Structural and thermal properties of small lithium clusters are studied using ab initio-based Monte Carlo simulations. The ab initio scheme uses a Hartree-Fock/density functional treatment of the electronic structure combined with a jump-walking Monte Carlo sampling of nuclear configurations. Structural forms of Li{sub 8} and Li{sub 9}{sup +} clusters are obtained and their thermal properties analyzed in terms of probability distributions of the cluster potential energy, average potential energy and configurational heat capacity all considered as a function of the cluster temperature. Details of the gradual evolution with temperature of the structural forms sampled are examined. Temperatures characterizing the onset of structural changes and isomer coexistence are identified for both clusters.

Extending early work, we formulate the large N matrix mechanics of general bosonic, fermionic and supersymmetric matrix models, including Matrix theory: The Hamiltonian framework of large N matrix mechanics provides a natural setting in which to study the algebras of the large N limit, including (reduced) Lie algebras, (reduced) supersymmetry algebras and free algebras. We find in particular a broad array of new free algebras which we call symmetric Cuntz algebras, interacting symmetric Cuntz algebras, symmetric Bose/Fermi/Cuntz algebras and symmetric Cuntz superalgebras, and we discuss the role of these algebras in solving the large N theory. Most important, the interacting Cuntz algebras are associated to a set of new (hidden!) local quantities which are generically conserved only at large N. A number of other new large N phenomena are also observed, including the intrinsic nonlocality of the (reduced) trace class operators of the theory and a closely related large N field identification phenomenon which is associated to another set (this time nonlocal) of new conserved quantities at large N.

Recent improvements in computer hardware and software for the acquisition, storage and analysis of series of spectra and images allow for a change in strategy for quantitative microanalysis. For example, in the area of X-ray microanalysis, whereas compositional analysis and elemental distributions have been traditionally performed using point microanalysis and simple intensity mapping from a ROI, respectively, the two tasks are now routinely performed simultaneously through X-ray spectrum-imaging, where full spectra are acquired from pixels in a two-dimensional array of points on the specimen. Commercially available software now allows for the acquisition and storage of such spectrum-images, perhaps comprising as much as 100 MBytes of data or more. A variety of post-acquisition processing tools are provided by the developer to allow the extraction of both X-ray intensity maps, with or without rudimentary background subtraction, or full spectra from pixels of interest. In order to maximize the extraction of information from these large data sets, a number of linear and nonlinear methods are currently being explored that identify statistically significant variations among the series of spectra without a priori assumptions about the content of the data set. Among these methods, linear multivariate statistical analysis (MSA) has a number of significant advantages, …

The aqueous complexation reactions of trivalent lanthanide and actinide cations with the hexadentate ligand N,N,N{prime},N{prime}-tetrakis(2-pyridylmethyl)ethylenediamine (TPEN), have been characterized using potentiometric and spectroscopic techniques in 0.1 M NaClO{sub 4} At 25 C, the stability constant of Am(TPEN){sup 3+} is two orders of magnitude larger than that of Sm(TPEN){sup 3+}, reflecting the stronger interactions of the trivalent actinide cations with softer ligands as compared to lanthanide cations.

Automated damage testing of KDP using LLNL's Zeus automated damage test system has allowed the statistics of KDP bulk damage to be investigated. Samples are now characterized by the cumulative damage probability curve, or S-curve, that is generated from hundreds of individual test sites per sample. A HeNe laser/PMT scatter diagnostic is used to determine the onset of damage at each test site. The nature of KDP bulk damage is such that each scatter signal may possess many different indicators of a damage event. Because of this, the determination of the initial onset for each scatter trace is not a straightforward affair and has required considerable manual analysis. The amount of testing required by crystal development for the National Ignition Facility (NIF) has made it impractical to continue analysis by hand. Because of this, we have developed and implemented algorithms for analyzing the scatter traces by computer. We discuss the signal cleaning algorithms and damage determination criteria that have lead to the successful implementation of a LabView based analysis code. For the typical R/1 damage data set, the program can find the correct damage onset in more than 80% of the cases, with the remaining 20% being left to operator …

We have been working for many years to develop better methods for predicting the lifetimes of polymer materials. Because of the recent interest in extending the lifetimes of nuclear weapons and the importance of environmental seals (o-rings, gaskets) for protecting weapon interiors against oxygen and water vapor, we have recently turned our attention to seal materials. Perhaps the most important environmental o-ring material is butyl rubber, used in various military applications. Although it is the optimum choice from a water permeability perspective, butyl can be marginal from an aging point-of-view. The purpose of the present work was to derive better methods for predicting seal lifetimes and applying these methods to an important butyl material, Parker compound B6 12-70.

