Skip to main content

Molecular Dynamics Simulation of the Thermal Conductivity of Fcc Metallic Nanocrystals

Buy Article:

$105.00 plus tax (Refund Policy)

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.
No Reference information available - sign in for access.
No Citation information available - sign in for access.
No Supplementary Data.
No Data/Media
No Metrics

Keywords: COMPUTATIONAL MODELLING; FCC NANO-CRYSTALS; GREEN-KUBO FORMALISM; MOLECULAR DYNAMICS SIMULATION; THERMAL CONDUCTIVITY

Document Type: Research Article

Publication date: 2005-09-01

More about this publication?
  • 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.
  • Editorial Board
  • Information for Authors
  • Submit a Paper
  • Subscribe to this Title
  • Terms & Conditions
  • Ingenta Connect is not responsible for the content or availability of external websites
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
X
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more