A homogeneous nonequilibrium molecular dynamics method for calculating thermal conductivity with a three-body potential

KK Mandadapu and RE Jones and P Papadopoulos, JOURNAL OF CHEMICAL PHYSICS, 130, 204106 (2009).

DOI: 10.1063/1.3141982

In this work, Evans' homogeneous nonequilibrium molecular dynamics method for estimating thermal conductivity is extended to systems employing three-body potentials. This extension is put on a firm theoretical basis and applied to a silicon lattice modeled by the Stillinger-Weber potential. Two new methods are suggested for estimating the thermal conductivity based on a range of values of the fictitious force. Also, kinetic theory is used to estimate the linear range of the fictitious force necessary to bias the heat flow, thereby potentially reducing the number of simulations needed to estimate thermal conductivity.

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