The authors have developed a new experimental approach for measuring hysteresis in the adhesion between micromachined surfaces. By accurately modeling the deformations in cantilever beams that are subject to combined interfacial adhesion and applied electrostatic forces, they determine adhesion energies for advancing and receding contacts. They draw on this new method to examine adhesion hysteresis for silane coated micromachined structures and found significant hysteresis for surfaces that were exposed to high relative humidity (RH) conditions. Atomic force microscopy studies of these surfaces showed spontaneous formation of agglomerates that they interpreted as silages that have irreversibly transformed from uniform surface layers at low RH to isolated vesicles at high RH. They used contact deformation models to show that the compliance of these vesicles could reasonably account for the adhesion hysteresis that develops at high RH as the surfaces are forced into contact by an externally applied load.

We propose an alternative orthonormalization method that computes the orthonormal basis from the right singular vectors of a matrix. Its advantage are: (a) all operations are matrix-matrix multiplications and thus cache-efficient, (b) only one synchronization point is required in parallel implementations, (c) could be more stable than Gram-Schmidt. In addition, we consider the problem of incremental orthonormalization where a block of vectors is orthonormalized against a previously orthonormal set of vectors and among itself. We solve this problem by alternating iteratively between a phase of Gram-Schmidt and a phase of the new method. We provide error analysis and use it to derive bounds on how accurately the two successive orthonormalization phases should be performed to minimize total work performed. Our experiments confirm the favorable numerical behavior of the new method and its effectiveness on modern parallel computers.

Amorphous carbon films with an s p{sup 3} content up to 25% and a negligible amount of hydrogen have been grown by evaporation of graphite and concurrent Ar{sup +} ion bombardment. The s p{sup 3} content is maximized for Ar{sup +} energies between 200 and 300 eV following a subplantation mechanism. Higher ion energies deteriorate the film due to sputtering and heating processes. The hardness of the films increases in the optimal assisting range from 8 to 18 GPa, and is explained by the crosslinking of graphitic planes through s p {sup 3} connecting site.

Pentachlorophenol (PCP) is a toxic chlorinated aromatic molecule widely used as fungicide, a bactericide and a wood preservation, and thus ubiquitous in the environment. The authors report photo-oxidation of PCP using a variety of nanosize semiconductor metal oxides and sulfides in both aqueous and polar organic solvents and compare the photo-oxidation kinetics of these nanoclusters to widely studied bulk powders like Degussa P-25 TiO{sub 2} and CdS. They study both the light intensity dependence of PCP photooxidation for nanosize SnO{sub 2} and the size dependence of PCP photooxidation for both nanosize SnO{sub 2} and MoS{sub 2}. They find an extremely strong size dependence for the latter which they attribute to its size-dependent band gap and the associated change in redox potentials due to quantum confinement of the hole-electron pair. The authors show that nanosize MoS{sub 2} with a diameter of d=3.0 nm and an absorbance edge of {approximately}450 nm is a very effective photooxidation catalyst for complete PCP mineralization, even when using only visible light irradiation.

The use of vacuum multifoil (VMF) container for thermal insulation in long-life thermal batteries was investigated in a proof-of-concept demonstration. An InvenTek-designed VMF container 4.9 inches in diameter by 10 inches long was used with an internally heated aluminum block, to simulate a thermal-battery stack. The block was heated to 525 C or 600 C and allowed to cool while monitoring the temperature of the block and the external case at three locations with time. The data indicate that it should be possible to build an equivalent-sized thermal battery that should last up to six hours, which would meet the requirements for a long-life sonobuoy application.

This paper presents a constitutive modeling of viscoplastic damage in 63Sn-37Pb solder material taking into account the effects of microstructural change in grain coarsening. Based on the theory of damage mechanics, a two-scalar damage model is developed by introducing the damage variables and the free energy equivalence principle. An inelastic potential function based on the concept of inelastic damage energy release rate is proposed and used to derive an inelastic damage evolution equation. The validation of the model is carried out for the viscoplastic material by predicting monotonic tensile behavior and tensile creep curves at different temperatures. The softening behavior of the material under monotonic tension loading can be characterized with the model. The results demonstrate adequately the validity of the proposed viscoplastic constitutive modeling for the solder material.

