A comparison of molecular dynamics and Boltzmann transport equation approaches for lattice thermal conductivity*

The predictive modeling of lattice thermal conductivity κ_L is of importance for both fundamental understanding and materials design. Molecular dynamics (MD) and Boltzmann Transport Equation (BTE) are the two most common approaches used to predict κ_L. In this work, we perform a comprehensive comparison between MD and BTE approaches, on two model systems (MgO and PbTe), using interatomic potentials. Comparisons between MD and lifetimes from three- and four-phonon scattering, and between different treatment of statistics, are made. The sources of agreement and differences between MD and BTE are discussed.