Mechanical properties of Graphene

Molecular dynamics simulations correlated to continuum based scaling laws

B. Javvaji, P. R. Budarapu, V. K. Sutrakar, D. Roy Mahapatra, M. Paggi, Goangseup Zi, Timon Rabczuk

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

In this paper, the combined effect of domain size, lattice orientation and crack length on the mechanical properties of Graphene, namely the yield strength and strain, are studied extensively based on molecular dynamics simulations. Numerical predictions are compared with the continuum-based laws of size effect and multifractal scaling. The yield strength is found to vary with the specimen size as ≈L−1/3, which is in agreement with the multifractal scaling law, and with the inverse square of the initial crack length as ≈a0 -1/2, according to the Griffith's energy criterion for fracture.

Original languageEnglish
Pages (from-to)319-327
Number of pages9
JournalComputational Materials Science
Volume125
DOIs
Publication statusPublished - 2016 Dec 1

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Graphite
Scaling laws
Graphene
Scaling Laws
scaling laws
Molecular Dynamics Simulation
Mechanical Properties
Yield stress
Molecular dynamics
graphene
Crack
Continuum
mechanical properties
yield strength
molecular dynamics
continuums
Cracks
Mechanical properties
Size Effect
Computer simulation

Keywords

  • Graphene fracture
  • Lattice orientation effect
  • Molecular dynamics
  • Multifractal scaling law
  • Size effect law
  • Size-scale effects

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

Mechanical properties of Graphene : Molecular dynamics simulations correlated to continuum based scaling laws. / Javvaji, B.; Budarapu, P. R.; Sutrakar, V. K.; Mahapatra, D. Roy; Paggi, M.; Zi, Goangseup; Rabczuk, Timon.

In: Computational Materials Science, Vol. 125, 01.12.2016, p. 319-327.

Research output: Contribution to journalArticle

Javvaji, B. ; Budarapu, P. R. ; Sutrakar, V. K. ; Mahapatra, D. Roy ; Paggi, M. ; Zi, Goangseup ; Rabczuk, Timon. / Mechanical properties of Graphene : Molecular dynamics simulations correlated to continuum based scaling laws. In: Computational Materials Science. 2016 ; Vol. 125. pp. 319-327.
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