Formation energies and vibrational frequencies for H in wurtzite GaN were calculated from density functional theory and used to predict equilibrium state occupancies and solid solubilities for p-type, intrinsic, and n-type material. The solubility of deuterium (D) was measured at 600--800 C as a function of D{sub 2} pressure and doping and compared with theory. Agreement was obtained by reducing the H formation energies 0.2 eV from ab-initio theoretical values. The predicted stretch-mode frequency for H bound to the Mg acceptor lies 5% above an observed infrared absorption attributed to this complex. It is concluded that currently recognized H states and physical processes account for the equilibrium behavior of H examined in this work.

Most mechanical and structural failures can be formulated as first passage problems. The traditional approach to first passage analysis models barrier crossings as Poisson events. The crossing rate is established and used in the Poisson framework to approximate the no-crossing probability. While this approach is accurate in a number of situations, it is desirable to develop analysis alternatives for those situations where traditional analysis is less accurate and situations where it is difficult to estimate parameters of the traditional approach. This paper develops an efficient simulation approach to first passage failure analysis. It is based on simulation of segments of complex random processes with the Karhunen-Loeve expansion, use of these simulations to estimate the parameters of a Markov chain, and use of the Markov chain to estimate the probability of first passage failure. Some numerical examples are presented.

Self-assembled monolayers (SAMS) are commonly produced by immersing substrates in organic solutions containing trichlorosilane coupling agents. Unfortunately, such deposition solutions can also form alternate structures including inverse micelles and lamellar phases. The formation of alternate phases is one reason for the sensitivity of SAM depositions to factors such as the water content of the deposition solvent. If such phases are present, the performance of thin films used for applications such as minimization of friction and stiction in micromachines can be seriously compromised. Inverse micelle formation has been studied in detail for depositions involve 1H-, 1H-, 2H-, 2H-perfluorodecyltrichlorosilane (FDTS) in isooctane. Nuclear magnetic resonance experiments have been used to monitor the kinetics of hydrolysis and condensation reactions between water and FDTS. Light scattering experiments show that when hydrolyzed FDTS concentrations reach a critical concentration, there is a burst of nucleation to form high concentrations of spherical agglomerates. Atomic force microscopy results show that the agglomerates then deposit on substrate surfaces. Deposition conditions leading to monolayer formation involve using deposition times that are short relative to the induction time for agglomeration. After deposition, inverse micelles can be converted into lamellar or monolayer structures with appropriate heat treatments if surface concentrations are relatively …

This paper describes the author's 2- and 3-electrode impedance results of metal oxide cathodes. These results were extracted from impedance data on 18650 Li-ion cells. The impedance results indicate that the ohmic resistance of the cell is very nearly constant with state-of-charge (SOC) and temperature. For example, the ohmic resistance of 18650 Li-ion cells is around 60 m{Omega} for different SOCS (4.1V to 3.0V) and temperatures from 35 C to {minus}20 C. However, the interfacial impedance shows a modest increase with SOC and a huge increase of between 10 and 100 times with decreasing temperature. For example, in the temperature regime (35 C down to {minus}20 C) the overall cell impedance has increased from nearly 200 m{Omega} to 8,000 m{Omega}. Most of the increase in cell impedance comes from the metal oxide cathode/electrolyte interface.

A new way of providing calibration services is evolving which employs the Internet to expand present capabilities and make the calibration process more interactive. Sandia National Laboratories and the National Institute of Standards and Technology are collaborating to set up and demonstrate a remote calibration of multifunction calibrators using this Internet-based technique that is becoming known as e-calibration. This paper describes the measurement philosophy and the Internet resources that can provide real-time audio/video/data exchange, consultation and training, as well as web-accessible test procedures, software and calibration reports. The communication system utilizes commercial hardware and software that should be easy to integrate into most calibration laboratories.

