Journal article
The role of vacancy defects and holes in the fracture of carbon nanotubes
Chemical physics letters, Vol.390(4), pp.413-420
2004
DOI: 10.1016/j.cplett.2004.04.054
Abstract
We present quantum mechanical calculations using density functional theory and semiempirical methods, and molecular mechanics (MM) calculations with a Tersoff–Brenner potential that explore the role of vacancy defects in the fracture of carbon nanotubes under axial tension. These methods show reasonable agreement, although the MM scheme systematically underestimates fracture strengths. One- and two-atom vacancy defects are observed to reduce failure stresses by as much as ∼26% and markedly reduce failure strains. Large holes – such as might be introduced via oxidative purification processes – greatly reduce strength, and this provides an explanation for the extant theoretical–experimental discrepancies.
Details
- Title: Subtitle
- The role of vacancy defects and holes in the fracture of carbon nanotubes
- Creators
- Steven L Mielke - Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208-3113, USADiego Troya - Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208-3113, USASulin Zhang - Department of Mechanical Engineering, Northwestern University, Evanston, IL 60208-3111, USAJe-Luen Li - Department of Chemistry, Princeton University, Princeton, NJ 08544-1009, USAShaoping Xiao - Department of Mechanical and Industrial Engineering and Center for Computer-Aided Design, The University of Iowa, Iowa City, IA 52242-1527, USARoberto Car - Department of Chemistry, Princeton University, Princeton, NJ 08544-1009, USARodney S Ruoff - Department of Mechanical Engineering, Northwestern University, Evanston, IL 60208-3111, USAGeorge C Schatz - Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208-3113, USATed Belytschko - Department of Mechanical Engineering, Northwestern University, Evanston, IL 60208-3111, USA
- Resource Type
- Journal article
- Publication Details
- Chemical physics letters, Vol.390(4), pp.413-420
- Publisher
- Elsevier B.V
- DOI
- 10.1016/j.cplett.2004.04.054
- ISSN
- 0009-2614
- eISSN
- 1873-4448
- Language
- English
- Date published
- 2004
- Academic Unit
- Mechanical Engineering
- Record Identifier
- 9984064104302771
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