Predicting Mechanical Properties of Boron Nitride Nanosheets Obtained from Molecular Dynamics Simulation: A Machine Learning Method

Abstract

Obtaining the mechanical properties of boron nitride nanosheets (BNNSs) requires extensive computational atomistic simulations, so it is necessary to predict to reduce time costs. In this work, we obtained the ultimate tensile strength and Young’s modulus of the BNNS material through molecular dynamics (MDs) simulations by taking into account factors, such as the BNNSs’ chirality, layer number, ambient temperature, and strain rate. Subsequently, employing comprehensive training and optimization of the MDs data, we developed multiple ML models to estimate the ultimate tensile strength and Young’s modulus. Among these models, the random forest model was chosen for its accurate prediction of the mechanical properties of the BNNSs, offering significant benefits for performance analysis and the engineering design of two-dimensional nanomaterials resembling BNNSs. Finally, based on the predicted results of the ML models, we propose a predictive model for the mechanical properties of the BNNSs, which serves as a valuable reference for future research endeavors.