The atomistic structure and energy of nascent dislocation loops

An harmonic lattice theory is used, in conjunction with Mura's theory of eigendistorsions, to study the structure and energetics of nascent dislocation loops in face-centred-cubic (FCC) crystals. An analytical expression for the activation energies of such loops is derived. The results obtained herein indicate that thermal activation of small dislocation loops is possible at high stress levels such as those found in the vicinity of a crack tip. The implications of these results in understanding phenomena such as the brittle-ductile transition are discussed

Quasicontinuum Models of Interfacial Structure and Deformation

Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed mixed atomistic and continuum method is extended to examine the interaction between GBs, dislocations and cracks. These calculations elucidate plausible microscopic mechanisms for these defect interactions and allow for the quantitative evaluation of critical parameters such as the stress to nucleate a dislocation at a step on a GB and the force needed to induce GB migration.Comment: RevTex, 4 pages, 4 figure

TARGET: Rapid Capture of Process Knowledge

TARGET (Task Analysis/Rule Generation Tool) represents a new breed of tool that blends graphical process flow modeling capabilities with the function of a top-down reporting facility. Since NASA personnel frequently perform tasks that are primarily procedural in nature, TARGET models mission or task procedures and generates hierarchical reports as part of the process capture and analysis effort. Historically, capturing knowledge has proven to be one of the greatest barriers to the development of intelligent systems. Current practice generally requires lengthy interactions between the expert whose knowledge is to be captured and the knowledge engineer whose responsibility is to acquire and represent the expert's knowledge in a useful form. Although much research has been devoted to the development of methodologies and computer software to aid in the capture and representation of some types of knowledge, procedural knowledge has received relatively little attention. In essence, TARGET is one of the first tools of its kind, commercial or institutional, that is designed to support this type of knowledge capture undertaking. This paper will describe the design and development of TARGET for the acquisition and representation of procedural knowledge. The strategies employed by TARGET to support use by knowledge engineers, subject matter experts, programmers and managers will be discussed. This discussion includes the method by which the tool employs its graphical user interface to generate a task hierarchy report. Next, the approach to generate production rules for incorporation in and development of a CLIPS based expert system will be elaborated. TARGET also permits experts to visually describe procedural tasks as a common medium for knowledge refinement by the expert community and knowledge engineer making knowledge consensus possible. The paper briefly touches on the verification and validation issues facing the CLIPS rule generation aspects of TARGET. A description of efforts to support TARGET's interoperability issues on PCs, Macintoshes and UNIX workstations concludes the paper

Emerging technologies for the non-invasive characterization of physical-mechanical properties of tablets

The density, porosity, breaking force, viscoelastic properties, and the presence or absence of any structural defects or irregularities are important physical-mechanical quality attributes of popular solid dosage forms like tablets. The irregularities associated with these attributes may influence the drug product functionality. Thus, an accurate and efficient characterization of these properties is critical for successful development and manufacturing of a robust tablets. These properties are mainly analyzed and monitored with traditional pharmacopeial and non-pharmacopeial methods. Such methods are associated with several challenges such as lack of spatial resolution, efficiency, or sample-sparing attributes. Recent advances in technology, design, instrumentation, and software have led to the emergence of newer techniques for non-invasive characterization of physical-mechanical properties of tablets. These techniques include near infrared spectroscopy, Raman spectroscopy, X-ray microtomography, nuclear magnetic resonance (NMR) imaging, terahertz pulsed imaging, laser-induced breakdown spectroscopy, and various acoustic- and thermal-based techniques. Such state-of-the-art techniques are currently applied at various stages of development and manufacturing of tablets at industrial scale. Each technique has specific advantages or challenges with respect to operational efficiency and cost, compared to traditional analytical methods. Currently, most of these techniques are used as secondary analytical tools to support the traditional methods in characterizing or monitoring tablet quality attributes. Therefore, further development in the instrumentation and software, and studies on the applications are necessary for their adoption in routine analysis and monitoring of tablet physical-mechanical properties

Beyond conventional factorization: Non-Hermitian Hamiltonians with radial oscillator spectrum

The eigenvalue problem of the spherically symmetric oscillator Hamiltonian is revisited in the context of canonical raising and lowering operators. The Hamiltonian is then factorized in terms of two not mutually adjoint factorizing operators which, in turn, give rise to a non-Hermitian radial Hamiltonian. The set of eigenvalues of this new Hamiltonian is exactly the same as the energy spectrum of the radial oscillator and the new square-integrable eigenfunctions are complex Darboux-deformations of the associated Laguerre polynomials.Comment: 13 pages, 7 figure

Light Scattering from Nonequilibrium Concentration Fluctuations in a Polymer solution

We have performed light-scattering measurements in dilute and semidilute polymer solutions of polystyrene in toluene when subjected to stationary temperature gradients. Five solutions with concentrations below and one solution with a concentration above the overlap concentration were investigated. The experiments confirm the presence of long-range nonequilibrium concentration fluctuations which are proportional to $(\nabla T)^2/k^4$, where $\nabla T$ is the applied temperature gradient and $k$ is the wave number of the fluctuations. In addition, we demonstrate that the strength of the nonequilibrium concentration fluctuations, observed in the dilute and semidilute solution regime, agrees with theoretical values calculated from fluctuating hydrodynamics. Further theoretical and experimental work will be needed to understand nonequilibrium fluctuations in polymer solutions at higher concentrations.Comment: revtex, 16 pages, 7 figures. J. Chem. Phys., to appea

Classical analogy for the deflection of flux avalanches by a metallic layer

Sudden avalanches of magnetic flux bursting into a superconducting sample undergo deflections of their trajectories when encountering a conductive layer deposited on top of the superconductor. Remarkably, in some cases flux is totally excluded from the area covered by the conductive layer. We present a simple classical model that accounts for this behaviour and considers a magnetic monopole approaching a semi-infinite conductive plane. This model suggests that magnetic braking is an important mechanism responsible for avalanche deflection.Comment: 14 pages, 5 figure

Reactivity of a Pt(100) cluster modified by adsorption of a nickel tetramer

The aim of this paper is to report a study of the reactivity of Pt(100) cluster and the same system modified by a nickel tetramer towards the atomic hydrogen adsorption. This study was carried out in the framework of density functional theory which provides global and local indexes that can be used to characterize the reactivity. The analyzed reactivity descriptors were: chemical potential, chemical hardness, electrophilicity index and Fukui function. The results showed that the global reactivity descriptor predicts that the platinum cluster modified by nickel is more reactive than the pure platinum cluster and that the local Fukui function provides information about the most susceptible site to electrophilic attack in platinum cluster.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicada

Coherent states for Hamiltonians generated by supersymmetry

Coherent states are derived for one-dimensional systems generated by supersymmetry from an initial Hamiltonian with a purely discrete spectrum for which the levels depend analytically on their subindex. It is shown that the algebra of the initial system is inherited by its SUSY partners in the subspace associated to the isospectral part or the spectrum. The technique is applied to the harmonic oscillator, infinite well and trigonometric Poeschl-Teller potentials.Comment: LaTeX file, 26 pages, 3 eps figure