Molecular dynamics simulation of the thermal conductivity of Fcc metallic nanocrystals

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.