Mechanisms underlying two kinds of surface effects on elastic constants

ABSTRACT Recently, people are confused with two opposite variations of elastic modulus with decreasing size of nano scale sample: elastic modulus either decreases or increases with decreas- ing sample size. In this paper, based on intermolecular potentials and a one dimensional model, we provide a unified understanding of the two opposite size effects. Firstly, we analyzed the mi- crostructural variation near the surface of an fcc nanofilm based on the Lennard-Jones potential. It is found that the atomic lattice near the surface becomes looser in comparison with the bulk, indicating that atoms in the bulk are located at the balance of repulsive forces, resulting in the decrease of the elastic moduli with the decreasing thickness of the film accordingly. In addition, the decrease in moduli should be attributed to both the looser surface layer and smaller coor- dination number of surface atoms. Furthermore, it is found that both looser and tighter lattice near the surface can appear for a general pair potential and the governing mechanism should be attributed to the surplus of the nearest force to all other long range interactions in the pair po- tential. Surprisingly, the surplus can be simply expressed by a sum of the long range interactions and the sum being positive or negative determines the looser or tighter lattice near surface re- spectively. To justify this concept, we examined ZnO in terms of Buckingham potential with long range Coulomb interactions. It is found that compared to its bulk lattice, the ZnO lattice near the surface becomes tighter, indicating the atoms in the bulk located at the balance of attractive forces, owing to the long range Coulomb interaction. Correspondingly, the elastic modulus of one- dimensional ZnO chain increases with decreasing size. Finally, a kind of many-body potential for Cu was examined. In this case, the surface layer becomes tighter than the bulk and the modulus increases with deceasing size, owing to the long range repulsive pair interaction, as well as the cohesive many-body interaction caused by the electron redistribution.

A lattice dynamical treatment for the total potential energy of single-walled carbon nanotubes and its applications: relaxed equilibrium structure, elastic properties, and vibrational modes of ultra-narrow tubes

In this paper, we propose a lattice dynamic treatment for the total potential energy of single-walled carbon nanotubes (SWCNTs) which is, apart from a parameter for the nonlinear effects, extracted from the vibrational energy of the planar graphene sheet. The energetics, elasticity and lattice dynamics are treated in terms of the same set of force constants, independently of the tube structures. Based upon this proposal, we have investigated systematically the relaxed lattice configuration for narrow SWCNTs, the strain energy, the Young's modulus and Poisson ratio, and the lattice vibrational properties with respect to the relaxed equilibrium tubule structure. Our calculated results for various physical quantities are nicely in consistency with existing experimental measurements. In particular, we verified that the relaxation effect makes the bond length longer and the frequencies of various optical vibrational modes softer. Our calculation provides evidence that the Young's modulus of an armchair tube exceeds that of the planar graphene sheet, and that the large diameter limits of the Young's modulus and Poisson ratio are in agreement with the experimental values of graphite; the calculated radial breathing modes for ultra-narrow tubes with diameters ranging between 2 and 5 angstrom coincide with the experimental results and the existing ab initio calculations with satisfaction. For narrow tubes with a diameter of 20 angstrom, the calculated frequencies of optical modes in the tubule's tangential plane, as well as those of radial breathing modes, are also in good agreement with the experimental measurements. In addition, our calculation shows that various physical quantities of relaxed SWCNTs can actually be expanded in terms of the chiral angle defined for the corresponding ideal SWCNTs.

Simple lattice Boltzmann model for traffic flows

A lattice Boltzmann model with 5-bit lattice for traffic flows is proposed. Using the Chapman-Enskog expansion and multi-scale technique, we obtain the higher-order moments of equilibrium distribution function. A simple traffic light problem is simulated by using the present lattice Boltzmann model, and the result agrees well with analytical solution.

