Inverse design of glass structure with deep graph neural networks.

ABSTRACT: Directly manipulating the atomic structure to achieve a specific property is a long pursuit in the field of materials. However, hindered by the disordered, non-prototypical glass structure and the complex interplay between structure and property, such inverse design is dauntingly hard for glasses. Here, combining two cutting-edge techniques, graph neural networks and swap Monte Carlo, we develop a data-driven, property-oriented inverse design route that managed to improve the plastic resistance of Cu-Zr metallic glasses in a controllable way. Swap Monte Carlo, as a sampler, effectively explores the glass landscape, and graph neural networks, with high regression accuracy in predicting the plastic resistance, serves as a decider to guide the search in configuration space. Via an unconventio

SUBMITTER: Wang Q 

PROVIDER: S-EPMC8429760 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature