Mechanics of thermally fluctuating membranes

Besides having unique electronic properties, graphene is claimed to be the strongest material in nature. In the press release of the Nobel committee it is claimed that a hammock made of a squared meter of one-atom thick graphene could sustain the wight of a 4 kg cat. More practically important are applications of graphene like scaffolds and sensors which are crucially dependent on the mechanical strength. Meter-sized graphene is even being considered for the lightsails in the starshot project to reach the star alpha centaury. The predicted strength of graphene is based on its very large Young modulus which is, per atomic layer, much larger than that of steel. This reasoning however would apply to conventional thin plates but does not take into account the peculiar properties of graphene as a thermally fluctuating crystalline membrane. It was shown recently both experimentally and theoretically that thermal fluctuations lead to a dramatic reduction of the Young modulus and increase of the bending rigidity for micron-sized graphene samples in comparison with atomic scale values. This makes the use of the standard F\"oppl-von Karman elasticity (FvK) theory for thin plates not directly applicable to graphene and other single atomic layer membranes. This fact is important because the current interpretation of experimental results is based on the FvK theory. In particular, we show that the FvK-derived Schwerin equation, routinely used to derive the Young modulus from indentation experiments has to be essentially modified for graphene at room temperature and for micron sized samples. Based on scaling analysis and atomistic simulation we investigate the mechanics of graphene under transverse load up to breaking. We determine the limits of applicability of the FvK theory and provide quantitative estimates for the different regimes.Comment: to appear in npj 2D Materials and Application

Scaling behavior and strain dependence of in-plane elastic properties of graphene

We show by atomistic simulations that, in the thermodynamic limit, the in-plane elastic moduli of graphene at finite temperature vanish with system size $L$ as a power law $~ L^{-\eta_u}$ with $\eta_u \simeq 0.325$, in agreement with the membrane theory. Our simulations clearly reveal the size and strain dependence of graphene's elastic moduli, allowing comparison to experimental data. Although the recently measured difference of a factor 2 between the asymptotic value of the Young modulus for tensilely strained systems and the value from {\it ab initio} calculations remains unsolved, our results do explain the experimentally observed increase of more than a factor 2 for a tensile strain of only a few permille. We also discuss the scaling of the Poisson ratio, for which our simulations disagree with the predictions of the self-consistent screening approximation.Comment: 5 figure

Diffusion-limited deposition with dipolar interactions: fractal dimension and multifractal structure

Computer simulations are used to generate two-dimensional diffusion-limited deposits of dipoles. The structure of these deposits is analyzed by measuring some global quantities: the density of the deposit and the lateral correlation function at a given height, the mean height of the upper surface for a given number of deposited particles and the interfacial width at a given height. Evidences are given that the fractal dimension of the deposits remains constant as the deposition proceeds, independently of the dipolar strength. These same deposits are used to obtain the growth probability measure through Monte Carlo techniques. It is found that the distribution of growth probabilities obeys multifractal scaling, i.e. it can be analyzed in terms of its $f(\alpha)$ multifractal spectrum. For low dipolar strengths, the $f(\alpha)$ spectrum is similar to that of diffusion-limited aggregation. Our results suggest that for increasing dipolar strength both the minimal local growth exponent $\alpha_{min}$ and the information dimension $D_1$ decrease, while the fractal dimension remains the same.Comment: 10 pages, 7 figure

Diffusion-limited deposition of dipolar particles

Deposits of dipolar particles are investigated by means of extensive Monte Carlo simulations. We found that the effect of the interactions is described by an initial, non-universal, scaling regime characterized by orientationally ordered deposits. In the dipolar regime, the order and geometry of the clusters depend on the strength of the interactions and the magnetic properties are tunable by controlling the growth conditions. At later stages, the growth is dominated by thermal effects and the diffusion-limited universal regime obtains, at finite temperatures. At low temperatures the crossover size increases exponentially as T decreases and at T=0 only the dipolar regime is observed.Comment: 5 pages, 4 figure

Melting temperature of graphene

We present an approach to the melting of graphene based on nucleation theory for a first order phase transition from the 2D solid to the 3D liquid via an intermediate quasi-2D liquid. The applicability of nucleation theory, supported by the results of systematic atomistic Monte Carlo simulations, provides an intrinsic definition of the melting temperature of graphene, $T_m$, and allows us to determine it. We find $T_m \simeq 4510$ K, about 250 K higher than that of graphite using the same interatomic interaction model. The found melting temperature is shown to be in good agreement with the asymptotic results of melting simulations for finite disks and ribbons of graphene. Our results strongly suggest that graphene is the most refractory of all known materials

Spiral graphone and one sided fluorographene nano-ribbons

The instability of a free-standing one sided hydrogenated/fluorinated graphene nano-ribbon, i.e. graphone/fluorographene, is studied using ab-initio, semiempirical and large scale molecular dynamics simulations. Free standing semi-infinite arm-chair like hydrogenated/fluorinated graphene (AC-GO/AC-GF) and boat like hydrogenated/fluorinated graphene (B-GO/B-GF) (nano-ribbons which are periodic along the zig-zag direction) are unstable and spontaneously transform into spiral structures. We find that rolled, spiral B-GO and B-GF are energetically more favorable than spiral AC-GO and AC-GF which is opposite to the double sided flat hydrogenated/fluorinated graphene, i.e. graphane/fluorographene. We found that the packed, spiral structures exhibit unexpected localized HOMO-LUMO at the edges with increasing energy gap during rolling. These rolled hydrocarbon structures are stable beyond room temperature up to at least $T$=1000\,K.Comment: Phys. Rev. B 87, 075448 (2013

Levy-Nearest-Neighbors Bak-Sneppen Model

We study a random neighbor version of the Bak-Sneppen model, where "nearest neighbors" are chosen according to a probability distribution decaying as a power-law of the distance from the active site, P(x) \sim |x-x_{ac }|^{-\omega}. All the exponents characterizing the self-organized critical state of this model depend on the exponent \omega. As \omega tends to 1 we recover the usual random nearest neighbor version of the model. The pattern of results obtained for a range of values of \omega is also compatible with the results of simulations of the original BS model in high dimensions. Moreover, our results suggest a critical dimension d_c=6 for the Bak-Sneppen model, in contrast with previous claims.Comment: To appear on Phys. Rev. E, Rapid Communication

Atomistic simulations of structural and thermodynamic properties of bilayer graphene

We study the structural and thermodynamic properties of bilayer graphene, a prototype two-layer membrane, by means of Monte Carlo simulations based on the empirical bond order potential LCBOPII. We present the temperature dependence of lattice parameter, bending rigidity and high temperature heat capacity as well as the correlation function of out-of-plane atomic displacements. The thermal expansion coefficient changes sign from negative to positive above $\approx 400$ K, which is lower than previously found for single layer graphene and close to the experimental value of bulk graphite. The bending rigidity is twice as large than for single layer graphene, making the out-of-plane fluctuations smaller. The crossover from correlated to uncorrelated out-of-plane fluctuations of the two carbon planes occurs for wavevectors shorter than $\approx 3$ nm$^{-1}$Comment: 6 pages, 7 figures