Elasticity, stability, and ideal strength of beta-SiC in plane-wave-based ab initio calculations

On the basis of the pseudopotential plane-wave method and the local-density-functional theory, this paper studies energetics, stress-strain relation, stability, and ideal strength of beta-SiC under various loading modes, where uniform uniaxial extension and tension and biaxial proportional extension are considered along directions [001] and [111]. The lattice constant, elastic constants, and moduli of equilibrium state are calculated and the results agree well with the experimental data. As the four SI-C bonds along directions [111], [(1) over bar 11], [11(1) over bar] and [111] are not the same under the loading along [111], internal relaxation and the corresponding internal displacements must be considered. We find that, at the beginning of loading, the effect of internal displacement through the shuffle and glide plane diminishes the difference among the four Si-C bonds lengths, but will increase the difference at the subsequent loading, which will result in a crack nucleated on the {111} shuffle plane and a subsequently cleavage fracture. Thus the corresponding theoretical strength is 50.8 GPa, which agrees well with the recent experiment value, 53.4 GPa. However, with the loading along [001], internal relaxation is not important for tetragonal symmetry. Elastic constants during the uniaxial tension along [001] are calculated. Based on the stability analysis with stiffness coefficients, we find that the spinodal and Born instabilities are triggered almost at the same strain, which agrees with the previous molecular-dynamics simulation. During biaxial proportional extension, stress and strength vary proportionally with the biaxial loading ratio at the same longitudinal strain.

Rossby Vortex Simulation on a Paraboloidal Coordinate System Using the Lattice Boltzmann Method

In this paper, we apply our compressible lattice Boltzmann model to a rotating parabolic coordinate system to simulate Rossby vortices emerging in a layer of shallow water flowing zonally in a rotating paraboloidal vessel. By introducing a scaling factor, nonuniform curvilinear mesh can be mapped to a flat uniform mesh and then normal lattice Boltzmann method works. Since the mass per unit area on the two-dimensional (2D) surface varies with the thickness of the water layer, the 2D flow seems to be "compressible" and our compressible model is applied. Simulation solutions meet with the experimental observations qualitatively. Based on this research, quantitative solutions and many natural phenomena simulations in planetary atmospheres, oceans, and magnetized plasma, such as the famous Jovian Giant Red Spot, the Galactic Spiral-vortex, the Gulf Stream, and the Kuroshio Current, etc,, can be expected.

Lattice Boltzmann方法模拟多孔介质Klinkenberg效应

格子Boltzmann数值模拟方法是研究复杂的多孔介质结构特别是Klinkenberg效应的有效方法之一，对处理复杂边值问题尤其有效。用格子Boltzmann方法研究了气流穿越多孔介质问题，并将数值计算结果与实验结果进行了比较，结果表明格子Boltzmann方法是数值模拟气流穿越多孔介质问题的有效方法之一。

A lattice Boltzmann method for KDV equation

We prepose a 5-bit lattice Boltzmann model for KdV equation. Using Chapman-Enskog expansion and multiscale technique, we obtained high order moments of equilibrium distribution function, and the 3rd dispersion coefficient and 4th order viscosity. The parameters of this scheme can be determined by analysing the energy dissipation.

Lattice Boltzmann method for compressible flows with high Mach numbers

In this paper we present a lattice Boltzmann model to simulate compressible flows by introducing an attractive force. This scheme has two main advantages: one is to soften sound speed effectively, which greatly raises the Mach number (up to 5); another is its relative simple procedure. Simulations of the March cone and the comparison between theoretical expectations and simulations demonstrate that the scheme is effective in the simulation of compressible flows with high Mach numbers, which would create many new applications.

A lattice Boltzmann equation for waves

We propose a lattice Boltzmann model for the wave equation. Using a lattice Boltzmann equation and the Chapman-Enskog expansion, we get 1D and 2D wave equations with truncation error of order two. The numerical tests show the method can be used to simulate the wave motions.

