Young's modulus of defective graphene sheet from intrinsic thermal vibrations

27th IUPAP Conference on Computational Physics

物理学;计算机科学

Thomas, Siby^1 ; Mrudul, M.S.^1 ; Ajith, K.M.^1 ; Valsakumar, M.C.^2

Computational Physics Lab, Department of Physics, National Institute of Technology Karnataka (NITK), Surathkal, Mangalore

575025, India^1

Department of Physics, Indian Institute of Technology Palakkad, Ahalia Campus, Kozhipara, Palakkad

Kerala

678557, India^2

关键词: Atomistic simulations;    Classical molecular dynamics;    Long wavelength;    Stone-Wales defects;    Thermal vibration;    Vacancy Defects;    Vibration amplitude;    Youngs modulus;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/759/1/012048/pdf
DOI  :  10.1088/1742-6596/759/1/012048

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

Classical molecular dynamics simulations have been performed to establish a relation between thermally excited ripples and Young's modulus of defective graphene sheet within a range of temperatures. The presence of the out-of-plane intrinsic ripples stabilizes the graphene membranes and the mechanical stability is analyzed by means of thermal mean square vibration amplitude in the long wavelength regime. We observed that the presence of vacancy and Stone-Wales (SW) defects reduces the Young's modulus of graphene sheets. Graphene sheet with vacancy defects possess superior Young's modulus to that of a sheet with Stone-Wales defects. The obtained room temperature Young's modulus of pristine and defective graphene sheet is ∼ 1 TPa, which is comparable to the results of earlier experimental and atomistic simulation studies.