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Coupled atomistic‐continuum simulation of the mechanical properties of single‐layered graphene sheets
Author(s) -
Zheng Qige,
Wackerfuß Jens
Publication year - 2019
Publication title -
pamm
Language(s) - English
Resource type - Journals
ISSN - 1617-7061
DOI - 10.1002/pamm.201900115
Subject(s) - finite element method , graphene , smoothing , materials science , domain (mathematical analysis) , classical mechanics , mechanics , mathematical analysis , physics , mathematics , nanotechnology , thermodynamics , statistics
The purpose of this work is the multiscale modeling of a single‐layered graphene sheet. The model is divided into three parts. One is an atomistic domain which is simulated with the atomic‐scale finite element method (AFEM). Another is a continuum domain. In this domain, the mechanical properties are investigated by using a finite element based on a nonlocal continuum shell model with a high order strain gradient. To be exact, it is a 4‐node 60‐generalized degree of freedom (DOF) Mindlin–Reissner finite shell element with a second order strain gradient. In the third part, a new transitional finite element is developed for smoothing the transition between the atomistic domain and continuum domain.