Two-temperature nonequilibrium molecular dynamics simulation of thermal transport across metal-nonmetal interfaces
Date of this Version
5-10-2012Citation
Two-temperature nonequilibrium molecular dynamics simulation of thermal transport across metal-nonmetal interfaces Yan Wang, Xiulin Ruan, and Ajit K. Roy Phys. Rev. B 85, 205311
Abstract
We have used a two-temperature nonequilibrium molecular dynamics method for predicting interfacial thermal resistance across metal-nonmetal interfaces. This method is an extension of the conventional nonequilibrium molecular dynamics for the dielectric-dielectric interface, where a temperature bias is imposed and the heat current is derived. We have included the electron degree of freedom for the interfacial thermal transport problem by treating the electron-phonon coupling with the two-temperature model. The method is demonstrated on two model systems, that is, silicon-copper interface and carbon-nanotube-copper interface. Temperature nonequilibrium between electrons and phonons in the metal side is quantitatively predicted, and a temperature drop across the interface is observed. The results agree with experimental data better than those obtained from conventional nonequilibrium molecular dynamics simulations where only phonons are considered. Our approach is capable of taking into account both the electron and lattice degrees of freedom in a single molecular dynamics simulation and is a generally useful tool for modeling interfacial thermal transport across metal-nonmetal interfaces.
Discipline(s)
Nanoscience and Nanotechnology
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Comments
This is the published version of Yan Wang, Xiulin Ruan, and Ajit K. Roy. 10 May 2012. Two-temperature nonequilibrium molecular dynamics simulation of thermal transport across metal-nonmetal interfaces. First published in the Physical Review B and is available online at: http://dx.doi.org/10.1103/PhysRevB.85.205311