Application of the strain energy density criterion to ductile fracture

The strain energy density criterion due to Sih is used to predict fracture loads of two thin plates subjected to large elastic-plastic deformation. The prediction is achieved with a finite element analysis which is based on Hill's variational principle for incremental deformations capable of solving gross yielding problems involving arbitrary amounts of deformation. The computed results are in excellent agreement with those obtained in Sih's earlier analysis and with an experimental observation.

Ductile crack propagation with the strain-energy density criterion

The strain energy density criterion is used to characterize subcritical crack growth in a thin aluminum alloy sheet undergoing general yielding. A finite element analysis which incorporates both material and geometrical nonlinear behaviors of the cracked sheets is developed to predict fracture loads at varying crack growth increments. The predicted results are in excellent agreement with those measured experimentally, thus confirming the validity of the strain energy density criterion for characterizing ductile crack propagation.

Advanced density functional theory methods for materials science

In this work we chiefly deal with two broad classes of problems in computational materials science, determining the doping mechanism in a semiconductor and developing an extreme condition equation of state. While solving certain aspects of these questions is well-trodden ground, both require extending the reach of existing methods to fully answer them. Here we choose to build upon the framework of density functional theory (DFT) which provides an efficient means to investigate a system from a quantum mechanics description.

Zinc Phosphide (Zn₃P₂) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an effort to understand the mechanism behind this, the energetics and electronic structure of intrinsic point defects in zinc phosphide are studied using generalized Kohn-Sham theory and utilizing the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional for exchange and correlation. Novel 'perturbation extrapolation' is utilized to extend the use of the computationally expensive HSE functional to this large-scale defect system. According to calculations, the formation energy of charged phosphorus interstitial defects are very low in n-type Zn₃P₂ and act as 'electron sinks', nullifying the desired doping and lowering the fermi-level back towards the p-type regime. Going forward, this insight provides clues to fabricating useful zinc phosphide based devices. In addition, the methodology developed for this work can be applied to further doping studies in other systems.

Accurate determination of high pressure and temperature equations of state is fundamental in a variety of fields. However, it is often very difficult to cover a wide range of temperatures and pressures in an laboratory setting. Here we develop methods to determine a multi-phase equation of state for Ta through computation. The typical means of investigating thermodynamic properties is via ’classical’ molecular dynamics where the atomic motion is calculated from Newtonian mechanics with the electronic effects abstracted away into an interatomic potential function. For our purposes, a ’first principles’ approach such as DFT is useful as a classical potential is typically valid for only a portion of the phase diagram (i.e. whatever part it has been fit to). Furthermore, for extremes of temperature and pressure quantum effects become critical to accurately capture an equation of state and are very hard to capture in even complex model potentials. This requires extending the inherently zero temperature DFT to predict the finite temperature response of the system. Statistical modelling and thermodynamic integration is used to extend our results over all phases, as well as phase-coexistence regions which are at the limits of typical DFT validity. We deliver the most comprehensive and accurate equation of state that has been done for Ta. This work also lends insights that can be applied to further equation of state work in many other materials.

FDTD analysis of Talbot effect of a high density grating

Talbot effect of a grating with different flaws is analyzed with the finite-difference time-domain (FDTD) method. The FDTD method can show the exact near-field distribution of different flaws in a high-density grating, which is impossible to obtain with the conventional Fourier transform method. The numerical results indicate that if a grating is perfect, its Talbot imaging should also be perfect; if the grating is distorted, its Talbot imaging would also be distorted. Furthermore, we can evaluate high density gratings by detecting the near-field distribution.

Phase interpretation for polarization-dependent near-field images of high-density gratings

It has been described that the near-field images of a high-density grating at the half self-imaging distance could be different for TE and TM polarization states. We propose that the phases of the diffraction orders play an important role in such polarization dependence. The view is verified through the coincidence of the numerical result of finite-difference time-domain method and the reconstructed results from the rigorous coupled-wave analysis. Field distributions of TE and TM polarizations are given numerically for a grating with period d = 2.3 lambda, which are verified through experiments with the scanning near-field optical microscopy technique. The concept of phase interpretation not only explains the polarization dependence at the half self-imaging distance of gratings with a physical view, but also, it could be widely used to describe the near-field diffraction of a variety of periodic diffractive optical elements whose feature size comparable to the wavelength. (C) 2008 Elsevier B.V. All rights reserved.

