Accelerating evaluation of converged lattice thermal conductivity

Guangzhao Qin,Ming Hu

doi:10.1038/s41524-017-0058-3

Guangzhao Qin, Ming Hu

Open Access

https://doi.org/10.1038/s41524-017-0058-3

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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 (rcutoff), 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 rcutof, which finally confirms the chosen rcutoff 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.

Highlights

Designing materials with specific properties is a long-term goal in materials science.[1,2] High-throughput ab initio materials screening and design is a new and rapidly growing area in computational materials research.[2,3] The application of high-throughput calculations has recently made formidable progress and led to novel insights in this field.[3]
First-principles based anharmonic lattice dynamics method coupled with the phonon Boltzmann transport equation (BTE) is one of the most featured methods to obtain the κ, which involves calculation of interatomic force constants (IFCs).[5,6,7]
The first step in our strategy is to roughly determine rcutoff based on the analysis of second order IFCs (Φαijβ), which are the harmonic response of the force acting on atom i resulted from the displacement of atom j (β-direction)

Summary

Introduction

Designing materials with specific properties is a long-term goal in materials science.[1,2] High-throughput ab initio materials screening and design is a new and rapidly growing area in computational materials research.[2,3] The application of high-throughput calculations has recently made formidable progress and led to novel insights in this field.[3]. The first step in our strategy is to roughly determine rcutoff based on the analysis of second order IFCs (Φαijβ), which are the harmonic response of the force acting on atom i (αdirection) resulted from the displacement of atom j (β-direction).

Results

Conclusion