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

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 nonequilibrium 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.

Authors:
; ; ;  [1]
  1. Ecole Polytechnique Federale de Lausanne (EPFL), Institute of Chemical Sciences and Engineering, CH-1015 Lausanne (Switzerland)
Publication Date:
OSTI Identifier:
20957782
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 75; Journal Issue: 11; Other Information: DOI: 10.1103/PhysRevB.75.115418; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ELECTRON BEAMS; EV RANGE; FORMATION HEAT; FRENKEL DEFECTS; GRAPHITE; INTERSTITIALS; IRRADIATION; KEV RANGE; MOLECULAR DYNAMICS METHOD; NANOSTRUCTURES; PHYSICAL RADIATION EFFECTS

Citation Formats

Yazyev, Oleg V., Tavernelli, Ivano, Rothlisberger, Ursula, and Helm, Lothar. Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study. United States: N. p., 2007. Web. doi:10.1103/PHYSREVB.75.115418.
Yazyev, Oleg V., Tavernelli, Ivano, Rothlisberger, Ursula, & Helm, Lothar. Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study. United States. doi:10.1103/PHYSREVB.75.115418.
Yazyev, Oleg V., Tavernelli, Ivano, Rothlisberger, Ursula, and Helm, Lothar. Thu . "Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study". United States. doi:10.1103/PHYSREVB.75.115418.
@article{osti_20957782,
title = {Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study},
author = {Yazyev, Oleg V. and Tavernelli, Ivano and Rothlisberger, Ursula and Helm, Lothar},
abstractNote = {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 nonequilibrium 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.},
doi = {10.1103/PHYSREVB.75.115418},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 11,
volume = 75,
place = {United States},
year = {Thu Mar 15 00:00:00 EDT 2007},
month = {Thu Mar 15 00:00:00 EDT 2007}
}