Mechanically induced defects and strength of BN nanotubes

Holger F. Bettinger, Traian Dumitricǎ, Gustavo E. Scuseria, Boris I. Yakobson

Research output: Contribution to journalArticle

121 Scopus citations

Abstract

We identify, by dislocation theory and molecular dynamics simulations, possible dislocation dipoles (57|7|5 and 4|8|8|4) as defect nuclei under tension in boron nitride nanotubes. The formation energies of the dipoles are then evaluated by ab initio gradient-corrected density functional theory. The 5|7|7|5 dipole appears to be more favorable in spite of its homoelemental B-B and N-N bonds. Compared to carbon nanotubes, the formation energy of the primary defect is higher and remains positive at larger strain in boron nitride nanotubes, thus suggesting greater yield resistance.

Original languageEnglish (US)
Article number041406
Pages (from-to)414061-414064
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number4
DOIs
StatePublished - Jan 15 2002

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