• 文献标题:   Coarse-grained modeling and simulation of graphene sheets based on a discrete hyperelastic approach
  • 文献类型:   Article
  • 作  者:   QIAN D, ZHOU Z, ZHENG QJ
  • 作者关键词:   molecular mechanic, meshfree method, multiscale, nanomechanic, spatial secant, graphene sheet
  • 出版物名称:   INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING
  • ISSN:   0029-5981 EI 1097-0207
  • 通讯作者地址:   Univ Texas Dallas
  • 被引频次:   1
  • DOI:   10.1002/nme.4872
  • 出版年:   2015

▎ 摘  要

A discrete hyperelastic model was developed in this paper for a single atomic layer of graphene structure that was originally planar. This model can be viewed as an extension to the well-known continuum hyperelastic model. Based on the discrete nature of the atomic structure, the notion of discrete mapping and the concept of spatial secant were introduced. The spatial secant served as a deformation measure that provided a geometric exact mapping in the discrete sense between the atomistic and continuum representations. By incorporating a physics-based interatomic potential, the corresponding discrete hyperelastic model was then established. After an introduction of the model, the computational implementation using the Galerkin finite element and/or meshfree method was outlined. The computational framework was then applied to study of the mechanics of graphene sheets. Extensive comparisons with full-scale molecular mechanics simulations and experimental measurement were made to illustrate the robustness of this approach. Copyright (C) 2015 John Wiley & Sons, Ltd.