The Container Analysis Fire Environment computer code (CAFE) is intended to provide Type B package designers with an enhanced engulfing fire boundary condition when combined with the PATRAN/P-Thermal commercial code. Historically an engulfing fire boundary condition has been modeled as {sigma}T{sup 4} where {sigma} is the Stefan-Boltzman constant, and T is the fire temperature. The CAFE code includes the necessary chemistry, thermal radiation, and fluid mechanics to model an engulfing fire. Effects included are the local cooling of gases that form a protective boundary layer that reduces the incoming radiant heat flux to values lower than expected from a simple {sigma}T{sup 4} model. In addition, the effect of object shape on mixing that may increase the local fire temperature is included. Both high and low temperature regions that depend upon the local availability of oxygen are also calculated. Thus the competing effects that can both increase and decrease the local values of radiant heat flux are included in a reamer that is not predictable a-priori. The CAFE package consists of a group of computer subroutines that can be linked to workstation-based thermal analysis codes in order to predict package performance during regulatory and other accident fire scenarios.

Evidence for capillary waves at a liquid/vapor interface are presented from extensive molecular dynamics simulations of a system containing up to 1.24 million Lennard-Jones particles. Careful measurements show that the total interfacial width depends logarithmically on L{sub {parallel}}, the length of the simulation cell parallel to the interface, as predicted theoretically. The strength of the divergence of the interfacial width on L{sub {parallel}} depends inversely on the surface tension {gamma}. This allows us to measure {gamma} two ways since {gamma} can also be obtained from the difference in the pressure parallel and perpendicular to the interface. These two independent measures of {gamma} agree provided that the interfacial order parameter profile is fit to an error function and not a hyperbolic tangent, as often assumed. We explore why these two common fitting functions give different results for {gamma}.

Lawrence Livermore National Lab and Sandia National Laboratories, CA are collaborating on the development of new techniques to study damage evolution and growth in material specimens subjected to mechanical loading. These techniques include metallography, radiography, computed tomography (CT) and modeling. The material specimens being studied include cast magnesium and aluminum alloys, and forged stainless steel. The authors concentrate on characterizing monotonically loaded Mg alloy specimens using CT. Several notched tensile specimens were uniaxially loaded to different percentages of the failure load. Specimens were initially characterized by radiography and computed tomography to determine the preloaded state. Subsequent CT scans were performed after the samples were loaded to different percentages of the load failure. The CT volumetric data are being used to measure void size, distribution and orientation in all three dimensions nondestructively to determine the effect of void growth on the mechanical behavior of the materials.

Titanate ceramics have been selected for the immobilization of excess plutonium. The baseline ceramic formulation leads to a multi-phase assemblage, which consists of a majority pyrochlore phase plus secondary phases. The phase distribution depends on processing conditions and impurity loading. In this paper, we report on the characterization of the phase assemblage and distribution in titanate ceramics using scanning electron microscopy (SEM), energy dispersive x-ray spectroscopy (EDS), and x-ray dot mapping. Two titanate ceramics were studied a baseline ceramic and a ceramic with impurities. In the baseline ceramic, the secondary phases that were observed include zirconolite, brannerite, and rutile. Additional phases, such as perovskite, an Al-Ti-Ca phase, and a silicate phase, formed in the impurity ceramic. The distribution of these phases was characterized with backscattered electron (BSE) imaging, except for zirconolite. While the zirconolite exhibited weak contrasts in BSE images and could not be easily distinguished from the pyrochlore matrix, its distribution was effectively characterized with x-ray mapping. Quantitative analyses of BSE images and x-ray maps reveal that the impurity ceramic contains less brannerite, rutile, and pores than the baseline ceramic.

