Characterizing mechanical properties of graphite using molecular dynamics simulation

Jia-Lin Tsai*, Jie Feng Tu

*Corresponding author for this work

Research output: Contribution to journalArticle

153 Scopus citations


The mechanical properties of graphite in the forms of single graphene layer and graphite flakes (containing several graphene layers) were investigated using molecular dynamics (MD) simulation. The in-plane properties, Young's modulus, Poisson's ratio, and shear modulus, were measured, respectively, by applying axial tensile stress and in-plane shear stress on the simulation box through the modified NPT ensemble. In order to validate the results, the conventional NVT ensemble with the applied uniform strain filed in the simulation box was adopted in the MD simulation. Results indicated that the modified NPT ensemble is capable of characterizing the material properties of atomistic structures with accuracy. In addition, it was found the graphene layers exhibit higher moduli than the graphite flakes; thus, it was suggested that the graphite flakes have to be expanded and exfoliated into numbers of single graphene layers in order to provide better reinforcement effect in nanocomposites.

Original languageEnglish
Pages (from-to)194-199
Number of pages6
JournalMaterials and Design
Issue number1
StatePublished - 1 Jan 2010


  • Atomic structure (F)
  • Mechanical (E)
  • Nano materials (A)

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