Electrical and chemical measurements have been made on 18650-size lithium-ion cells that have been exposed to calendar and cycle life aging at temperatures up to 70 C. Aging times ranged from 2 weeks at the highest temperature to several months under more moderate conditions. After aging, the impedance behavior of the cells was reversed from that found originally, with lower impedance at low state of charge and the total impedance was significantly increased. Investigations using a reference electrode showed that these changes are primarily due to the behavior of the cathode. Measurements of cell impedance as a function of cell voltage reveal a pronounced minimum in the total impedance at approximately 40--50% state-of-charge (SOC). Chemical analysis data are presented to support the SOC assignments for aged and unaged cells. Electrochemical impedance spectroscopy (EIS) data have been recorded at several intermediate states of charge to construct the impedance vs. open circuit voltage curve for the cell. This information has not previously been available for the LiNi{sub 0.85}Co{sub 0.15}O{sub 2} cathode material. Structural and chemical analysis information obtained from cell components removed during postmortems will also be discussed in order to reveal the true state of charge of the cathode and to …

The authors have characterized with fluctuation electron microscopy the medium-range order of hydrogenated amorphous silicon thin films deposited by a variety of methods. Films were deposited by reactive magnetron sputtering, hot-wire chemical vapor deposition, and plasma enhanced chemical vapor deposition with and without H{sub 2} dilution of the SiH{sub 4} precursor gas. All of the films show the signature of the paracrystalline structure typical of amorphous Si. There are small variations in the degree of medium-range order with deposition methods and H{sub 2} content. The PECVD film grown with high H{sub 2} dilution contains Si crystals {approximately} 5 nm in diameter at a density of {approximately} 10{sup 9} cm{sup 2}. The amorphous matrix surrounding these crystals shows no difference in medium-range order from the standard PECVD film.

The authors describe the integration of an array of surface acoustic wave delay line chemical sensors with the associated RF microelectronics such that the resulting device operates in a DC in/DC out mode. The microelectronics design for on-chip RF generation and detection is presented. Both hybrid and monolithic approaches are discussed. This approach improves system performance, simplifies packaging and assembly, and significantly reduces overall system size. The array design can be readily scaled to include a large number of sensors.

The ability to create organized ultrathin films using organic molecules provides systems whose chemical, mechanical, and optical properties can be controlled for specific applications. In particular, polymerization of oriented mono- and multi-layer films containing the diacetylene group has produced a variety of robust, highly oriented, and environmentally responsive films with unique chromatic properties. These two-dimensional poly(diacetylene) (PDA) films, where the conjugation runs parallel to the film surface, have previously been prepared in a variety of forms. Of particular interest is the optical absorption of PDA due to its {pi}-conjugated backbone. A wide variety of PDA materials, including bulk crystals, thin films, and solutions, exhibit a chromatic transition involving a significant shift in absorption from low to high energy bands of the visible spectrum, thus the PDA appears to transform from a blue to a red color. In addition, the red form is highly fluorescent, while the blue form is not. This transition can be brought about by heat binding of specific biological targets and applied stress (mechanochromism), among others. In this paper, the authors discuss the Langmuir deposition of ultrathin PDA films and the subsequent measurement of their structural, optical, and mechanical properties at the nanometer scale. By altering the …

Coscheduling is essential for obtaining good performance in a time-shared symmetric multiprocessor (SMP) cluster environment. However, the most common technique, gang scheduling, has limitations such as poor scalability and vulnerability to faults mainly due to explicit synchronization between its components. A decentralized approach called dynamic coscheduling (DCS) has been shown to be effective for network of workstations (NOW), but this technique is not suitable for the workloads on a very large SMP-cluster with thousands of processors. Furthermore, its implementation can be prohibitively expensive for such a large-scale machine. In this paper, we propose a novel coscheduling technique based on the DCS approach which can achieve coscheduling on very large SMP-clusters in a scalable, efficient, and cost-effective way. In the proposed technique, each local scheduler achieves coscheduling based upon message traffic between the components of parallel jobs. Message trapping is carried out at the user-level, eliminating the need for unsupported hardware or device-level programming. A sending process attaches its status to outgoing messages so local schedulers on remote nodes can make more intelligent scheduling decisions. Once scheduled, processes are guaranteed some minimum period of time to execute. This provides an opportunity to synchronize the parallel job's components across all nodes and …

The authors report here the design, fabrication and demonstration of an electrostatically actuated MEMS diffractive optical device, the Polychromator grating. The Polychromator grating enables a new type of correlation spectrometer for remote detection of a wide range of chemical species, offering electronic programmability, high specificity and sensitivity, fast response and ruggedness. Significant results include: (1) The first demonstrations of user-defined synthetic spectra in the 3-5 {micro}m wavelength regime based upon controlled deflection of individual grating elements in the Polychromator grating; (2) The first demonstration of gas detection by correlation spectroscopy using synthetic spectra generated by the Polychromator grating.

