Determination of thermal conductivity coefficient by Green-Kubo formula using the minimum image method

The thermal conductivity coefficients of solid argon have been evaluated by equilibrium molecular dynamic simulations. A Lennard-Jones interatomic potential has been used to model the interactions between argon atoms. In simulations and calculations of the thermal conductivity by the Green-Kubo formula, the long-range interactions between atoms have been taken into account using the minimum image method (MIM). The study shows that there are no significant differences between the values of the thermal conductivity obtained by method using MIM and those coming from traditional Green-Kubo approach. Both experimental data and results of molecular dynamics simulations are also in agreement with the Klemens-Callaway model for the thermal conductivity based on the three-phonon Umklapp scattering.