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单层石墨烯片的弯曲:晶格与连续介质方法。

The bending of single layer graphene sheets: the lattice versus continuum approach.

机构信息

Advanced Composites Centre for Innovation and Science, University of Bristol, Bristol, UK.

出版信息

Nanotechnology. 2010 Mar 26;21(12):125702. doi: 10.1088/0957-4484/21/12/125702. Epub 2010 Mar 2.

Abstract

The out-of-plane bending behaviour of single layer graphene sheets (SLGSs) is investigated using a special equivalent atomistic-continuum model, where the C-C bonds are represented by deep shear bending and axial stretching beams and the graphene properties by a homogenization approach. SLGS models represented by circular and rectangular plates are subjected to linear and nonlinear geometric point loading, similar to what is induced by an atomic force microscope (AFM) tip. The graphene models are developed using both a lattice and a continuum finite element discretization of the partial differential equations describing the mechanics of the graphene. The minimization of the potential energy allows us to identify the thickness, elastic parameters and force/displacement histories of the plates, in good agreement with other molecular dynamic (MD) and experimental results. We note a substantial equivalence of the linear elastic mechanical properties exhibited by circular and rectangular sheets, while some differences in the nonlinear geometric elastic regime for the two geometrical configurations are observed. Enhanced flexibility of SLGSs is observed by comparing the nondimensional force versus displacement relations derived in this work and the analogous ones related to equivalent plates with conventional isotropic materials.

摘要

采用特殊的等效原子-连续体模型研究了单层石墨烯片(SLGS)的面外弯曲行为,其中 C-C 键由深剪切弯曲和轴向拉伸梁表示,石墨烯特性由均匀化方法表示。采用类似于原子力显微镜(AFM)尖端诱导的线性和非线性几何点加载的方法对圆形和矩形板的 SLGS 模型进行了受力。采用描述石墨烯力学的偏微分方程的晶格和连续有限元离散化方法对石墨烯模型进行了开发。通过最小化势能,我们可以确定板的厚度、弹性参数和力/位移历史,与其他分子动力学(MD)和实验结果吻合良好。我们注意到圆形和矩形板表现出的线性弹性力学性能具有实质性的等效性,而在两种几何构型的非线性几何弹性范围内观察到一些差异。通过比较本文推导的无量纲力与位移关系和具有传统各向同性材料的等效板的类似关系,可以观察到 SLGS 的柔韧性增强。

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