Modeling Approaches and Structure–Property Relationships in Defective Graphene

Abstract

Molecular dynamics (MD) simulation enables the effective investigation of mechanical properties beyond the limitations of experimental approaches. This review examines advances in large-scale atomistic simulations of defective graphene, focusing on structural parameters, interatomic potentials, defects, and loading conditions. Different types of defects, such as vacancies, Stone-Wales transformations, and grain boundaries, have been found to considerably affect the mechanical properties of graphene. This review critically analyzes the use of atomistic simulations, density functional theory, MD simulations, and continuum models for simulating defect-related phenomena. Special attention is given to the effects of defect density, orientation, and interactions on the stiffness, strength, and failure mechanisms. Moreover, this review highlights the role of loading direction, chirality, and temperature in governing anisotropic responses.