期刊
MATERIALS
卷 14, 期 17, 页码 -出版社
MDPI
DOI: 10.3390/ma14175042
关键词
2D materials; mechanical response; uniaxial tension; numerical simulations
类别
资金
- Operational Program Competitiveness, Entrepreneurship and Innovation (NSRF 2014-2020) [Flag-ERA JTC-PCI2018-093137, MIS:5041612, MIS 5002772]
- European Union (European Regional Development Fund)
The mechanical response of graphene nanoribbons under uniaxial tension, as well as its dependence on the nanoribbon width, is explored through numerical simulations. Results obtained through different theoretical approaches are compared, and various elastic parameters are calculated to show their variation with the width of the nanoribbon.
The mechanical response of graphene nanoribbons under uniaxial tension, as well as its dependence on the nanoribbon width, is presented by means of numerical simulations. Both armchair and zigzag edged graphene nanoribbons are considered. We discuss results obtained through two different theoretical approaches, viz. density functional methods and molecular dynamics atomistic simulations using empirical force fields especially designed to describe interactions within graphene sheets. Apart from the stress-strain curves, we calculate several elastic parameters, such as the Young's modulus, the third-order elastic modulus, the intrinsic strength, the fracture strain, and the Poisson's ratio versus strain, presenting their variation with the width of the nanoribbon.
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