Chromaticity control in the Fermilab Main Injector will be important both in accelerating protons and antiprotons from 8 GeV to 150 GeV (or 120 GeV) and in decelerating recycled 150 GeV antiprotons to 8 GeV for storage in the Recycler Ring. The Main Injector has two families of sextupoles to control the chromaticity. In addition to the natural chromaticity, they must correct for sextupole fields from ramp-rate-dependent eddy currents in the dipole beampipes and current-dependent sextupole fields in the dipole magnets. The horizontal sextupole family is required to operate in a bipolar mode below the transition energy of 20 GeV. We describe methods used to control chromaticities in the Fermilab Main Injector. Emphasis is given to the software implementation of the operator interface to the front-end ramp controllers. Results of chromaticity measurements and their comparison with the design model will be presented.

Japanese automakers have introduced hybrid passenger cars in Japan and will soon do so in the US. In this paper, we report how we used early computer simulation model results to compare the commercial viability of a hypothetical near-term (next decade) hybrid mid-size passenger car configuration under varying fuel price and driving patterns. The fuel prices and driving patterns evaluated are designed to span likely values for major OECD nations. Two types of models are used. One allows the ''design'' of a hybrid to a specified set of performance requirements and the prediction of fuel economy under a number of possible driving patterns (called driving cycles). Another provides an estimate of the incremental cost of the hybrid in comparison to a comparably performing conventional vehicle. In this paper, the models are applied to predict the NPV cost of conventional gasoline-fueled vehicles vs. parallel hybrid vehicles. The parallel hybrids are assumed to (1) be produced at high volume, (2) use nickel metal hydride battery packs, and (3) have high-strength steel bodies. The conventional vehicle also is assumed to have a high-strength steel body. The simulated vehicles are held constant in many respects, including 0-60 time, engine type, aerodynamic drag coefficient, tire …

We compare 2 angular regimes for the measurement of changes in the real refractive index of bulk fluid analytes. The measurements are based on the use of the Kretschmann-Raether configuration to sense a change in reflectivity with index. Specifically, we numerically simulate the relative sensitivities of the total internal reflection (TIR) and surface-plasmon resonance (SPR) regimes. For a fixed-angle apparatus, the method which gives the greatest change in reflectivity varies with metal film thickness. For films thicker than the skin depth, the SPR regime is the most sensitive to index changes. For thinner films, however, the TIR angle is then dominant, with increases in sensitivity on the order of 75% for 10 nm gold or silver media.

We are developing a method of constructing compact, three-dimensional photonics systems consisting of optical elements, e.g., lenses and mirrors, photo-detectors, and light sources, e.g., VCSELS or circular-grating lasers. These optical components, both active and passive, are mounted on a lithographically prepared silicon substrate. We refer to the substrate as a micro-optical table (MOT) in analogy with the macroscopic version routinely used in optics laboratories. The MOT is a zero-alignment, microscopic optical-system concept. The position of each optical element relative to other optical elements on the MOT is determined in the layout of the MOT photomask. Each optical element fits into a slot etched in the silicon MOT. The slots are etched using a high-aspect-ratio silicon etching (HARSE) process. Additional positioning features in each slot's cross-section and complementary features on each optical element permit accurate placement of that element's aperture relative to the MOT substrate. In this paper we present the results of the first fabrication and micro-assembly experiments of a silicon-wafer based MOT. Based on these experiments, estimates of position accuracy are reported. We also report on progress in fabrication of lens elements in a hybrid sol-gel material (HSGM). Diffractive optical elements have been patterned in a 13-micron thick HSGM …

The experimentally determined creep responses of a number of domal salts have been reported in, the literature. Some of these creep results were obtained using standard (conventional) creep tests. However, more typically, the creep data have come from multistage creep tests, where the number of specimens available for testing was small. An incremental test uses abrupt changes in stress and temperature to produce several time increments (stages) of different creep conditions. Clearly, the ability to analyze these limited data and to correlate them with each other could be of considerable potential value in establishing the mechanical characteristics of salt domes, both generally and specifically. In any analysis, it is necessary to have a framework of rules to provide consistency. The basis for the framework is the Multimechanism-Deformation (M-D) constitutive model. This model utilizes considerable general knowledge of material creep deformation to supplement specific knowledge of the material response of salt. Because the creep of salt is controlled by just a few micromechanical mechanisms, regardless of the origin of the salt, certain of the material parameters are values that can be considered universal to salt. Actual data analysis utilizes the methodology developed for the Waste Isolation Pilot Plant (WIPP) program, and …