An environmentally based growth model that uses finite difference calculus with maximum likelihood method: its application to the brackish water bivalve Corbicula japonica in Lake Abashiri, Japan

We present a growth analysis model that combines large amounts of environmental data with limited amounts of biological data and apply it to Corbicula japonica. The model uses the maximum-likelihood method with the Akaike information criterion, which provides an objective criterion for model selection. An adequate distribution for describing a single cohort is selected from available probability density functions, which are expressed by location and scale parameters. Daily relative increase rates of the location parameter are expressed by a multivariate logistic function with environmental factors for each day and categorical variables indicating animal ages as independent variables. Daily relative increase rates of the scale parameter are expressed by an equation describing the relationship with the daily relative increase rate of the location parameter. Corbicula japonica grows to a modal shell length of 0.7 mm during the first year in Lake Abashiri. Compared with the attain-able maximum size of about 30 mm, the growth of juveniles is extremely slow because their growth is less susceptible to environmental factors until the second winter. The extremely slow growth in Lake Abashiri could be a geographical genetic variation within C. japonica.

On the transition from finite-volume negatively buoyant releases to continuous fountains

An experimental investigation to identify the source conditions that distinguish finite-volume negatively buoyant fluid projectile behaviour from fountain behaviour in quiescent environments of uniform density is described. Finite-volume releases are governed by their source Froude number Fr D and the aspect ratio L/D of the release, where L denotes the length of the column of fluid dispensed vertically from the nozzle of diameter D. We establish the influence of L/D on the peak rise heights of a release formed by dispensing saline solution into fresh water for 0finite-volume or continuous flux. The critical aspect ratio (L/D) f, for a given Fr D, which when exceeded no longer influenced release behaviour, led to the determination of Fr D, (L/D) f paired source conditions that give rise to solely Froude-number-dependent, i.e. fountain-like, behaviour. As such, we make the link between finite-volume releases and continuous fountains. The Fr D(L/D) f pairs led us directly to the classification of a Fr D, L/D space from which source conditions giving rise to either negatively buoyant projectiles or fountains may be readily identified. The variation of (L/D) f with Fr D corresponds closely to established fountain regimes of very weak, weak and forced fountains. Moreover, our results indicate that the formation or otherwise of a primary vortex, as fluid is ejected, has a profound influence on the length of the dispensed fluid column that is necessary to achieve rise heights equal to fountain rise heights. © 2012 Cambridge University Press.

Coherence loss and recovery of an electron spin coupled inhomogeneously to a one-dimensional interacting spin bath: An adaptive time-dependent density-matrix renormalization group study

Coherence evolution and echo effect of an electron spin, which is coupled inhomogeneously to an interacting one-dimensional finite spin bath via hyperfine-type interaction, are studied using the adaptive time-dependent density-matrix renormalization group method. It is found that the interplay of the coupling inhomogeneity and the transverse intrabath interactions results in two qualitatively different coherence evolutions, namely, a coherence-preserving evolution characterized by periodic oscillation and a complete decoherence evolution. Correspondingly, the echo effects induced by an electron-spin flip at time tau exhibit stable recoherence pulse sequence for the periodic evolution and a single peak at root 2 tau for the decoherence evolution, respectively. With the diagonal intrabath interaction included, the specific feature of the periodic regime is kept, while the root 2 tau-type echo effect in the decoherence regime is significantly affected. To render the experimental verifications possible, the Hahn echo envelope as a function of tau is calculated, which eliminates the inhomogeneous broadening effect and serves for the identification of the different status of the dynamic coherence evolution, periodic versus decoherence.

Finite element analysis of stress and strain distributions in InAs/GaAs quantum dots

In this paper, we perform systematic calculations of the stress and strain distributions in InAs/GaAs truncated pyramidal quantum dots (QDs) with different wetting layer (WL) thickness, using the finite element method (FEM). The stresses and strains are concentrated at the boundaries of the WL and QDs, are reduced gradually from the boundaries to the interior, and tend to a uniform state for the positions away from the boundaries. The maximal strain energy density occurs at the vicinity of the interface between the WL and the substrate. The stresses, strains and released strain energy are reduced gradually with increasing WL thickness. The above results show that a critical WL thickness may exist, and the stress and strain distributions can make the growth of QDs a growth of strained three-dimensional island when the WL thickness is above the critical value, and FEM can be applied to investigate such nanosystems, QDs, and the relevant results are supported by the experiments.

