By Topic

Molecular dynamics simulations for the prediction of thermal conductivity of bulk silicon and silicon nanowires: Influence of interatomic potentials and boundary conditions

Sign In

Cookies must be enabled to login.After enabling cookies , please use refresh or reload or ctrl+f5 on the browser for the login options.

The purchase and pricing options are temporarily unavailable. Please try again later.
4 Author(s)
Abs da Cruz, Carolina ; INSA de Lyon, CETHIL UMR5008, F-69621 Villeurbanne, France ; Termentzidis, Konstantinos ; Chantrenne, Patrice ; Kleber, Xavier

Your organization might have access to this article on the publisher's site. To check, click on this link:http://dx.doi.org/+10.1063/1.3615826 

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 transfer MD 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 silicon thermal 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 silicon nanowires as a function of cross-section and length is calculated, and the influence of the boundary conditions is studied for those five potentials.

Published in:

Journal of Applied Physics  (Volume:110 ,  Issue: 3 )