Journal
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
Volume 94, Issue 10, Pages 3523-3531Publisher
WILEY-BLACKWELL
DOI: 10.1111/j.1551-2916.2011.04743.x
Keywords
-
Categories
Funding
- DARPA
- NSF Materials World Network [DMR-0710523]
- DOE under the Energy Frontier Research Center (Office of Science, Office of Basic Energy Science) [DE-AC07-05ID14517, FWP 1356]
Ask authors/readers for more resources
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
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available