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

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

Keywords: molecular dynamics simulation, nanostructure, thermal conductivity

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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Journal: TechConnect Briefs
Volume: 1, Technical Proceedings of the 2007 NSTI Nanotechnology Conference and Trade Show, Volume 1
Published: May 20, 2007
Pages: 473 - 476
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 1-4200-6182-8