Mechanical properties of graphene oxide from machine-learning-driven simulations

Chem Commun (Camb). 2025 Jun 26. doi: 10.1039/d5cc02753e. Online ahead of print.

Abstract

Graphene oxide (GO) materials have complex chemical structures that are linked to their macroscopic properties. Here we show that first-principles simulations with a machine-learned interatomic potential can predict the mechanical properties of GO sheets in agreement with experiment and provide atomistic insights into the mechanisms of strain and fracture. Our work marks a step towards understanding and controlling mechanical properties of carbon-based materials with the help of atomistic machine learning.