Climb-enabled discrete dislocation plasticity

A small strain two-dimensional discrete dislocation plasticity framework coupled to vacancy diffusion is developed wherein the motion of edge dislocations is by a combination of glide and climb. The dislocations are modelled as line defects in a linear elastic medium and the mechanical boundary value problem is solved by the superposition of the infinite medium elastic fields of the dislocations and a complimentary non-singular solution that enforces the boundary conditions. Similarly, the climbing dislocations are modelled as line sources/sinks of vacancies and the vacancy diffusion boundary value problem is also solved by a superposition of the fields of the line sources/sinks in an infinite medium and a complementary non-singular solution that enforces the boundary conditions. The vacancy concentration field along with the stress field provides the climb rate of the dislocations. Other short-range interactions of the dislocations are incorporated via a set of constitutive rules. We first employ this formulation to investigate the climb of a single edge dislocation in an infinite medium and illustrate the existence of diffusion-limited and sink-limited climb regimes. Next, results are presented for the pure bending and uniaxial tension of single crystals oriented for single slip. These calculations show that plasticity size effects are reduced when dislocation climb is permitted. Finally, we contrast predictions of this coupled framework with an ad hoc model in which dislocation climb is modelled by a drag-type relation based on a quasi steady-state solution. © 2013 Elsevier Ltd. All rights reserved.

On the variation of the 2DEG charge density with the density of the surface donor traps in AiGaN/GaN transistors

Gallium nitride (GaN) has a bright future in high voltage device owing to its remarkable physical properties and the possibility of growing heterostructures on silicon substrates. GaN High Electron Mobility Transistors (HEMTs) are expected to make a strong impact in off line applications and LED drives. However, unlike in silicon-based power devices, the on-state resistance of HEMT devices is hugely influenced by donor and acceptor traps at interfaces and in the bulk. This study focuses on the influence of donor traps located at the top interface between the semiconductor layer and the silicon nitride on the 2DEG density. It is shown through TCAD simulations and analytical study that the 2DEG charge density has an 'S' shape variation with two distinctive 'flat' regions, wherein it is not affected by the donor concentration, and one linear region. wherein the channel density increases proportionally with the donor concentration. We also show that the upper threshold value of the donor concentration within this 'S' shape increases significantly with the AIGaN thickness and the Al mole fraction and is highly affected by the presence of a thin GaN cap layer. © 2013 IEEE.

Calculation of metallic and insulating phases of V2O3 by hybrid density functionals.

The electronic structure of vanadium sesquioxide V2O3 in its different phases has been calculated using the screened exchange hybrid density functional. The hybrid functional accurately reproduces the experimental electronic properties of all three phases, the paramagnetic metal (PM) phase, the anti-ferromagnetic insulating phase, and the Cr-doped paramagnetic insulating (PI) phase. We find that a fully relaxed supercell model of the Cr-doped PI phase based on the corundum structure has a monoclinic-like local strain around the substitutional Cr atoms. This is found to drive the PI-PM transition, consistent with a Peierls-Mott transition. The PI phase has a calculated band gap of 0.15 eV, in good agreement with experiment.

Comparative analysis of static and switching performance of 1.2 kV commercial SiC transistors for high power density applications

This paper presents a critical comparison of static and switching performance of commercially available 1.2 kV SiC BJTs, MOSFETs and JFETs with 1.2 kV Si IGBTs. The experiments conducted are mainly focussed on investigating the temperature dependence of device performance. As an emerging commercial device, special emphasis is placed on SiC BJTs. The experimental data indicate that the SiC BJTs have relatively smaller conduction, off-state and turn-off switching losses, in comparison to the other devices. Furthermore, SiC BJTs have demonstrated much higher static current gain values in comparison to their silicon counterparts, thereby minimising driver losses. Based on the results, the suitability of SiC devices for high power density applications has been discussed. © 2013 IEEE.

