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Annual Review of Heat Transfer
Vish Prasad (open in a new tab) Department of Mechanical Engineering, University of North Texas, Denton, Texas 76207, USA
Yogesh Jaluria (open in a new tab) Department of Mechanical and Aerospace Engineering, Rutgers-New Brunswick, The State University of New Jersey, Piscataway, NJ 08854, USA
Zhuomin M. Zhang (open in a new tab) George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA

ISSN Print: 1049-0787

ISSN Online: 2375-0294

SJR: 0.363 SNIP: 0.21 CiteScore™:: 1.8

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MODELING HEAT CONDUCTION FROM FIRST PRINCIPLES

pages 9-47
DOI: 10.1615/AnnualRevHeatTransfer.2014007746
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RÉSUMÉ

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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