Many types of integrated and discrete microelectronic devices exist in the enduring stockpile. In the past, most of these devices have used conventional ceramic hermetic packaging (CHP) technology. Sometime in the future, plastic encapsulated microelectronic (PEM) devices will almost certainly enter the inventory. In the presence of moisture, several of the aluminum-containing metallization features common to both types of packaging become susceptible to atmospheric corrosion (Figure 1). A breach in hermeticity (e.g., due to a crack in the ceramic body or lid seal) could allow moisture and/or contamination to enter the interior of a CHP device. For PEM components, the epoxy encapsulant material is inherently permeable to moisture. A multi-year project is now underway at Sandia to develop the knowledge base and analytical tools needed to quantitatively predict the effect of corrosion on microelectronic performance and reliability. The issue of corrosion-induced failure surfaced twice during the past year because cracks were found in their ceramic bodies of two different CHP devices: the SA371 1/3712 MOSFET and the SA3935 ASIC (acronym for A Simple Integrated Circuit). Because of our inability to perform a model-based prediction at that time, the decision was made to determine the validity of the corrosion concern for …

We report the operation of an electrically injected monolithic coupled resonator vertical cavity laser which consists of an active cavity containing In{sub x}Ga{sub 1{minus}x}As quantum wells optically coupled to a passive GaAs cavity. This device demonstrates novel modulation characteristics arising from dynamic changes in the coupling between the active and passive cavities. A composite mode theory is used to model the output modulation of the coupled resonator vertical cavity laser. It is shown that the laser intensity can be modulated by either forward or reverse biasing the passive cavity. Under forward biasing, the modulation is due to carrier induced changes in the refractive index, while for reverse bias operation the modulation is caused by field dependent cavity enhanced absorption.

Technical guidance for performance assessment (PA) of low-level radioactive waste (LLRW) sites is currently dependent upon experimental retardation factors (K{sub D}'s) to predict radionuclide transport. Accurate predictions of waste transport or retardation will require mechanistic models of radionuclide sorption so as to be applicable to a wide range of soil/groundwater environments. To that end, we have investigated Cs{sup +}, Sr{sup +}, and Ba{sup 2+} sorption on several clay and Fe-oxide minerals. Relative metal binding strengths for montmorillonite clay decrease from Ba{sup 2+} to Sr{sup +}, which is similar to that sorption trend noticed for kaolinite. Molecular dynamics simulations for kaolinite suggest that Cs{sup +} is sorbed at aluminol (010) edge sites as an inner-sphere complex and weakly sorbed as an outer-sphere complex on (001) basal surfaces. Sorption is thought to occur on similar sites for smectite clays, however, the basal plane residual charge and its increased basal plane exposure should have a greater influence on metal sorption. On the other hand, phase transformation kinetics (e.g., ferrihydrite to goethite) is a very important control of metal sorption and resorption for Fe-oxides/hydroxides. These results provide a basis for understanding and predicting metal sorption on complex soil minerals.

Statistical concepts, methods, and tools are often used in the implementation of statistical thinking. Unfortunately, statistical tools are all too often misused by not applying them in the context of statistical thinking that focuses on processes, variation, and data. The consequences of this misuse may be ''data torturing'' or going beyond reasonable interpretation of the facts due to a misunderstanding of the processes creating the data or the misinterpretation of variability in the data. In the hope of averting future misuse and data torturing, examples are provided where the application of common statistical tools, in the absence of statistical thinking, provides deceptive results by not adequately representing the underlying process and variability. For each of the examples, a discussion is provided on how applying the concepts of statistical thinking may have prevented the data torturing. The lessons learned from these examples will provide an increased awareness of the potential for many statistical methods to mislead and a better understanding of how statistical thinking broadens and increases the effectiveness of statistical tools.

