Molecular dynamics study on the thermal conductivity and mechanical properties of boron doped graphene

Bohayra Mortazavi, Said Ahzi

Research output: Contribution to journalArticle

49 Citations (Scopus)

Abstract

We investigated the effects of boron atoms substitution on the thermal conductivity and mechanical properties of single-layer graphene using the non-equilibrium molecular dynamics (NEMD) simulations. By performing the uniaxial tension simulations, we observed that substituted boron atoms slightly decrease the elastic modulus and tensile strength of graphene. On the other hand, it was observed that only 0.75% concentration of boron atoms in graphene reduces the thermal conductivity of graphene by more than 60% and leads to vanishing chirality effect.

Original languageEnglish
Pages (from-to)1503-1507
Number of pages5
JournalSolid State Communications
Volume152
Issue number15
DOIs
Publication statusPublished - Aug 2012
Externally publishedYes

Fingerprint

Boron
Graphite
Graphene
Molecular dynamics
Thermal conductivity
graphene
boron
thermal conductivity
mechanical properties
molecular dynamics
Mechanical properties
Atoms
atoms
Chirality
chirality
tensile strength
modulus of elasticity
Substitution reactions
Tensile strength
simulation

Keywords

  • A. Boron doped graphene
  • B. Mechanical properties
  • C. Thermal conductivity
  • D. Molecular dynamics

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Chemistry(all)
  • Materials Chemistry

Cite this

Molecular dynamics study on the thermal conductivity and mechanical properties of boron doped graphene. / Mortazavi, Bohayra; Ahzi, Said.

In: Solid State Communications, Vol. 152, No. 15, 08.2012, p. 1503-1507.

Research output: Contribution to journalArticle

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