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Communication Dans Un Congrès Année : 2014

Approach-to-equilibrium molecular dynamics for thermal conductivies and boundary conductances

Résumé

Thermal transport is simulated at the atomic scale by approach-to-equilibrium molecular dynamics simulations (AEMD) [1]. In this method, a hot and a cold regions are delimited, before the approach-to-equilibrium is simulated by releasing the thermal constraint. The temperature difference between the two regions is monitored during the approach-to-equilibrium. It proceeds by an exponential decay. The decay time is used to extract thermal properties of the system. In the case of a bulk material, the conductivity is determined thanks to the comparison with the heat equation solution. The extrapolated value for silicon modeled by Tersoff potential [2] is compared to other calculations and an excellent agreement with previous calculations [3] is obtained. AEMD is also applied to interfaces and nanoconstrictions. In these cases the decay time of the temperature difference is related to boundary conductances. The application is made for interfaces between good conductors but also for less favorable cases of interfaces between a good and a poor conductor. Even in this last configuration, the approach is shown to be sensitive enough to extract the conductance [4]. [1] E. Lampin, P. L. Palla, P.-A- Francioso and F. Cleri, J. Appl. Phys. 114, 033525 (2013) [2] J. Tersoff, Phys. Rev. B 38, 9902 (1988) [3] P. C. Howell, J. Chem. Phys. 137, 224111 (2012) [4] E. Lampin et al, Appl. Phys. Lett. 100, 131906 (2012)
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Dates et versions

hal-00966169 , version 1 (26-03-2014)

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  • HAL Id : hal-00966169 , version 1

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Pier Luca Palla, Evelyne Lampin, Pierre-Arnaud Francioso, Fabrizio Cleri. Approach-to-equilibrium molecular dynamics for thermal conductivies and boundary conductances. European Materials Research Society Spring Meeting, E-MRS Spring 2014, Symposium D - Phonons and fluctuations in low dimensional structures, 2014, Lille, France. ⟨hal-00966169⟩
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