2007 NSTI Nanotechnology Conference and Trade Show - Nanotech 2007 - 10th Annual

Nonequilibrium molecular dynamics simulation for size effects on thermal conductivity of silicon nanostructures

X.J. Liu, Y.W. Yang and J.P. Yang
Nanyang Technological University, SG

Keywords:
thermal conductivity, nanostructure, molecular dynamics simulation

Abstract:
The thermal conductivity of silicon nanostructures was investigated using the Tersoff potential based Nonequilibrium molecular dynamics (NEMD) simulation approach. In such bond-order NEMD simulation model, the quality of the Tersoff potential for heat transport of silicon nanostructures was evaluated. The simulation results demonstrate good agreement with the results using Stillinger-Weber (SW) potential on heat transport simulation performances. Furthermore, we studied the finite-size effects on the thermal conductivity and confirmed the remarkable system size dependence of the thermal conductivity of Si nanostructures. Finally, the values of thermal conductivity and mean-free path (MFP) of the infinite bulk silicon system are extrapolated based on simulation results.

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