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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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PREDICTING PHONON PROPERTIES FROM EQUILIBRIUM MOLECULAR DYNAMICS SIMULATIONS

pages 49-87
DOI: 10.1615/AnnualRevHeatTransfer.2013006915
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RÉSUMÉ

The objective of this chapter is to describe how equilibrium molecular dynamics simulations (with the help of harmonic lattice dynamics calculations) can be used to predict phonon properties and thermal conductivity using normal mode decomposition. The molecular dynamics and lattice dynamics methods are reviewed and the normal mode decomposition technique is described in detail. The application of normal mode decomposition is demonstrated through case studies on crystalline, alloy, and amorphous Lennard-Jones phases. Notable works that used normal mode decomposition are presented and the future of molecular dynamics simulations in phonon transport modeling is discussed.

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