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Prédiction de la conductance thermique d’interface silicium métal : utilisation de la dynamique moléculaire

Abstract : Interest in thermal properties of nanostructuredmaterials is growing. These materials are designed to be included in microelectronic devices and micro electromechanical systems (MEMS) whose behavior and reliability depend strongly on the dissipation of generated heat. Multilayer materials dielectric/metal are good candidates for thermoelectric conversion and their use is considered to reduce the maximum temperatures in microelectronic systems. The decrease in the thickness of the layers reduces the thermal conductivity, leading to a larger figure of merit of thermoelectric conversion. This decreasing is due to the decrease of intrinsic thermal conductivity of each layer when the thickness decreases to the dimensions of the same order of magnitude as the mean free path of heat carriers and bigger influence of the interface conductance. Predicting the thermal conductivity of such systems therefore requires a reliable simulation of heat transfer at interfaces. Molecular dynamics is a tool particularly well suited to this type of study. However the simulation results depend strongly on interatomic potentials used. The comparison of properties predicted using different interatomic potentials with experimental results validates the potential for predicting the properties concerned. In the first chapter, the mathematical functions and parameters used in the interatomic potentials are explained. In the second chapter, the objective is to propose a methodology to select the most appropriate potential for studying heat transfer. This methodology is illustrated for Si, the semiconductor most used in microelectronic devices and MEMS as well as for Au, Ag and Cu which are the metals most often seen. The thermal conductivity of bulk Si is calculated using the nonequilibrium molecular dynamics with three potential among the five previously evaluated to confirm this assessment. The system dielectric/metal that has been most studied with molecular dynamics but also experimentally is certainly the system Si/Au. The Cu and Ag films on oriented Si substrates are in the main combinations of large-scale integrated circuits. A parametrisation of MEAM cross-potential is developed to calculate interactions Si/Au, Si/Ag and Si/Cu in the third part of this work. The cross-potentials are used to predict the interfacial thermal conductance and to predict the density of states curves for the interfaces Si/Au Si/Ag and Si/Cu.
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Submitted on : Tuesday, July 10, 2012 - 3:13:31 PM
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  • HAL Id : tel-00716440, version 1

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Carolina Abs Da Cruz. Prédiction de la conductance thermique d’interface silicium métal : utilisation de la dynamique moléculaire. Autre [cond-mat.other]. INSA de Lyon, 2011. Français. ⟨NNT : 2011ISAL0102⟩. ⟨tel-00716440⟩

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