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DOI: 10.1615/AnnualRevHeatTransfer.2014007746
pages 9-47

Keivan Esfarjani
Mechanical Engineering, Rutgers University, Piscataway, New Jersey, USA; IAMDN, Rutgers University, Piscataway, New Jersey, USA

Jivtesh Garg
Department of Mechanical Engineering, University of Minnesota, Minneapolis, MN 55455; Department of Aerospace and Mechanical Engineering, University of Oklahoma, Norman, OK 73019

Gang Chen
Mechanical Engineering Department, Massachusetts Institute of Technology, Cambridge, MA 02139, USA

MOTS CLÉS: lattice dynamics, first-principles, density functional theory, mean free path, phonon, thermal conductivity, relaxation time, Boltzmann equation


Recent progress in computer architecture and electronic structure calculation methods based on density functional theory (DFT) have made the computation of thermal transport properties of crystalline solids possible and accurate. In this chapter, we review the most recently developed methodologies applied to modeling the phonon thermal conductivity from first-principles DFT methods. Most of the emphasis will be on the intrinsic three-phonon processes. Modeling of impurity and boundary scattering processes will also be described. Finally, applications to simple bulk materials, superlattices, and alloys will be presented to illustrate the power and accuracy of the approach.

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