摘要
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 ofκremains 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 convergedκ.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 ofκwith respect to the rcutof,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 reliableκand thus provides useful tool for high-throughput materials screening and design with targeted thermal transport properties.
基金
This work is supported by the Deutsche Forschungsgemeinschaft(DFG)(Project number:HU 2269/2-1).
