EQUILIBRIUM MOLECULAR DYNAMICS CALCULATIONS OF THERMAL CONDUCTIVITY: A “HOW-TO” FOR THE BEGINNERS

Abstract

The ready availability of codes such as LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) for molecular dynamics simulations has opened up the realm of atomistic modelling to novice code users with an interest in computational materials modelling but who lack the appropriate theoretical or computational background. As such, there is significant risk of the “user effect” having a negative impact on the quality of results obtained using such codes. Here, we present a “how-to” procedure for equilibrium molecular dynamics-based nuclear fuel thermal conductivity calculations using the Green–Kubo method with an interatomic potential developed by Cooper et al. [ 1 ]. The various steps of the simulation are identified and explained, along with criteria to assess the quality of the intermediate and final results, discussion of some problems that can arise during a simulation, and some inherent limitations of the method. Calculated thermal conductivities for UO2 and ThO2 will be compared with the available experimental data and also with similar thermal conductivity calculations using nonequilibrium molecular dynamics, reported in the open literature.