Simulation of the Load-Unload Response Ratio and Critical Sensitivity in the Lattice Solid Model

The Load-Unload Response Ratio (LURR) method is an intermediate-term earthquake prediction approach that has shown considerable promise. It involves calculating the ratio of a specified energy release measure during loading and unloading where loading and unloading periods are determined from the earth tide induced perturbations in the Coulomb Failure Stress on optimally oriented faults. In the lead-up to large earthquakes, high LURR values are frequently observed a few months or years prior to the event. These signals may have a similar origin to the observed accelerating seismic moment release (AMR) prior to many large earthquakes or may be due to critical sensitivity of the crust when a large earthquake is imminent. As a first step towards studying the underlying physical mechanism for the LURR observations, numerical studies are conducted using the particle based lattice solid model (LSM) to determine whether LURR observations can be reproduced. The model is initialized as a heterogeneous 2-D block made up of random-sized particles bonded by elastic-brittle links. The system is subjected to uniaxial compression from rigid driving plates on the upper and lower edges of the model. Experiments are conducted using both strain and stress control to load the plates. A sinusoidal stress perturbation is added to the gradual compressional loading to simulate loading and unloading cycles and LURR is calculated. The results reproduce signals similar to those observed in earthquake prediction practice with a high LURR value followed by a sudden drop prior to macroscopic failure of the sample. The results suggest that LURR provides a good predictor for catastrophic failure in elastic-brittle systems and motivate further research to study the underlying physical mechanisms and statistical properties of high LURR values. The results provide encouragement for earthquake prediction research and the use of advanced simulation models to probe the physics of earthquakes.

A Lagrangian lattice Boltzmann method for Euler equations

A Lagrangian lattice Boltzmann method for solving Euler equations is proposed. The key step in formulating this method is the introduction of the displacement distribution function. The equilibrium distribution function consists of macroscopic Lagrangian variables at time steps n and n + 1. It is different from the standard lattice Boltzmann method. In this method the element, instead of each particle, is required to satisfy the basic law. The element is considered as one large particle, which results in simpler version than the corresponding Eulerian one, because the advection term disappears here. Our numerical examples successfully reproduce the classical results.

Recovery of the solitons using a lattice Boltzmann model

We formulate a lattice Boltzmann model which simulates Korteweg-de Vries equation by using a method of higher moments of lattice Boltzmann equation. Using a series of lattice Boltzmann equations in different time scales and the conservation law in time scale to, we obtain equilibrium distribution function. The numerical examples show that the method can be used to simulate soliton.

Optical Factors Determined by the T-matrix Method in Turbidity Measurement of Absolute Coagulation Rate Constants

Turbidity measurement for the absolute coagulation rate constant of suspensions has been extensively adopted because of its simplicity and easy implementation. A key factor to derive the rate constant from experimental data is how to theoretically evaluate the so-called optical factor involved in calculating the extinction cross section of doublets formed in the aggregation. In a previous paper, we have shown that compared with other theoretical approaches, the T-matrix method provides a robust solution to this problem and is effective in extending the applicability range of the turbidity methodology as well as increasing measurement accuracy. This paper will provide a more comprehensive discussion about the physical insight of using the T-matrix method in turbidity measurement and associated technical details. In particular, the importance of ensuring the correct value for the refractive indices for colloidal particles and the surrounding medium used in the calculation is addressed because the indices generally vary with the wavelength of the incident light. The comparison of calculated results with experiments shows that the T-matrix method can correctly calculate optical factors even for large particles, whereas other existing theories cannot. In addition, the calculated data of the optical factor by the T-matrix method for a range of particle radii and incident light wavelengths are listed.

Heteroclinic cycles in lattice dynamical systems

A criterion of spatial chaos occurring in lattice dynamical systems-heteroclinic cycle-is discussed. It is proved that if the system has asymptotically stable heteroclinic cycle, then it has asymptotically stable homoclinic point which implies spatial chaos.

Modified Generalized Beam Lattice Model Associated With Fracture Of Reinforced Fiber/Particle Composites

Lattice-type model can simulate in a straightforward manner heterogeneous brittle media. Mohr-Coulomb failure criterion has recently been involved into the generalized beam (GB) lattice model, and as a result, numerical experiments on concrete under various loading conditions can be conducted. The GB lattice model is further used to investigate the reinforced fiber/particle composites instead of only particle composites as the model did before. Numerical examples are given to show the effectiveness of the modeling procedure, and influences of inclusions (particle, fiber and rebar) on the fracture processes are also discussed. (c) 2008 Elsevier Ltd. All rights reserved.