Elastic properties and mechanical stability of bilayer graphene: molecular dynamics simulations

Carlos P. Herrero () and Rafael Ramírez
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Carlos P. Herrero: Consejo Superior de Investigaciones Científicas (CSIC)
Rafael Ramírez: Consejo Superior de Investigaciones Científicas (CSIC)

The European Physical Journal B: Condensed Matter and Complex Systems, 2023, vol. 96, issue 11, 1-16

Abstract: Abstract Graphene has become in last decades a paradigmatic example of two-dimensional and so-called van-der-Waals layered materials, showing large anisotropy in their physical properties. Here, we study the elastic properties and mechanical stability of graphene bilayers in a wide temperature range by molecular dynamics simulations. We concentrate on in-plane elastic constants and compression modulus, as well as on the atomic motion in the out-of-plane direction. Special emphasis is placed upon the influence of anharmonicity of the vibrational modes on the physical properties of bilayer graphene. We consider the excess area appearing in the presence of ripples in graphene sheets at finite temperatures. The in-plane compression modulus of bilayer graphene is found to decrease for rising temperature, and results to be higher than for monolayer graphene. We analyze the mechanical instability of the bilayer caused by an in-plane compressive stress. This defines a spinodal pressure for the metastability limit of the material, which depends on the system size. Finite-size effects are described by power laws for the out-of-plane mean-square fluctuation, compression modulus, and spinodal pressure. Further insight into the significance of our results for bilayer graphene is gained from a comparison with data for monolayer graphene and graphite. Graphic abstract

Date: 2023
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DOI: 10.1140/epjb/s10051-023-00616-w

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