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Coupled atomistic-continuum simulation of the mechanical properties of single-layered graphene sheets

Zheng, Qige
Wackerfuß, Jens

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.

Citation
In: Proceedings in Applied Mathematics & Mechanics (PAMM) Volume 19 / Issue 1 (2019-11-18) , S. e201900115; EISSN 1617-7061
Collections
@article{doi:10.17170/kobra-202101223031,
  author    ={Zheng, Qige and Wackerfuß, Jens},
  title    ={Coupled atomistic-continuum simulation of the mechanical properties of single-layered graphene sheets},
  keywords ={620 and Mehrschichtsystem and Platte and Schale and Graphen and Modellierung},
  copyright  ={http://creativecommons.org/licenses/by/4.0/},
  language ={en},
  journal  ={Proceedings in Applied Mathematics & Mechanics (PAMM)},
  year   ={2019-11-18}
}