We present findings on the structure, energies and behaviour of defects in irradiated graphitic carbon materials. Defect production due to high-energy nuclear radiations experienced in graphite moderators is generally associated with undesirable changes in internal energy, microstructure and physical properties--the so-called Wigner effect. On the flip side, the controlled introduction and ability to handle such defects in the electron beam is considered a desirable way to engineer the properties of carbon nanostructures. In both cases, the atomic-level details of structure and interaction are only just beginning to be understood. Here, using a model system of crystalline graphite, we show from first-principles calculations, new details in the behaviour of vacancy and interstitial defects. We identify a prominent barrier-state to energy release, reveal a surprising ability of vacancy defects to bridge the widely spaced atomic layers, and discuss physical property and microstructure changes during irradiation, including interactions with dislocations.

This article discusses the nature of radiation defects in graphite, reviewing past and recent developments in understanding their structure, interactions and effect on physical properties. The principal focus is on behaviour at the atomic and microstructural level, with an interest both in understanding graphite moderator damage in nuclear reactors and building a foundation for the range of emerging technological applications of defect-engineered graphitic materials. It is hoped that this article will both clarify the picture that has emerged over the last 50 years and provide a useful background to ongoing efforts

Generalized stacking-fault energies for the basal plane of graphite are calculated from first principles for slip along two high-symmetry directions. The rhombohedral fault energy compares well with experiment and the anisotropy in behaviour is consistent with observed dislocation network geometry. Utilizing these calculated fault energies within a modified Peierls-Nabarro model, we estimate the barrier for basal dislocation motion based on lattice friction. This is found to be extremely small, from which we conclude that dislocation network interaction and pinning, rather than the Peierls barrier, must determine the practical shear strength of graphite. However, at low dislocation densities or over small crystalline regions, the shear strength should tend to this lower limit. We discuss the relevance of this to the mechanism of lubrication