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.

高通量计算材料设计是材料科学中的一个新兴领域，它基于对物理相关特性的快速评估。晶格热导率（κ）是具有重大意义的材料的关键特性。但是，由于高昂的资源成本和耗时的过程，对κ进行高通量评估仍然是一个挑战。在本文中，我们提出了一种简洁的策略，可以有效地加速获得准确且收敛的κ的评估过程。该策略是在声子玻耳兹曼输运方程（BTE）与第一性原理计算相结合的框架中进行的。基于对谐波原子间力常数（IFC）的分析，足够大的截止半径（r^截断）是计算非谐IFC的关键参数，可以直接确定以获得满意的结果。此外，我们找到了一种简单的方法，可以通过快速重构κ的非谐波IFC相对于r ^cutof来大幅度地（约10倍）加速计算，这最终证明了选择的r ^cutoff是合适的。提出了二维石墨烯和磷光体以及本体SnSe来验证我们的方法，并研究了低维系统中热导率的长期争论性问题。本文提出的定量策略可能是快速评估可靠κ的良好候选者 因此，提供了有用的工具，可用于具有目标传热特性的高通量材料筛选和设计。