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- Title
Accelerating evaluation of converged lattice thermal conductivity.
- Authors
Qin, Guangzhao; Hu, Ming
- 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. THERMOELECTRICS: Speeding up the calculations A combination of phonon Boltzmann transport equation with first-principles calculations can significantly speed up the calculation of the lattice thermal conductivity for a number of materials. The lattice thermal conductivity is a parameter that is crucial for determining the energy conversion efficiency of thermoelectric materials. However, its evaluation is based on time-consuming calculations, which limits the possibility to exploit high-throughput computations for determining high-performance thermoelectric materials. Most approaches rely on the calculation of interatomic force constants; now, Guangzhao Qin and Ming Hu from Aachen, Germany, propose a way to speed up these calculations by almost an order of magnitude, by solving the cutoff distance problem and determining the necessary region for calculations. The proposed methodology is used to determine the lattice conductivity of graphene and other materials, and will be useful for the investigation of thermal properties of various materials through high-throughput studies.
- Publication
NPJ Computational Materials, 2018, Vol 4, Issue 1, pN.PAG
- ISSN
2057-3960
- Publication type
Article
- DOI
10.1038/s41524-017-0058-3