Stillinger-Weber potential for Si optimized for thermal conductivity due to Lee and Hwang (1985); GGA parameterization v001

Ellad Tadmor, Yongjin Lee & Gyeong Hwang
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. The force-matching-based parameterization is shown to provide...
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