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

Y Lee and GS Hwang, PHYSICAL REVIEW B, 85, 125204 (2012).

DOI: 10.1103/PhysRevB.85.125204

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.

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