Abstract
Abstract A temperature-dependent intrinsic property of monolayer graphene, the negative Poisson’s ratio (NPR), is investigated in the present study. The classical molecular dynamics (MD) method is employed and the Erhart-Albe hybrid potential, i.e. the combination of the reactive empirical bond order (REBO) and the Tersoff potentials, is used for the graphene sheet in the numerical simulation. In the simulation process, the graphene sheet is assumed to be free standing with in-plane periodical boundary condition and under an ambient temperature up to 1000 K. Our study shows that the graphene NPR is decreased with the increase of temperature. Besides, we also perform the simulation of the graphene negative temperature expansion coefficient (NTEC) as an indirect validation of the present MD model. The characteristics of the nonlinear variations for both the NPR and the NTEC of a pristine graphene sheet are investigated. Our MD results at low temperature (0.1 K) further prove the intrinsic and anisotropic property of NPR for graphene.
Highlights
Graphene has attracted significant interest from scientific community and industry due to its extraordinary physical and chemistry properties [1] since it was first discovered in 2004 [2]
negative Poisson’s ratio (NPR) in graphene with 10% applied strain It is found that the present NPR results are much lower than that of -0.158 as predicted in the open literature [32, 33]
This paper deals with the thermal effect on the NPR and negative temperature expansion coefficient (NTEC) of monolayer graphene by molecular dynamics (MD) simulation with a hybrid potential
Summary
Graphene has attracted significant interest from scientific community and industry due to its extraordinary physical and chemistry properties [1] since it was first discovered in 2004 [2]. The Poisson’s ratio is used to describe the phenomenon in a material whose deformation perpendicular to the loading direction. Assuming that a load (or strain) is applied along the 11 direction and a strain along the 22 direction (perpendicular to the 11 direction) will be observed. The definitions of the total and incremental Poisson’s ratios respectively can be defined as ν12 = − ε22 ε11 (1) ν1in2 − dε dε11 (2). Where strain ε is defined as a physical quantity describing the ratio of deformation to the original length. An early research [16] in 2009 performed a Monte-
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