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Citation: Y. Lee, and G.S. Hwang (2012), "Force-matching-based parameterization of the Stillinger-Weber potential for thermal conduction in silicon", Physical Review B, 85(12), 125204. DOI: 10.1103/physrevb.85.125204.
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.

Notes: Two parameterizations are provided in the paper. one fit to DFT/LDA and the other to DFT/GGA. This model is the GGA parameterization.

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Date Created: October 5, 2010 | Last updated: June 09, 2022