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Journal of Nanomaterials
Volume 2014 (2014), Article ID 206370, 25 pages
Review Article

Prediction of Spectral Phonon Mean Free Path and Thermal Conductivity with Applications to Thermoelectrics and Thermal Management: A Review

School of Mechanical Engineering and the Birck Nanotechnology Center, Purdue University, West Lafayette, IN 47907-2088, USA

Received 12 November 2013; Accepted 16 January 2014; Published 31 March 2014

Academic Editor: Urszula Narkiewicz

Copyright © 2014 Tianli Feng and Xiulin Ruan. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


We give a review of the theoretical approaches for predicting spectral phonon mean free path and thermal conductivity of solids. The methods can be summarized into two categories: anharmonic lattice dynamics calculation and molecular dynamics simulation. In the anharmonic lattice dynamics calculation, the anharmonic force constants are used first to calculate the phonon scattering rates, and then the Boltzmann transport equations are solved using either standard single mode relaxation time approximation or the Iterative Scheme method for the thermal conductivity. The MD method involves the time domain or frequency domain normal mode analysis. We present the theoretical frameworks of the methods for the prediction of phonon dispersion, spectral phonon relaxation time, and thermal conductivity of pure bulk materials, layer and tube structures, nanowires, defective materials, and superlattices. Several examples of their applications in thermal management and thermoelectric materials are given. The strength and limitations of these methods are compared in several different aspects. For more efficient and accurate predictions, the improvements of those methods are still needed.