High-Throughput Estimation of Phonon Thermal Conductivity from First-Principles Calculations of Elasticity

Thermal conductivity is a crucial property for thermal management of modern electronics, thermal energy conversion, and energy sustainable development. However, it is very expensive and time-consuming to calculate the phonon thermal conductivity of materials through the fully ab initio calculations or molecular dynamics simulations. Exploiting the fundamental correlation between elastic properties (bulk and shear modulus) and phonon thermal conductivity of crystalline materials, we develop an efficient method, phonon-elasticity-thermal (PET) model to rapidly and accurately estimate the phonon thermal conductivity at the high-temperature limit based on the Born-von Karman periodic boundary condition and Umklapp phonon-phonon scattering relaxation time approximation. As a demonstration, we calculate the phonon thermal conductivities of 226 inorganic solid materials covering the whole 7 crystalline systems within a high-throughput calculation framework on account of our PET model. The high-throughput prediced phonon thermal conductivities is in good agreement with experimental measurements. Our results imply the potential application of the elasticity-based phonon thermal conductivity estimation to screen or guide the material discovery of target phonon thermal conductivity and also provide a reference for the study of phonon-elasticity-thermal relationship.

Automated summary

Thermal conductivity is a crucial property for various applications, and accurately estimating it is expensive and time-consuming. In this study, we develop an efficient method to estimate the phonon thermal conductivity based on the correlation between elastic properties and thermal conductivity. Our method is validated by calculating the thermal conductivity of 226 inorganic materials and comparing the results with experimental measurements. The results suggest the potential application of this method in material discovery and understanding the phonon-elasticity-thermal relationship.