Mechanical properties of graphynes under tension : a molecular dynamics study

Y. Y. Zhang, Q. X. Pei, C. M. Wang

    Research output: Contribution to journalArticlepeer-review

    Abstract

    Graphyne is the allotrope of graphene. In this letter, four different graphynes (α, β, γ, and 6,6,12-graphenes) are investigated by molecular dynamics simulations to explore their mechanical properties and failure mechanisms. It is found that the presence of the acetylenic linkages in graphynes leads to a significant reduction in fracture stress and Young’s modulus with the degree of reduction being proportional to the percentage of the linkages. This deterioration in mechanical properties stems from the low atom density in graphynes and weak single bonds in the acetylenic linkages where the facture is initiated.
    Original languageEnglish
    Pages (from-to)081909-1-081909-4
    Number of pages4
    JournalApplied Physics Letters
    Volume101
    Issue number8
    DOIs
    Publication statusPublished - 2012

    Keywords

    • atom density
    • computer simulation
    • fractures
    • graphene
    • molecular dynamics

    Fingerprint

    Dive into the research topics of 'Mechanical properties of graphynes under tension : a molecular dynamics study'. Together they form a unique fingerprint.

    Cite this