Provider: Ingenta Connect Database: Ingenta Connect Content: application/x-research-info-systems TY - ABST AU - Neek-Amal, M. AU - Rafii-Tabar, H. TI - Molecular Dynamics Simulation of the Thermal Conductivity of Fcc Metallic Nanocrystals JO - Journal of Computational and Theoretical Nanoscience PY - 2005-09-01T00:00:00/// VL - 2 IS - 3 SP - 438 EP - 442 KW - MOLECULAR DYNAMICS SIMULATION KW - FCC NANO-CRYSTALS KW - THERMAL CONDUCTIVITY KW - COMPUTATIONAL MODELLING KW - GREEN-KUBO FORMALISM N2 - 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. UR - https://www.ingentaconnect.com/content/asp/jctn/2005/00000002/00000003/art00013 M3 - doi:10.1166/jctn.2005.214 UR - https://doi.org/10.1166/jctn.2005.214 ER -