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Molecular Dynamics Simulation of the Thermal Conductivity of Fcc Metallic Nanocrystals

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Equilibrium molecular dynamics (MD) simulation, based on a many-body interatomic potential, is used to compute, for the first time, the thermal conductivity of a set of three-dimensional fcc metallic nano-crystals, as a function of temperature. The Green-Kubo formalism in statistical mechanics, according to which the thermal conductivity is expressed in terms of the time autocorrelation function of the heat current operator, forms the theoretical framework. The energetics of the metallic atoms are modelled via the Sutton-Chen many-body interatomic potential. To test the approach, the thermal conductivity of solid argon is also computed on the basis of Lennard-Jones potential. Reasonable agreement is achieved with the experimental data in both cases.
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Document Type: Research Article

Publication date: 01 September 2005

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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