On the definition of heat current for periodic systems and its implications for simulations of thermal conductivity in solids

TL;DR

This paper re-derives the heat current expression for periodic systems, demonstrating that energy transfer through boundaries suffices for accurate thermal conductivity calculations in solids, verified through simulations of argon and krypton crystals.

Contribution

It provides a new derivation of the heat current in periodic systems and shows that boundary energy transfer alone can determine thermal conductivity.

Findings

Second term of heat current suffices for thermal conductivity in solids

Energy transfer through periodic boundaries can be used for calculations

Results verified for argon and krypton crystal systems

Abstract

We re-derive the expression for the heat current for a classical system subject to periodic boundary conditions and show that it can be written as a sum of two terms. The first term is a time derivative of the first moment of the system energy density while the second term is expressed through the energy transfer rate through the periodic boundary. We show that in solids the second term alone leads to the same thermal conductivity as the full expression for the heat current when used in the Green-Kubo approach. More generally, energy passing though any surface formed by translation of the original periodic boundary can be used to calculate thermal conductivity. These statements are verified for two systems: crystalline argon and crystals of argon and krypton forming an interface.