Work Function of Single-wall Silicon Carbide Nanotube

Using first-principles calculations, we study the work function of single wall silicon carbide nanotube (SiCNT). The work function is found to be highly dependent on the tube chirality and diameter. It increases with decreasing the tube diameter. The work function of zigzag SiCNT is always larger than that of armchair SiCNT. We reveal that the difference between the work function of zigzag and armchair SiCNT comes from their different intrinsic electronic structures, for which the singly degenerate energy band above the Fermi level of zigzag SiCNT is specifically responsible. Our finding offers potential usages of SiCNT in field-emission devices.Comment: 3 pages, 3 figure

Application of symbolic computations to the constitutive modeling of structural materials

In applications involving elevated temperatures, the derivation of mathematical expressions (constitutive equations) describing the material behavior can be quite time consuming, involved and error-prone. Therefore intelligent application of symbolic systems to faciliate this tedious process can be of significant benefit. Presented here is a problem oriented, self contained symbolic expert system, named SDICE, which is capable of efficiently deriving potential based constitutive models in analytical form. This package, running under DOE MACSYMA, has the following features: (1) potential differentiation (chain rule), (2) tensor computations (utilizing index notation) including both algebraic and calculus; (3) efficient solution of sparse systems of equations; (4) automatic expression substitution and simplification; (5) back substitution of invariant and tensorial relations; (6) the ability to form the Jacobian and Hessian matrix; and (7) a relational data base. Limited aspects of invariant theory were also incorporated into SDICE due to the utilization of potentials as a starting point and the desire for these potentials to be frame invariant (objective). The uniqueness of SDICE resides in its ability to manipulate expressions in a general yet pre-defined order and simplify expressions so as to limit expression growth. Results are displayed, when applicable, utilizing index notation. SDICE was designed to aid and complement the human constitutive model developer. A number of examples are utilized to illustrate the various features contained within SDICE. It is expected that this symbolic package can and will provide a significant incentive to the development of new constitutive theories

Computer simulation of the mathematical modeling involved in constitutive equation development: Via symbolic computations

Development of new material models for describing the high temperature constitutive behavior of real materials represents an important area of research in engineering disciplines. Derivation of mathematical expressions (constitutive equations) which describe this high temperature material behavior can be quite time consuming, involved and error prone; thus intelligent application of symbolic systems to facilitate this tedious process can be of significant benefit. A computerized procedure (SDICE) capable of efficiently deriving potential based constitutive models, in analytical form is presented. This package, running under MACSYMA, has the following features: partial differentiation, tensor computations, automatic grouping and labeling of common factors, expression substitution and simplification, back substitution of invariant and tensorial relations and a relational data base. Also limited aspects of invariant theory were incorporated into SDICE due to the utilization of potentials as a starting point and the desire for these potentials to be frame invariant (objective). Finally not only calculation of flow and/or evolutionary laws were accomplished but also the determination of history independent nonphysical coefficients in terms of physically measurable parameters, e.g., Young's modulus, was achieved. The uniqueness of SDICE resides in its ability to manipulate expressions in a general yet predefined order and simplify expressions so as to limit expression growth. Results are displayed when applicable utilizing index notation

Calculation of stress intensity factors in an isotropic multicracked plate. Part 1: Theoretical development

An essential part of describing the damage state and predicting the damage growth in a multicracked plate is the accurate calculation of stress intensity factors (SIF's). Here, a methodology and rigorous solution formulation for SIF's of a multicracked plate, with fully interacting cracks, subjected to a far-field arbitrary stress state is presented. The fundamental perturbation problem is derived, and the steps needed to formulate the system of singular integral equations whose solution gives rise to the evaluation of the SIF's are identified. This analytical derivation and numerical solution are obtained by using intelligent application of symbolic computations and automatic FORTRAN generation capabilities (described in the second part of this paper). As a result, a symbolic/FORTRAN package, named SYMFRAC, that is capable of providing accurate SIF's at each crack tip was developed and validated

Calculation of stress intensity factors in an isotropic multicracked plate: Part 2: Symbolic/numeric implementation

Analytical derivations of stress intensity factors (SIF's) of a multicracked plate can be complex and tedious. Recent advances, however, in intelligent application of symbolic computation can overcome these difficulties and provide the means to rigorously and efficiently analyze this class of problems. Here, the symbolic algorithm required to implement the methodology described in Part 1 is presented. The special problem-oriented symbolic functions to derive the fundamental kernels are described, and the associated automatically generated FORTRAN subroutines are given. As a result, a symbolic/FORTRAN package named SYMFRAC, capable of providing accurate SIF's at each crack tip, was developed and validated. Simple illustrative examples using SYMFRAC show the potential of the present approach for predicting the macrocrack propagation path due to existing microcracks in the vicinity of a macrocrack tip, when the influence of the microcrack's location, orientation, size, and interaction are taken into account

Explicit robust schemes for implementation of a class of principal value-based constitutive models: Symbolic and numeric implementation

The issue of developing effective and robust schemes to implement a class of the Ogden-type hyperelastic constitutive models is addressed. To this end, special purpose functions (running under MACSYMA) are developed for the symbolic derivation, evaluation, and automatic FORTRAN code generation of explicit expressions for the corresponding stress function and material tangent stiffness tensors. These explicit forms are valid over the entire deformation range, since the singularities resulting from repeated principal-stretch values have been theoretically removed. The required computational algorithms are outlined, and the resulting FORTRAN computer code is presented

Explicit robust schemes for implementation of general principal value-based constitutive models

The issue of developing effective and robust schemes to implement general hyperelastic constitutive models is addressed. To this end, special purpose functions are used to symbolically derive, evaluate, and automatically generate the associated FORTRAN code for the explicit forms of the corresponding stress function and material tangent stiffness tensors. These explicit forms are valid for the entire deformation range. The analytical form of these explicit expressions is given here for the case in which the strain-energy potential is taken as a nonseparable polynomial function of the principle stretches

Optical properties of MgCNi3MgCNi_3 in the normal state

We present the optical reflectance and conductivity spectra for non-oxide antiperovskite superconductor $MgCNi_{3}$ at different temperatures. The reflectance drops gradually over a large energy scale up to 33,000 cm$^{-1}$, with the presence of several wiggles. The reflectance has slight temperature dependence at low frequency but becomes temperature independent at high frequency. The optical conductivity shows a Drude response at low frequencies and four broad absorption features in the frequency range from 600 $cm^{-1}$ to 33,000 $cm^{-1}$. We illustrate that those features can be well understood from the intra- and interband transitions between different components of Ni 3d bands which are hybridized with C 2p bands. There is a good agreement between our experimental data and the first-principle band structure calculations.Comment: 4 pages, to be published in Phys. Rev.

On the nature of radiative recombination in GaAsN

Radiative recombination at low temperatures in GaAsN is often associated with localized excitons. In this short note, we report results from high-resolution time-resolvedphotoluminescencespectroscopy that indicate that excitons, localized or otherwise, cannot be involved in the recombination process of this alloy system. The risetime of the photoluminescence signal is more than two orders of magnitude shorter than that expected, and found from excitonic recombination in other III–V materials, such as GaAs. We suggest that the radiative recombination in GaAsN takes place between localized electrons and delocalized holes