Analysis of Heat Conduction in Silicon Using Molecular Dynamics Simulations

Asegun Henry, Massachusetts Institute of Technology

Due to the technological significance of silicon, its heat conduction mechanisms have been studied extensively. However, there have been some lingering questions that involve which phonon polarization contributes the most to the heat transfer and what is the phonon mean free path. This study investigates heat conduction mechanisms in bulk crystalline silicon using equilibrium molecular dynamics (MD) and lattice dynamics. The environment dependent interatomic potential (EDIP) is used to model the silicon interaction and frequency dependent properties governing heat conduction are extracted from the MD simulations. It is found that the longitudinal acoustic phonons have the highest contribution to the heat transfer and that the phonon mean free path varies by orders of magnitude with respect to the phonon spectra.

Abstract Author(s): Asegun Henry, Gang Chen