Predicting Phonon Properties From Equilibrium Molecular Dynamics Simulations

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