Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids

2016/08/31 by Christian Carbogno, Rampi Ramprasad, Matthias Scheffler · 1 voice
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #High-pressure geophysics and materials #Superconductivity in MgB2 and Alloys #Thermal properties of materials

paper · pdf · doi:10.1103/physrevlett.118.175901

openalex created_date 2016/09/16 · openalex publication_date 2017/04/28 · openalex updated_date 2026/08/04

Abstract

We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the phonon thermal conductivity of solid semiconductors and insulators in equilibrium ab initio molecular dynamics calculations. Using the virial for the nuclei, we propose a unique ab initio definition of the heat flux. Accurate size and time convergence are achieved within moderate computational effort by a robust, asymptotically exact extrapolation scheme. We demonstrate the capabilities of the technique by investigating the thermal conductivity of extreme high and low heat conducting materials, namely, Si (diamond structure) and tetragonal ZrO₂.

Citations

• Zur kinetischen Theorie der Wärmeleitung in Kristallen
• Comparison of atomic-level simulation methods for computing thermal conductivity
• Energy-Flux Operator for a Lattice

Discussions

• I have to strongly object to the previous answer. As a matter of fact if you want to calculate the thermal conductivity using the Green-Kubo theorem from first principles you have to derive the stress [stackexchange, 0 points]