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Modeling mechanical properties of carbon molecular clusters and carbon nanostructural materials

Published online by Cambridge University Press:  11 February 2011

Vadim M. Levin ,
Julia S. Petronyuk  and
Inna V. Ponomareva
Vadim M. Levin
Affiliation:
Lab. of Acoustic Microscopy, Inst.of Biochemical Physics, Russian Academy of Sciences, 4 Kosygin St., Moscow, 119991, Russia
Julia S. Petronyuk
Affiliation:
Lab. of Acoustic Microscopy, Inst.of Biochemical Physics, Russian Academy of Sciences, 4 Kosygin St., Moscow, 119991, Russia
Inna V. Ponomareva
Affiliation:
Lab. of Acoustic Microscopy, Inst.of Biochemical Physics, Russian Academy of Sciences, 4 Kosygin St., Moscow, 119991, Russia
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Abstract

The concept of 2D elasticity of a graphene sheet together with the idea of stiffness of a single sp3 bond have been applied to theoretical evaluating elastic properties of diverse carbon states. 2D elastic moduli have been extracted from data on elastic moduli of crystalline graphite. Stiffness of the sp3 bond has been estimated from data on the elastic modulus of diamond. Efficiency of Van-der-Waals interaction has been taken from the elastic modulus C33 of crystalline graphite. Characteristics of single fullerene deformability have been computed by the molecular dynamics method. Theoretical estimations have been performed for single molecular clusters, pristine fullerite, HPHT phases of polymerized C60, etc. The estimations are in good agreement with experimental data on elastic properties and nanoscale structure of carbon states. The approach is effective for establishing interrelation between nanostructure and elastic properties, for prediction and classification of nanostructure in novel carbon materials.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 740: Symposium I – Nanomaterials for Structural Applications , 2002 , I7.2
Copyright
Copyright © Materials Research Society 2003

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References

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