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Title: 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.

Authors:
 [1];  [2];  [2];  [3];  [1]
  1. Univ. of Florida, Gainesville, FL (United States)
  2. Carnegie Mellon Univ., Pittsburgh, PA (United States)
  3. Univ. of Toronto, ON (Canada)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC); Center for Materials Science of Nuclear Fuel (CMSNF)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1065631
DOE Contract Number:  
AC07-05ID14517
Resource Type:
Journal Article
Journal Name:
Journal of the American Ceramic Society (Online)
Additional Journal Information:
Journal Volume: 94; Journal Issue: 10; Related Information: CMSNF partners with Idaho National Laboratory (lead); Colorado School of Mines; University of Florida; Oak Ridge National Laboratory; Purdue University; University of Wisconsin at Madison; Journal ID: ISSN 1551-2916
Publisher:
American Ceramic Society
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; phonons; thermal conductivity; nuclear (including radiation effects); defects; materials and chemistry by design

Citation Formats

Chernatynskiy, Aleksandr, Turney, Joseph E., McGaughey, Alan J. H., Amon, Christina H., and Phillpot, Simon R.. Phonon-mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics-based Methods. United States: N. p., 2011. Web. doi:10.1111/j.1551-2916.2011.04743.x.
Chernatynskiy, Aleksandr, Turney, Joseph E., McGaughey, Alan J. H., Amon, Christina H., & Phillpot, Simon R.. Phonon-mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics-based Methods. United States. doi:10.1111/j.1551-2916.2011.04743.x.
Chernatynskiy, Aleksandr, Turney, Joseph E., McGaughey, Alan J. H., Amon, Christina H., and Phillpot, Simon R.. Fri . "Phonon-mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics-based Methods". United States. doi:10.1111/j.1551-2916.2011.04743.x.
@article{osti_1065631,
title = {Phonon-mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics-based Methods},
author = {Chernatynskiy, Aleksandr and Turney, Joseph E. and McGaughey, Alan J. H. and Amon, Christina H. and Phillpot, Simon R.},
abstractNote = {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.},
doi = {10.1111/j.1551-2916.2011.04743.x},
journal = {Journal of the American Ceramic Society (Online)},
issn = {1551-2916},
number = 10,
volume = 94,
place = {United States},
year = {2011},
month = {7}
}