First principles interatomic potential for tungsten based on Gaussian process regression

An accurate description of atomic interactions, such as that provided by first principles quantum mechanics, is fundamental to realistic prediction of the properties that govern plasticity, fracture or crack propagation in metals. However, the computational complexity associated with modern schemes explicitly based on quantum mechanics limits their applications to systems of a few hundreds of atoms at most. This thesis investigates the application of the Gaussian Approximation Potential (GAP) scheme to atomistic modelling of tungsten - a bcc transition metal which exhibits a brittle-to-ductile transition and whose plasticity behaviour is controlled by the properties of $\frac{1}{2} \langle 111 \rangle$ screw dislocations. We apply Gaussian process regression to interpolate the quantum-mechanical (QM) potential energy surface from a set of points in atomic configuration space. Our training data is based on QM information that is computed directly using density functional theory (DFT). To perform the fitting, we represent atomic environments using a set of rotationally, permutationally and reflection invariant parameters which act as the independent variables in our equations of non-parametric, non-linear regression. We develop a protocol for generating GAP models capable of describing lattice defects in metals by building a series of interatomic potentials for tungsten. We then demonstrate that a GAP potential based on a Smooth Overlap of Atomic Positions (SOAP) covariance function provides a description of the $\frac{1}{2} \langle 111 \rangle$ screw dislocation that is in agreement with the DFT model. We use this potential to simulate the mobility of $\frac{1}{2} \langle 111 \rangle$ screw dislocations by computing the Peierls barrier and model dislocation-vacancy interactions to QM accuracy in a system containing more than 100,000 atoms.

A flame surface density approach to large-eddy simulation of premixed turbulent combustion

The flame surface density approach to the modeling of premixed turbulent combustion is well established in the context of Reynolds-averaged simulations. For the future, it is necessary to consider large-eddy simulation (LES), which is likely to offer major advantages in terms of physical accuracy, particularly for unsteady combustion problems. LES relies on spatial filtering for the removal of unresolved phenomena whose characteristic length scales are smaller than the computational grid scale. Thus, there is a need for soundly based physical modeling at the subgrid scales. The aim of this paper is to explore the usefulness of the flame surface density concept as a basis for LES modeling of premixed turbulent combustion. A transport equation for the filtered flame surface density is presented, and models are proposed for unclosed terms. Comparison with Reynolds-averaged modeling is shown to reveal some interesting similarities and differences. These were exploited together with known physics and statistical results from experiment and from direct numerical stimulation in order to gain insight and refine the modeling. The model has been implemented in a combustion LES code together with standard models for scalar and momentum transport. Computational results were obtained for a simple three-dimensional flame propagation test problem, and the relative importance of contributing terms in the modeled equation for flame surface density was assessed. Straining and curvature are shown to have a major influence at both the resolved and subgrid levels.

Accuracy and transferability of GAP models for tungsten

We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian Approximation Potential (GAP) framework, fitted to a database of first principles density functional theory (DFT) calculations. We investigate the performance of a sequence of models based on databases of increasing coverage in configuration space and showcase our strategy of choosing representative small unit cells to train models that predict properties only observable using thousands of atoms. The most comprehensive model is then used to calculate properties of the screw dislocation, including its structure, the Peierls barrier and the energetics of the vacancy-dislocation interaction. All software and raw data are available at www.libatoms.org.

Increased carbon nanotube area density after catalyst generation from cobalt disilicide using a cyclic reactive ion etching approach

We used a cyclic reactive ion etching (RIE) process to increase the Co catalyst density on a cobalt disilicide (CoSi2) substrate for carbon nanotube (CNT) growth. Each cycle of catalyst formation consists of a room temperature RIE step and an annealing step at 450 °C. The RIE step transfers the top-surface of CoSi2 into cobalt fluoride; while the annealing reduces the fluoride into metallic Co nanoparticles. We have optimized this cyclic RIE process and determined that the catalyst density can be doubled in three cycles, resulting in a final CNT shell density of 6.6 × 10 11 walls·cm-2. This work demonstrates a very effective approach to increase the CNT density grown directly on silicides. © 2014 AIP Publishing LLC.

