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Coarse‐grained modeling and simulation of graphene sheets based on a discrete hyperelastic approach
Author(s) -
Qian Dong,
Zhou Zhong,
Zheng Qingjin
Publication year - 2015
Publication title -
international journal for numerical methods in engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.421
H-Index - 168
eISSN - 1097-0207
pISSN - 0029-5981
DOI - 10.1002/nme.4872
Subject(s) - hyperelastic material , continuum mechanics , discrete element method , finite element method , robustness (evolution) , mathematics , computer science , classical mechanics , physics , mechanics , chemistry , thermodynamics , biochemistry , gene
Summary 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 © 2014 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.