This paper describes the design and performance of flashlamp-pumped, Nd:glass. Brewster-angle slab amplifiers intended to be deployed in the National Ignition Facility (NIF). To verify performance, we tested a full-size, three-slab-long, NIF prototype amplifier, which we believe to be the largest flashlamp-pumped Nd:glass amplifier ever assembled. Like the NIF amplifier design, this prototype amplifier had eight 40-cm-square apertures combined in a four-aperture-high by two-aperture-wide matrix. Specially-shaped reflectors, anti-reflective coatings on the blastshields, and preionized flashlamps were used to increase storage efficiency. Cooling gas was flowed over the flashlamps to remove waste pump heat and to accelerate thermal wavefront recovery. The prototype gain results are consistent with model predictions and provide high confidence in the final engineering design of the NIF amplifiers. Although the dimensions, internal positions, and shapes of the components in the NIF amplifiers will be slightly different from the prototype, these differences are small and should produce only slight differences in amplifier performance

We probe the dynamic nature of driven vortex motion in superconductors with a new type of transport experiment. An inhomogeneous Lorentz driving force is applied to the sample, inducing vortex velocity gradients that distinguish the hydrodynamic motion of the vortex liquid from the elastic and-plastic motion of the vortex solid. We observe elastic depinning of the vortex lattice at the critical current, and shear induced plastic slip of the lattice at high Lorentz force gradients.

Tainter, F.H., and J.W. McMinn. 1999. Early deterioration of coarse woody debris. In: Proc. Tenth Bien. South. Silv. Res. Conf. Shreveport, LA, February 16-18, 1999. Pp. 232-237 Abstract - Coarse woody debris (CWD) is an important structural component of southern forest ecosystems. CWD loading may be affected by different decomposition rates on sites of varying quality. Bolts of red oak and loblolly pine were placed on plots at each of three (hydric, mesic. and xerlc) sites at the Savannah River Site and sampled over a I6-week period. Major changes were in moisture content and nonstructural carbohydrate content (total carbohydrates, reducing sugars, and starch) of sapwood. Early changes in nonstructural carbohydrate levels following placement of the bolts were likely due to reallocation of these materials by sapwood parenchyma cells. These carbohydrates later formed pools increasingly metabolized by bacteria and invading fungi. Most prevalent fungi in sapwood were Ceratocysfis spp. in pine and Hypoxy/on spp. in oak. Although pine sapwood became blue stained and oak sapwood exhibited yellow soft decay with black zone lines, estimators of decay (specific gravity, sodium hydroxide solubility, and holocellulose content) were unchanged during the 16-week study period. A small effect of site was detected for starch content …

We have investigated the performance of a position-sensitive, gamma-ray detector based on a CsI(Na) scintillator coupled to a Hamamatsu R3292 Position-Sensitive Photomultiplier Tube (PSPMT). The R3292 has an active area 10.0 cm in diameter (quoted). Utilization of the full active area of the photocathode is a goal that has been previously unrealized due to edge effects. Initial measurements with a 0.75 cm thick CsI(Na) crystal indicate that the performance (position resolution linearity) starts to degrade as one reaches a radius of only 3.5 cm, reducing the active area by 60%. Measuring the anode wires we have found that this fall off is not solely due to crystal edge effects, but rather is inherent to the tube crystal system. In this paper we describe the results of our measurements and how good performance can be maintained across a full 10cm of the tube face through the use of a few additional electronics channels.

Low-temperature, co-fired ceramics (LTCC) are the substrate material-of-choice for a growing number of multi-chip module (MCM) applications. Unlike the longer-standing hybrid microcircuit technology based upon alumina substrates, the manufacturability and reliability of thick film solder joints on LTCC substrates have not been widely studied. An investigation was undertaken to fully characterize such solder joints. A surface mount test vehicle with Daisy chain electrical connections was designed and built with Dupont{trademark} 951 tape. The Dupont{trademark} 4569 thick film ink (Au76-Pt21 -Pd3 wt.%) was used to establish the surface conductor pattern. The conductor pattern was fired onto the LTCC substrate in a matrix of process conditions that included: (1) double versus triple prints, (2) dielectric frame versus no frame, and (3) three firing temperatures (800 C, 875 C and 950 C). Pads were examined from the test vehicles. The porosity of the thick film layers was measured using quantitative image analysis in both the transverse and short transverse directions. A significant dependence on firing temperature was recorded for porosity. Solder paste comprised of Sn63-Pb37 powder with an RMA flux was screen printed onto the circuit boards. The appropriate components, which included chip capacitors of sizes 0805 up to 2225 and 50 mil …