Method for predicting grain boundary thermal conductivities based on local atomic environments. On the left, the SOAP descriptor is utilized for grain boundary structure whilercis the cutoff radius of the SOAP descriptor. On the right, local distortion factors, Gaussian-smeared atomic thermal conductivities, and distributions of local atomic environments are groups classified from hierarchical clustering (green: highly under-coordinated; red: moderately under-coordinated or strongly strained; grey: moderately strained, weakly strained, or bulk-like) are presented from top to down to reveal the relation between the grain boundary structure and the thermal transport. Reproduced with permission.[164]Copyright 2020, Nature Publishing Group UK London.
