High-throughput computational discovery of 40 ultralow thermal conductivity and 20 highly anisotropic crystalline materials

Abstract

We performed ab-initio driven density functional theory-based high throughput computations to search for materials with low thermal conductivity and high thermal transport anisotropy. We shortlisted a pool of 429 stable ternary semiconductors from the Materials Project and obtained phonon thermal conductivity by solving the Boltzmann transport equation on 225 materials. We found the lowest thermal conductivity of 0.16 W/m-K in SbRbK2 and 40 materials with a thermal conductivity lower than 1 W/m-K at 300 K. For anisotropic thermal transport, we have identified six materials with anisotropy larger than 5 and 20 with thermal transport anisotropy higher than the largest reported literature value.

Graph theory and graph neural network assisted high-throughput crystal structure prediction and screening for energy conversion and storage

“…The large MSD value leads to the identication of rattling atoms within the crystal. 47,48 Both the P 3 parameter and MSD serve as valuable material descriptors, allowing for a rapid screening of crystalline materials with exceptionally ultralow LTC. These plots depict the relationship between LTC and the P 3 parameter and MSD for the 123 DFT veried structures.…”