Accelerating evaluation of converged lattice thermal conductivity

Abstract

High-throughput computational materials design is an emerging area in materials science, which is based on the fast evaluation of physical-related properties. The lattice thermal conductivity (κ) is a key property of materials for enormous implications. However, the high-throughput evaluation of κ remains a challenge due to the large resources costs and time-consuming procedures. In this paper, we propose a concise strategy to efficiently accelerate the evaluation process of obtaining accurate and converged κ. The strategy is in the framework of phonon Boltzmann transport equation (BTE) coupled with first-principles calculations. Based on the analysis of harmonic interatomic force constants (IFCs), the large enough cutoff radius (r cutoff), a critical parameter involved in calculating the anharmonic IFCs, can be directly determined to get satisfactory results. Moreover, we find a simple way to largely (∼10 times) accelerate the computations by fast reconstructing the anharmonic IFCs in the convergence test of κ with respect to the r cutof, which finally confirms the chosen r cutoff is appropriate. Two-dimensional graphene and phosphorene along with bulk SnSe are presented to validate our approach, and the long-debate divergence problem of thermal conductivity in low-dimensional systems is studied. The quantitative strategy proposed herein can be a good candidate for fast evaluating the reliable κ and thus provides useful tool for high-throughput materials screening and design with targeted thermal transport properties.