A cohesive approach to thin-shell fracture and fragmentation

We develop a finite-element method for the simulation of dynamic fracture and fragmentation of thin-shells. The shell is spatially discretized with subdivision shell elements and the fracture along the element edges is modeled with a cohesive law. In order to follow the propagation and branching of cracks, subdivision shell elements are pre-fractured ab initio and the crack opening is constrained prior to crack nucleation. This approach allows for shell fracture in an in-plane tearing mode, a shearing mode, or a bending of hinge mode. The good performance of the method is demonstrated through the simulation of petalling failure experiments in aluminum plates. © 2005 Elsevier B.V. All rights reserved.

Numerical simulation of the growth of ZnO nanostructures in a tube furnace by physical vapour deposition

Zinc oxide is a versatile II-VI naturally n-type semiconductor that exhibits piezoelectric properties. By controlling the growth kinetics during a simple carbothermal reduction process a wide range of 1D nanostructures such as nanowires, nanobelts, and nanotetrapods have been synthesized. The driving force: for the nanostructure growth is the Zn vapour supersaturation and supply rate which, if known, can be used to predict and explain the type of crystal structure that results. A model which attempts to determine the Zn vapour concentration as a function of position in the growth furnace is described. A numerical simulation package, COMSOL, was used to simultaneously model the effects of fluid flow, diffusion and heat transfer in a tube furnace made specifically for ZnO nanostructure growth. Parameters such as the temperature, pressure, and flow rate are used as inputs to the model to show the effect that each one has on the Zn concentration profile. An experimental parametric study of ZnO nanostructure growth was also conducted and compared to the model predictions for the Zn concentration in the tube. © 2008 Materials Research Society.

Surface atomic properties of tetrahedral amorphous carbon

The surface energy and surface atomic structure of tetrahedral amorphous carbon has been calculated by an ab-initio method. The surface atoms are found to reconstruct into sp2 sites often bonded in graphitic rings. Placing the dangling bonds on adjacent surface atoms lower their energy by π-bonding and this is the source of the low surface energy. The even lower surface energy of hydrogenated amorphous carbon (a-C:H) is due to the hydrogenation of all broken surface bonds. © 2005 Elsevier B.V. All rights reserved.

Accurate GTO model for circuit simulations

The GTO model presented in this paper uses analytical expressions to describe the internal physics of the device. It has been implemented to run as compiled code in the SPICE simulation package and as a MAST template in the Saber simulator. A rigorous comparison of measured simulated waveforms and performance parameters (including turn-off energies) for a 3000A device is described and discussed.

Ballasted & electrically steerable carbon nanotube field emitters

Here we present our on-going efforts toward the development of stable ballasted carbon nanotube-based field emitters employing hydrothermally synthesized zinc oxide nanowires and thin film silicon-on-insulator substrates. The semiconducting channel in each controllably limits the emission current thereby preventing detrimental burn-out of individual emitters that occurs due to unavoidable statistical variability in emitter characteristics, particularly in their length. Fabrication details and emitter characterization are discussed in addition to their field emission performance. The development of a beam steerable triode electron emitter formed from hexagonal carbon nanotube arrays with central focusing nanotube electrodes, is also described. Numerical ab-initio simulations are presented to account for the empirical emission characteristics. Our engineered ballasted emitters have shown some of the lowest reported lifetime variations (< 0.7%) with on-times of < 1 ms, making them ideally-suited for next-generation displays, environmental lighting and portable x-rays sources. © 2012 SPIE.

Aromaticity on the fly: cyclic transition state stabilization at finite temperature.

We study the transition state of pericyclic reactions at elevated temperature with unbiased ab initio molecular dynamics. We find that the transition state of the intramolecular rearrangements for barbaralane and bullvalene remains aromatic at high temperature despite the significant thermal atomic motions. Structural, magnetic, and electronic properties of the dynamical transition state show the concertedness and aromatic character. Free-energy calculations also support the validity of the transition state theory for the present rearrangement reactions. The calculations demonstrate that cyclic delocalization represents a strong force to synchronize the thermal atomic motions even at high temperatures.

Does the orbital degeneracy play any role in the high thermopower of lamellar cobaltites?

This article investigates the role of the CoO6 octahedron distortion on the electronic properties and more particularly on the high value of the Seebeck coefficient in the BiCaCoO lamellar cobaltites. Our measurements provide clues indicating that the t2g orbital degeneracy lifting has to be considered to account for the observed high temperature limit of the thermopower. They also provide experimental arguments for locating the a1g and eg′ orbitals levels on the energy scale, through the compression of the octahedron. These results are in agreement with recent ab initio calculation including the electronic correlations and concluding for the inversion of these levels as compared to the expectation from the crystal field theory. © 2007 American Institute of Physics.

Near-field characterization of chemical vapor deposition graphene in the microwave regime

Near-field measurements were performed at X-band frequencies for graphene on copper microstrip transmission lines. An improvement in radiation of 0.88 dB at 10.2 GHz is exhibited from the monolayer graphene antenna which has dc sheet resistivity of 985 Ω/sq. Emission characteristics were validated via ab initio simulations and compared to empirical findings of geometrically comparable copper patches. This study contributes to the current knowledge of the electronic properties of graphene. © 2013 AIP Publishing LLC.

Multi-objective optimization of a fluid structure interaction benchmarking

The integration and application of a new multi-objective tabu search optimization algorithm for Fluid Structure Interaction (FSI) problems are presented. The aim is to enhance the computational design process for real world applications and to achieve higher performance of the whole system for the four considered objectives. The described system combines the optimizer with a well established FSI solver which is based on the fully implicit, monolithic formuFlation of the problem in the Arbitrary Lagrangian-Eulerian FEM approach. The proposed solver resolves the proposed uid-structure interaction benchmark which describes the self-induced elastic deformation of a beam attached to a cylinder in laminar channel ow. The optimized ow characteristics of the aforementioned geometrical arrangement illustrate the performance of the system in two dimensions. Special emphasis is given to the analysis of the simulation package, which is of high accuracy and is the core of application. The design process identifies the best combination of ow features for optimal system behavior and the most important objectives. In addition, the presented methodology has the potential to run in parallel, which will significantly speed-up the elapsed time. Finite Element Method (FEM), Fluid-Structure Interaction (FSI), Multi-Ojective Tabu search (MOTS2). Copyright © 2013 Tech Science Press.