Symmetry energy and isovector giant dipole resonance in finite nuclei

We study the relationship between the properties of the isovector giant dipole resonance of finite nuclei and the symmetry energy in the framework of the relativistic mean field theory with six different parameter sets of nonlinear effective Lagrangian. A strong linear correlation of excited energies of the dipole resonance in finite nuclei and symmetry energy at and below the saturation density is found. This linear correlation leads to the symmetry energy at the saturation density at the interval 33.0MeV <= S(po) <= 37.0 MeV. The comparison to the present experimental data in the soft dipole mode of (132) Sn constrains approximately the symmetry energy at p = 0.1 fm(-3) at the interval 21.2MeV similar to 22.5 MeV. It is proposed that a precise measurement of the soft dipole mode in neutron rich nuclei could set up an important constraint on the equation of state for asymmetric nuclear matter.

Hot Nuclear Matter Equation of State and Finite Temperature Kaon Condensation

We perform a systematic calculation of the equation of state of asymmetric nuclear matter at finite temperature within the framework of the Brueckner-Hartree-Fock approach with a microscopic three-body force. When applying it to the study of hotka on condensed matter, we find that the thermal effect is more profound in comparison with normal matter, in particular around the threshold density. Also, the increase of temperature makes the equation of state slightly stiffer through suppression of kaon condensation.

Critical behavior of multifragmentation in finite nuclei and extraction of critical exponents

Using a phenomenological asymmetric nuclear equation of state, we obtained pressure-density isotherms of the finite nucleus Sn-112 simulated in r-space and in p-space and constructed the nuclear fragments by using the coalescence model. After correlatively analysing the fragments, the signal of critical behavior has been found and critical exponents were also extracted.

A natural extension of the conventional finite volume method into polygonal unstructured meshes for CFD application.

A new general cell-centered solution procedure based upon the conventional control or finite volume (CV or FV) approach has been developed for numerical heat transfer and fluid flow which encompasses both structured and unstructured meshes for any kind of mixed polygon cell. Unlike conventional FV methods for structured and block structured meshes and both FV and FE methods for unstructured meshes, the irregular control volume (ICV) method does not require the shape of the element or cell to be predefined because it simply exploits the concept of fluxes across cell faces. That is, the ICV method enables meshes employing mixtures of triangular, quadrilateral, and any other higher order polygonal cells to be exploited using a single solution procedure. The ICV approach otherwise preserves all the desirable features of conventional FV procedures for a structured mesh; in the current implementation, collocation of variables at cell centers is used with a Rhie and Chow interpolation (to suppress pressure oscillation in the flow field) in the context of the SIMPLE pressure correction solution procedure. In fact all other FV structured mesh-based methods may be perceived as a subset of the ICV formulation. The new ICV formulation is benchmarked using two standard computational fluid dynamics (CFD) problems i.e., the moving lid cavity and the natural convection driven cavity. Both cases were solved with a variety of structured and unstructured meshes, the latter exploiting mixed polygonal cell meshes. The polygonal mesh experiments show a higher degree of accuracy for equivalent meshes (in nodal density terms) using triangular or quadrilateral cells; these results may be interpreted in a manner similar to the CUPID scheme used in structured meshes for reducing numerical diffusion for flows with changing direction.

Comparison of finite element and finite volume methods application in geometrically nonlinear stress analysis

A novel three-dimensional finite volume (FV) procedure is described in detail for the analysis of geometrically nonlinear problems. The FV procedure is compared with the conventional finite element (FE) Galerkin approach. FV can be considered to be a particular case of the weighted residual method with a unit weighting function, where in the FE Galerkin method we use the shape function as weighting function. A Fortran code has been developed based on the finite volume cell vertex formulation. The formulation is tested on a number of geometrically nonlinear problems. In comparison with FE, the results reveal that FV can reach the FE results in a higher mesh density.

Macro-Micro Modelling Analysis for High Density Packaged Flip Chips

A wide range of flip chip technologies with solder or adhesives have become dominant solutions for high density packaging applications due to the excellent electrical performance, high I/O density and good thermal performance. This paper discusses the use of modeling technique to predict the reliability of high density packaged flip chips in the humid environment. Reliability assessment is discussed for flip chip package at ultra-fine pitch with anisotropic conductive film (ACF). The purpose of this modeling work is to understand the role that moisture plays in the failure of ACF flip chips. A macro-micro 3D finite element modeling technique was used in order to make the multi-length-scale modeling of the ACF flip chip possible. Modeling results are consistent with the findings in the experimental work