Untitled

Abstract

While improving graphene production techniques seems to be critical for the successful development of practical graphene-based devices, another technological bottleneck stems from the fact that not all mechanisms controlling the coupled thermal-mechanical-electrical behavior of graphene-based materials are fully known at present. In this work, we specifically aim to propose a methodology to investigate the behavior of controlled distributions of point defects in graphene. We present a bondwise force-constant model derived from the adaptive intermolecular reactive empirical bond-order (AIREBO) potential and compare the force-constant values with those obtained from other interatomic potentials. In addition, we present a particular computational scheme that, while preserving the advantages of discrete dislocation theory, allows the assessment of the stability of discrete defects. In particular, we study two dislocation dipole configurations: glide and shuffle.