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PREDICTING PHONON PROPERTIES FROM EQUILIBRIUM MOLECULAR DYNAMICS SIMULATIONS

DOI: 10.1615/AnnualRevHeatTransfer.2013006915
pages 49-87

Alan J. H. McGaughey
Department of Mechanical Engineering, Carnegie Mellon University 5000 Forbes Avenue, Pittsburgh, Pennsylvania, 15213, USA

Jason M. Larkin
Department of Mechanical Engineering, Carnegie Mellon University 5000 Forbes Avenue, Pittsburgh, Pennsylvania, 15213, USA


KEY WORDS: normal mode decomposition, lattice dynamics calculations, phonon lifetime, anharmonicity, virtual crystal approximation, vibrational modes in disordered systems

Abstract

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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