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Title: Stone-Wales Defects Created by Low Energy Recoils in Single-walled Silicon Carbide Nanotubes

Abstract

The defect creation at low energy events was studied using density functional theory molecular dynamics simulations in silicon carbide nanotubes, and the displacement threshold energies determined exhibit a dependence on sizes, which decrease with decreasing diameter of the nanotubes. The Stone-Wales (SW) defect, which is a common defect configurations induced through irradiation in nanotubes, has also been investigated, and the formation energies of the SW defects increase with increasing diameter of the nanotubes. The mean threshold energies were found to be 23 and 18 eV for Si and C in armchair (5,5) nanotubes.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
983432
Report Number(s):
PNNL-SA-68355
Journal ID: ISSN 0021-8979; JAPIAU; KC0201020; TRN: US201014%%327
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics, 106(8):Art. No. 084305
Additional Journal Information:
Journal Volume: 106; Journal Issue: 8; Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; DEFECTS; FUNCTIONALS; IRRADIATION; NANOTUBES; SILICON CARBIDES; Stone-Wales Defects; Ab initio calculations; Silicon Carbide Nanotubes; Radiation damage

Citation Formats

Wang, Zhiguo, Gao, Fei, Li, JINGBO, Zu, Xiaotao T, and Weber, William J. Stone-Wales Defects Created by Low Energy Recoils in Single-walled Silicon Carbide Nanotubes. United States: N. p., 2009. Web. doi:10.1063/1.3238307.
Wang, Zhiguo, Gao, Fei, Li, JINGBO, Zu, Xiaotao T, & Weber, William J. Stone-Wales Defects Created by Low Energy Recoils in Single-walled Silicon Carbide Nanotubes. United States. doi:10.1063/1.3238307.
Wang, Zhiguo, Gao, Fei, Li, JINGBO, Zu, Xiaotao T, and Weber, William J. Thu . "Stone-Wales Defects Created by Low Energy Recoils in Single-walled Silicon Carbide Nanotubes". United States. doi:10.1063/1.3238307.
@article{osti_983432,
title = {Stone-Wales Defects Created by Low Energy Recoils in Single-walled Silicon Carbide Nanotubes},
author = {Wang, Zhiguo and Gao, Fei and Li, JINGBO and Zu, Xiaotao T and Weber, William J},
abstractNote = {The defect creation at low energy events was studied using density functional theory molecular dynamics simulations in silicon carbide nanotubes, and the displacement threshold energies determined exhibit a dependence on sizes, which decrease with decreasing diameter of the nanotubes. The Stone-Wales (SW) defect, which is a common defect configurations induced through irradiation in nanotubes, has also been investigated, and the formation energies of the SW defects increase with increasing diameter of the nanotubes. The mean threshold energies were found to be 23 and 18 eV for Si and C in armchair (5,5) nanotubes.},
doi = {10.1063/1.3238307},
journal = {Journal of Applied Physics, 106(8):Art. No. 084305},
issn = {0021-8979},
number = 8,
volume = 106,
place = {United States},
year = {2009},
month = {10}
}