Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 20, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3141982
Keywords
elemental semiconductors; kinetic theory; molecular dynamics method; silicon; thermal conductivity
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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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