Thermal conductivity decomposition and analysis using molecular dynamics simulations. I: Lennard-Jones argon (Q597934)

In the paper, a methodology is presented by which the thermal conductivity of a dielectric crystal can be decomposed into distinct components associated with different length and time scales. In conjuction with other data extracted from the simulations, the thermal conductivity can then be related to the atomic structure. The conception and ideas are formulated and developed through the use of the Lennard-Jones argon centered cubic crystal, amorphous, and liquid phases.