Force-matching-based parameterization of the Stillinger-Weber potential for thermal conduction in silicon

Yongjin Lee and Gyeong S. Hwang
Phys. Rev. B 85, 125204 – Published 22 March 2012

Abstract

A force-matching method is employed to optimize the parameters of the Stillinger–Weber (SW) interatomic potential for calculation of the lattice thermal conductivity of silicon. The parameter fitting is based on first-principles density functional calculations of the restoring forces for atomic displacements. The thermal conductivities of bulk crystalline Si at 300–500 K estimated using nonequilibrium molecular dynamics with the modified parameter set show excellent agreement with existing experimental data. We also briefly discuss how the force-matching-based parameterization can provide the improved estimation of thermal conductivity, as compared to the original SW parameter set, through analysis of phonon density of states and phonon dispersion relations.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 20 July 2011

DOI:https://doi.org/10.1103/PhysRevB.85.125204

©2012 American Physical Society

Authors & Affiliations

Yongjin Lee and Gyeong S. Hwang*

  • Department of Chemical Engineering, University of Texas, Austin, Texas 78712, USA

  • *Corresponding author: gshwang@che.utexas.edu

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 85, Iss. 12 — 15 March 2012

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×