Homogenized elastic properties of graphene for moderate deformations (original) (raw)
Related papers
Homogenized Elastic Properties of Graphene for Small Deformations
Materials, 2013
In this paper, we provide the quantification of the linear and non-linear elastic mechanical properties of graphene based upon the judicious combination of molecular mechanics simulation results and homogenization methods. We clarify the influence on computed results by the main model features, such as specimen size, chirality of microstructure, the effect of chosen boundary conditions (imposed displacement versus force) and the corresponding plane stress transformation. The proposed approach is capable of explaining the scatter of the results for computed stresses, energy and stiffness and provides the bounds on graphene elastic properties, which are quite important in modeling and simulation of the virtual experiments on graphene-based devices.
Solid State Communications, 2014
The elastic deformation of a single-layer nanostructured graphene sheet is investigated using an atomistic-based continuum approach. This is achieved by equating the stored energy in a representative unit cell for a graphene sheet at atomistic scale to the strain energy of an equivalent continuum medium under prescribed boundary conditions. Proper displacement-controlled (essential) boundary conditions which generate a uniform strain field in the unit cell model are applied to calculate directly one elastic modulus at a time. Three atomistic finite element models are adopted with an assumption that the force interaction among carbon atoms can be modeled by either spring-like or beam elements. Thus, elastic moduli for graphene structure are determined based on the proposed modeling approach. Then, effective Young's modulus and Poisson's ratio are extracted from the set of calculated elastic moduli.
Evaluation of the in-plane effective elastic moduli of single-layered graphene sheet
International Journal of Mechanics and Materials in Design, 2012
In this paper, an equivalent continuumstructural mechanics approach is used to characterize the mechanical behaviour of nanostructured graphene. The in-plane elastic deformation of armchair graphene sheets is simulated by using finite element modelling. The model is based on the assumption that force interaction among carbon atoms can be modelled by load-carrying beams in a representative two-dimensional honeycomb lattice structure. The elastic properties of beam elements are determined by equating the energies of the molecular structure and the continuum beam model subjected to small strain deformation. Then an equivalent continuum technique is adopted to estimate effective elastic moduli from which elastic constants are extracted. A comparison of elastic constants obtained from current modelling concur with results reported in literature. With the multifunctional properties of graphene sheets as manifested in a broad range of industrial applications, determination of their elastic moduli will facilitate a better design of the corresponding materials at macroscopic level.
The bending of single layer graphene sheets: the lattice versus continuum approach
Nanotechnology, 2010
The out-of-plane bending behaviour of single layer graphene sheets (SLGSs) is investigated using a special equivalent atomistic-continuum model, where the C-C bonds are represented by deep shear bending and axial stretching beams and the graphene properties by a homogenization approach. SLGS models represented by circular and rectangular plates are subjected to linear and nonlinear geometric point loading, similar to what is induced by an atomic force microscope (AFM) tip. The graphene models are developed using both a lattice Q.1 and a continuum finite element discretization of the partial differential equations describing the mechanics of the graphene. The minimization of the potential energy allows us to identify the thickness, elastic parameters and force/displacement histories of the plates, in good agreement with other molecular dynamic (MD) and experimental results. We note a substantial equivalence of the linear elastic mechanical properties exhibited by circular and rectangular sheets, while some differences in the nonlinear geometric elastic regime for the two geometrical configurations are observed. Enhanced flexibility of SLGSs is observed by comparing the nondimensional force versus displacement relations derived in this work and the analogous ones related to equivalent plates with conventional isotropic materials.
The influence of strain on the elastic constants of graphene
Carbon, 2017
Indentation experiments on graphene membranes pre-stressed by hydrostatic pressure show an increase in effective elastic modulus from 300 N/m in non pressurized membranes to 700 N/m for pre-strains above 0.5 %. This pronounced dependence of the stiffness of graphene with strain is attributed to its high anharmonicity and the great influence of out of plane corrugations of this atomic thick membrane in its mechanical properties. Our experimental findings imply that graphene´s measured stiffness is highly influenced by the presence of corrugations and that the in plane elastic modulus corresponding to atomic bond stretching is more akin to 700 N/m, instead of the commonly accepted 340 N/m. 1-5
Numerical investigation of elastic mechanical properties of graphene structures
Materials and Design, 2010
The computation of the elastic mechanical properties of graphene sheets, nanoribbons and graphite flakes using spring based finite element models is the aim of this paper. Interatomic bonded interactions as well as van der Waals forces between carbon atoms are simulated via the use of appropriate spring elements expressing corresponding potential energies provided by molecular theory. Each layer is idealized as a spring-like structure with carbon atoms represented by nodes while interatomic forces are simulated by translational and torsional springs with linear behavior. The non-bonded van der Waals interactions among atoms which are responsible for keeping the graphene layers together are simulated with the Lennard-Jones potential using appropriate spring elements. Numerical results concerning the Young's modulus, shear modulus and Poisson's ratio for graphene structures are derived in terms of their chilarity, width, length and number of layers. The numerical results from finite element simulations show good agreement with existing numerical values in the open literature.
Equilibrium configuration and continuum elastic properties of finite sized graphene
Nanotechnology, 2006
This paper presents a continuum mechanics approach to modelling the elastic deformation of finite graphene sheets based on Brenner's potential. The potential energy of the graphene sheet is minimized for determining the equilibrium configuration. The four edges of the initially rectangular graphene sheet become curved at the equilibrium configuration. The curving of the sides is attributed to smaller coordination number for the atoms at the edges compared to that of the interior atoms. Considering two graphene models, with only two or all four edges constrained to be straight, the continuum Young's moduli of graphene are computed applying the Cauchy-Born rule. The computed elastic constants of the graphene sheet are found to conform to orthotropic material behaviour. The computed constants differ considerably depending on whether a minimized or unminimized configuration is used for computation.
Mechanical simulation of a single sheet of graphene: a study on the aplications of nanomaterials
2016
Graphene is a bidimensional carbon allotrope with a hexagonal molecular lattice, in which its mechanical, electrical and optical properties have motivated an intense level of research of the scientific community in the last decade. This dissertation’s main objectives are the development of a consistent finite element model for the both linear and non linear simulation of graphene’s mechanical behaviour. Two interatomic potentials were used in the linear simulations of the model to assess their influence on the elastic properties. Non linear simulations were performed to obtain graphene’s mechanical strength. The finite element model results are compared with results collected from previous works on the fields of molecular dynamics and other atomistic computational methods. The present study shows that finite element models are able to predict well the mechanical properties of graphene.
Effective elastic mechanical properties of single layer graphene sheets
2009
Abstract The elastic moduli of single layer graphene sheet (SLGS) have been a subject of intensive research in recent years. Calculations of these effective properties range from molecular dynamic simulations to use of structural mechanical models. On the basis of mathematical models and calculation methods, several different results have been obtained and these are available in the literature. Existing mechanical models employ Euler���Bernoulli beams rigidly jointed to the lattice atoms.