Thermodynamics of yield in boron nitride nanotubes

Traian Dumitrică, Holger F. Bettinger, Gustavo E. Scuseria, and Boris I. Yakobson
Phys. Rev. B 68, 085412 – Published 26 August 2003
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Abstract

We investigate the atomistic mechanism of yield to mechanical tension in boron nitride nanotubes. The formation energy of the first emerging defect is computed by accurate ab initio calculations. Its susceptibilities to mechanical tension is further evaluated in an economical fashion, when only load-free clusters need to be considered. The obtained thermodynamic threshold is above that of the homologuous carbon system, whose exceptional resistance to mechanical yield is already recognized.

  • Received 31 October 2002

DOI:https://doi.org/10.1103/PhysRevB.68.085412

©2003 American Physical Society

Authors & Affiliations

Traian Dumitrică1, Holger F. Bettinger2,*, Gustavo E. Scuseria2, and Boris I. Yakobson1,2,†

  • 1Center for Nanoscale Science and Technology, Department of Mechanical Engineering and Materials Science, Rice University, Houston, Texas 77251-1892, USA
  • 2Center for Nanoscale Science and Technology, Department of Chemistry, Rice University, Houston, Texas 77251-1892, USA

  • *Present address: Institut fur Organische Chemie II, Ruhr-Universität, Bochum, Germany.
  • Corresponding author. Electronic address: biy@rice.edu

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Vol. 68, Iss. 8 — 15 August 2003

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