相关论文: Elastic constants of graphene: Comparison of empir…
The recent experiment [Science \textbf{321}, 385 (2008)] on the Young's modulus and third-order elastic stiffness of graphene are well explained in a very simple approach, where the graphene is described by a simplified system and the force…
In this paper, the validity and accuracy of three interatomic potentials and the continuum shell model of Ghaffari and Sauer [1] are investigated. The mechanical behavior of single-layered graphene sheets (SLGSs) under uniaxial stretching,…
We present the interatomic force constants and phonon dispersions of graphite and graphene from the LCBOPII empirical bond order potential. We find a good agreement with experimental results, particularly in comparison to other bond order…
Based on first-principles calculations, we resent a method to reveal the elastic properties of recently synthesized monolayer hydrocarbon, graphane. The in-plane stiffness and Poisson's ratio values are found to be smaller than those of…
Graphyne is a planar network of connected carbon chains, each formed by $n$ acetylene linkages. Uncountable ways to make these connections lead to uncountable structural graphyne families (GFs). As the synthesis of graphynes with $n > 1$…
There exist three conformers of hydrogenated graphene, referred to as chair-, boat-, or washboard-graphane. These systems have a perfect two-dimensional periodicity mapped onto the graphene scaffold, but they are characterized by a $sp^3$…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
The in-plane infinitesimal deformations of graphene are well understood: they can be computed by solving the equilibrium problem for a sheet of isotropic elastic material with suitable stretching stiffness and Poisson coefficient…
The accurate molecular dynamics simulation of weakly bound adhesive complexes, such as supported graphene, is challenging due to the lack of an adequate interface potential. Instead of the widely used Lennard-Jones potential for weak and…
We handshake statistical mechanics with continuum mechanics to develop a methodology for consistent evaluation of the continuum scale properties of graphene. The scope is kept limited to elastic modulus, $E$, which has been reported to vary…
Bond stretching and angle bending force fields, appropriate to describe in-plane motion of graphene sheets, are derived using first principles' methods. The obtained force fields are fitted by analytical anharmonic energy potential…
We present a simple torsional potential for graphene to accurately describe its out-of-plane deformations. The parameters of the potential are derived through appropriate fitting with suitable DFT calculations regarding the deformation…
Using the valence force field model of Perebeinos and Tersoff [Phys. Rev. B {\bf79}, 241409(R) (2009)], different energy modes of suspended graphene subjected to tensile or compressive strain are studied. By carrying out Monte Carlo…
We present a calculation of the free energy, the surface free energy and the elastic constants ("Lam'e parameters" i.e, Poisson ratio, Young's modulus) of graphene flakes on the level of the density functional theory employing different…
We propose a geometrically and physically nonlinear discrete mechanical model of graphene that assigns an energetic cost to changes in bond lengths, bond angles, and dihedral angles. We formulate a variational equilibrium problem for a…
We consider a discrete model of a graphene sheet with atomic interactions governed by a harmonic approximation of the 2nd-generation Brenner potential that depends on bond lengths, bond angles, and two types of dihedral angles. A continuum…
An atomistic to continuum model for a graphene sheet undergoing bending is presented. Under the assumption that the atomic interactions are governed by a harmonic approximation of the 2nd-generation Brenner REBO (reactive empirical…
We present measurements on in-plane Young's modulus and the Gr\"{u}neisen parameter of multilayer graphene with varying number of layers, obtained through {\it in situ} bulge tests. Accurate determination of their elastic parameters poses a…
We present a model to study Young's modulus and Poisson's ratio of the composite material of amorphous nanowires. It is an extension of the model derived by two of us [Da Fonseca and Galvao, Phys. Rev. Lett. 92, 175502 (2004)] to study the…
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…