Molecular dynamics simulations for the prediction of thermal conductivity of bulk silicon and silicon nanowires: Influence of interatomic potentials and boundary conditions
Résumé
The reliability of molecular dynamics (MD) results depends strongly on the choice of interatomic potentials and simulation conditions. Five interatomic potentials have been evaluated for heat transferMD simulations of silicon, based on the description of the harmonic (dispersion curves) and anharmonic (linear thermal expansion)properties. The best interatomic potential is the second nearest-neighbor modified embedded atom method potential followed by the Stillinger-Weber, and then the Tersoff III. However, the prediction of the bulk siliconthermal conductivity leads to the conclusion that the Tersoff III potential gives the best results for isotopically pure silicon at high temperatures. The thermal conductivity of siliconnanowires as a function of cross-section and length is calculated, and the influence of the boundary conditions is studied for those five potentials.
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