Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study

TL;DR

This study uses first-principles molecular dynamics to systematically investigate radiation damage in graphite, revealing various defect structures, their formation mechanisms, and potential for defect engineering via electron beam irradiation.

Contribution

First-principles molecular dynamics simulations elucidate defect formation mechanisms and preferences in graphite under radiation, highlighting possibilities for controlled defect engineering.

Findings

Identified various defect structures with formation energies of 5-15 eV.

Clarified mechanisms of defect creation in graphite.

Proposed controlled defect engineering using electron beam irradiation.

Abstract

Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first principles molecular dynamics, we perform a systematic study of the non-equilibrium processes of radiation damage in graphite. Our study reveals a rich variety of defect structures (vacancies, interstitials, intimate interstitial-vacancy pairs, and in-plane topological defects) with formation energies of 5--15 eV. We clarify the mechanisms underlying their creation and find unexpected preferences for particular structures. Possibilities of controlled defect-assisted engineering of nanostructures are analyzed. In particular, we conclude that the selective creation of two distinct low-energy intimate Frenkel pair defects can be achieved by using a 90--110 keV electron beam irradiation.