The need to register data is abundant in applications such as: world modeling, part inspection and manufacturing, object recognition, pose estimation, robotic navigation, and reverse engineering. Registration occurs by aligning the regions that are common to multiple images. The largest difficulty in performing this registration is dealing with outliers and local minima while remaining efficient. A commonly used technique, iterative closest point, is efficient but is unable to deal with outliers or avoid local minima. Another commonly used optimization algorithm, simulated annealing, is effective at dealing with local minima but is very slow. Therefore, the algorithm developed in this paper is a hybrid algorithm that combines the speed of iterative closest point with the robustness of simulated annealing. Additionally, a robust error function is incorporated to deal with outliers. This algorithm is incorporated into a complete modeling system that inputs two sets of range data, registers the sets, and outputs a composite model.

This paper analyzes the scalability limitations of networking technologies based on the Virtual Interface Architecture (VIA) in supporting the runtime environment needed for an implementation of the Message Passing Interface. The authors present an overview of the important characteristics of VIA and an overview of the runtime system being developed as part of the Computational Plant (Cplant) project at Sandia National Laboratories. They discuss the characteristics of VIA that prevent implementations based on this system to meet the scalability and performance requirements of Cplant.

Monitoring of geologic sequestration projects will require the measurement of many different parameters and processes at many different locations at the surface and in the subsurface. The greatest need for technology development is for monitoring of processes in the subsurface in the region between wells. The approach to fitting this need is to build upon decades of experience in use of geophysics in the oil and gas industry. These methods can be optimized for CO2 monitoring, and customized and extended in order to meet the need for cost-effective methods applicable to saline disposal sites, coal bed methane sites, as well as oil and gas reservoir sequestration sites. The strategy for development of cost-effective methods follows a three step iterative process of sensitivity analysis using numerical and experimental techniques, field testing at a range of scale in different formations, and analysis and integration of complimentary types of data.

The stack-relaxation processes occurring in a thermal-battery upon activation and discharge were studied dynamically with a special test fixture that incorporated an internal load cell. The factors which were screened initially included stack diameter and height (number of cells), thickness and binder content of the separator, temperature, and closing pressure. A second series of more-detailed experiments included only those factors that were identified by the screening study as being important (as closing force, number of cells, and separator thickness). The resulting experimental data from this second series of experiments were used to generate a surface-response model based on these three factors. This model accounted for 94% of the variation in the response (final stack-relaxation pressure) over the range of conditions studied.

We describe an approach used for implementing a highly efficient and scalable method for direct volume rendering. Our approach uses a pipelined-parallel decomposition composed of parallel computers and commodity desktop hardware. With our approach, desktop interactivity is divorced from the latency inherent in network-based applications.

The increased use of object-oriented toolkits in large-scale scientific simulation presents new opportunities and challenges for the use of automatic (or algorithmic) differentiation (AD) techniques, especially in the context of optimization. Because object-oriented toolkits use well-defined interfaces and data structures, there is potential for simplifying the AD process. Furthermore, derivative computation can be improved by exploiting high-level information about numerical and computational abstractions. However, challenges to the successful use of AD with these toolkits also exist. Among the greatest challenges is balancing the desire to limit the scope of the AD process with the desire to minimize the work required of a user. They discuss their experiences in integrating AD with the PETSc, PVODE, and TAO toolkits and the plans for future research and development in this area.

We find the annihilation rate of positronium (Ps) within silica sodalite. Positron density and the electronic density seen by positrons are compared with a semi-empirical ''free volume'' model.