Xiaoju Guo et al 2009 J. Phys.: Condens. Matter 21 485405 doi:10.1088/0953-8984/21/48/485405
Unbinding force of chemical bonds and tensile strength in strong crystals
Xiaoju Guo1, Li-Min Wang1, Bo Xu1, Zhongyuan Liu1, Dongli Yu1, Julong He1, Hui-Tian Wang2 and Yongjun Tian1,3
Show affiliationsA model of covalent and ionic bond strength is proposed in terms of the tensile unbinding force by introducing the concept of the effectively bonded valence electron (EBVE) number of a chemical bond. Bond strength proves to be exclusively dependent on two microscopic parameters: bond length and EBVE number. This model allows us to determine bond strength for a variety of crystals and accounts for the observation that a low-coordination number of binding atoms has a tendency to higher bond strength. For crystals of simple structures, we propose linking bond strength to the theoretical tensile strength of a crystal; the latter reproduces the results of first-principles calculations. The model also allows for the assessment of the theoretical tensile strength of graphene and single-walled nanotubes constructed with typical material systems.
- PACS
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61.50.Lt Crystal binding; cohesive energy
62.25.-g Mechanical properties of nanoscale systems
- Subjects
- Dates
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Issue 48 (2 December 2009)
Received 2 July 2009, in final form 25 September 2009
Published 6 November 2009
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Unbinding force of chemical bonds and tensile strength in strong crystals
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