, and the quasi-harmonic approximation to lattice dynamics are quantified. Quantitative agreement is found between predictions from molecular dynamics simulations (a method valid at temperatures above the Debye temperature) and the BTE result within quasi-harmonic approximation over a wide temperature range.

Department(s)

Physics

Keywords and Phrases

Boltzmann transport equation; Classical approximation; Coulombic interactions; Force constants; Ionic materials; Ionic solids; Molecular dynamics simulations; Phonon properties; Phonon structures; Quantitative agreement; Relaxation time approximation; Temperature range; Third-order; Boltzmann equation; Debye temperature; Dynamics; Harmonic analysis; Lattice vibrations; Materials properties; Thermal conductivity of solids; Transport properties

International Standard Serial Number (ISSN)

0002-7820

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2011 Wiley-Blackwell, All rights reserved.

Publication Date

01 Oct 2011

Link to Full Text

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