Fourier spectrum based extraction of an equivalent trap state density in indium gallium zinc oxide transistors

Segregating the dynamics of gate bias induced threshold voltage shift, and in particular, charge trapping in thin film transistors (TFTs) based on time constants provides insight into the different mechanisms underlying TFTs instability. In this Letter we develop a representation of the time constants and model the magnitude of charge trapped in the form of an equivalent density of created trap states. This representation is extracted from the Fourier spectrum of the dynamics of charge trapping. Using amorphous In-Ga-Zn-O TFTs as an example, the charge trapping was modeled within an energy range of ΔEt 0.3 eV and with a density of state distribution as Dt(Et-j)=Dt0exp(-ΔEt/ kT)with Dt0 = 5.02 × 1011 cm-2 eV-1. Such a model is useful for developing simulation tools for circuit design. © 2014 AIP Publishing LLC.

Manipulation of host density affects infestation of a peritrich ciliate (Epistylis lacustris) on a calanoid copepod (Leptodiaptomus minutus) in Crystal Lake, Wisconsin, USA

Specimens of the calanoid copepod, Leptodiaptomus minutus, collected in June 1994 in oligotrophic: north temperate Crystal Lake, were infested with the stalked ciliate Epistylis lacustris. E. lacustris was highly specific to L. minutus and no other coexisting zooplankters were infested. Excluding nauplii, nearly 70% of copepods carried 1-20 ciliates, although the maximum load was as high as 250 ciliates. A lower percentage of nauplii were infested by the ciliate; those that were infested had a lower ciliate load than other copepod stages. Infestation by ciliates had no significant influence on the average egg number of female copepods. In a field experiment, higher copepod densities in enclosures resulted in a significantly higher infestation rate, but the ciliate load per individual copepod did not differ significantly among treatments.

Effects of the stocking density and body size of the mitten crab (Eriocheir sinensis) on aquatic plant biomass

Experiments in tanks and cages were conducted to examine the effects of stocking density and body size of the Mitten crab (Eriocheir sinensis) on transplanted submersed macrophyte biomass. The early juvenile crab with 7.0 +/-0.6 mm. carapace width (CW) had little effect on plant biomass, regardless of the stocking densities. However, larger crabs (CW: 18.0 +/-2.2,35.0 +/-3.6, and 60.0 +/-5.7 mm) significantly influenced plant biomass, especially at large stocking densities. Predictive models, using crab body size and stocking density, were generated to demonstrate effect of the mitten crab on the changes Of plant biomass. The results indicate that dense mitten crab populations may adversely affect aquatic plant communities, particularly when its animal food resources are scarce.

Effects of silver carp density on zooplankton and water quality: Implications for eutrophic lakes in China

We examined the responses of zooplankton community, water transparency, chlorophyll a and nutrients to manipulation of density of silver carp (Hypophthyalmichthys molitrix) in an one-way factorial experiment using enclosures placed in Donghu (East Lake, 30 degrees 33' N, 114 degrees 23' E), located in Wuhan, P. R. China. Enclosures (18.75 m(3)) were treated with four silver carp densities, 0, 81, 225, 485 g/m(2). Total zooplankton abundance (excluding nauplii and rotifers except for Asplanchna sp.) and the mean size of dominant cladoceran species were significantly greater in enclosures with 0 and 81 fish densities than those in enclosures with 225 and 485 fish densities. Water transparency also improved significantly when silver carp densities were 0 or 81 g/m(2). We did not find significant effects of silver carp density on chlorophyll a, total phosphorus, or total nitrogen concentrations. We conclude that by reducing planktivorous fish to below the current density (190 g/m(2)), the zooplankton community can be shifted from the dominance of small-bodied Moina sp. to dominance of large-bodied Daphnia sp. Further, the water clarity can be increased.

Origin of antiferromagnetism in CoO: A density functional theory study

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