Structural Characterization of Grain Boundaries and Machine Learning of Grain Boundary Energy and Mobility

Abstract: Recent advances in the numerical representation of materials opened the way for successful machine learning of grain boundary (GB) energies and the classification of GB mobility and shear coupling. Two representations were needed for these machine learning applications: 1) the ASR representation, based on averaged local environment descriptors; and 2) the LER descriptor, based on fractions of globally unique local environments within the entire GB system. We present a detailed tutorial on how to construct these two representations to learn energy, mobility and shear coupling. Additionally, we catalog some of the null results encountered along the way.