Publications

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It is well know that the addition of substitutional elements changes the mechanical behavior of metals, a effect referred to solid solution hardening. For body-centered-cubic (BCC) metals, screw dislocation play a key role in the mechanical properties. Here the detailed modification of the Peierls barrier for screw dislocation motion in Ta with W substitutional atoms is computing using density functional theory (DFT). A reduced order model (ROM) of the influence of W substitution on the Peierls barrier is developed. The mean field change in the Peierls barrier for a Ta10W alloy is determined and shown to be larger than anticipated based on simple elasticity considerations. The ROM could be used in future calculations to determine the local variability of the Peierls barrier and the resultant influence on the motion of screw dislocation in this alloy.

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Under the direction of the James W. Todd, Assistant Manager for Engineering within the National Nuclear Security Administration Sandia Field Office, the team listed above has performed the attached study to evaluate the vibration sensitivity of the Center for Integrated Nanotechnolog ies and propose possible mitigation strategies .

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Power systems in rural Alaska villages face a unique combination of challenges that can increase the cost of energy and lowers energy supply reliability. In the case of the remote village of Shungnak, diesel and heating fuel is either shipped in by barge or flown in by aircraft. This report presents a technical analysis of several energy infrastructure upgrade and modification options to reduce the amount of fuel consumed by the community of Shungnak. Reducing fuel usage saves money and makes the village more resilient to disruptions in fuel supply. The analysis considers demand side options, such as energy efficiency, alongside the installation of wind and solar power generation options. Some novel approaches are also considered including battery energy storage and the use of electrical home heating stoves powered by renewable generation that would otherwise be spilled and wasted. This report concludes with specific recommendations for Shungnak based on economic factors, and fuel price sensitivity. General conclusions are also included to support future work analyzing similar energy challenges in remote arctic regions.

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The formulation of carrier transport through heterojunctions by tunneling and thermionic emission is derived from first principles. The treatment of tunneling is discussed at three levels of approximation: numerical solution of the one-band envelope equation for an arbitrarily specified potential profile; the WKB approximation for an arbitrary potential; and, an analytic formulation assuming constant internal field. The effects of spatially varying carrier chemical potentials over tunneling distances are included. Illustrative computational results are presented. The described approach is used in exploratory physics models of irradiated heterojunction bipolar transistors within Sandia's QASPR program.

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Recent advances in information technology have led to an expansion of crowdsourcing activities that utilize the “power of the people” harnessed via online games, communities of interest, and other platforms to collect, analyze, verify, and provide technological solutions for challenges from a multitude of domains. To related this surge in popularity, the research team developed a taxonomy of crowdsourcing activities as they relate to international nuclear safeguards, evaluated the potential legal and ethical issues surrounding the use of crowdsourcing to support safeguards, and proposed experimental designs to test the capabilities and prospect for the use of crowdsourcing to support nuclear safeguards verification.

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This report presents beam simulation results for experiments run by Deborah Fowler.

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The XVis project brings together the key elements of research to enable scientific discovery at extreme scale. Scientific computing will no longer be purely about how fast computations can be performed. Energy constraints, processor changes, and I/O limitations necessitate significant changes in both the software applications used in scientific computation and the ways in which scientists use them. Components for modeling, simulation, analysis, and visualization must work together in a computational ecosystem, rather than working independently as they have in the past. This project provides the necessary research and infrastructure for scientific discovery in this new computational ecosystem by addressing four interlocking challenges: emerging processor technology, in situ integration, usability, and proxy analysis.

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Following the conclusion of the first phase of the crosswalk analysis, one of the key unanswered questions was whether or not the deviations found would persist during a partially recovered accident scenario, similar to the one that occurred in TMI - 2. In particular this analysis aims to compare the impact of core degradation morphology on quenching models inherent within the two codes and the coolability of debris during partially recovered accidents. A primary motivation for this study is the development of insights into how uncertainties in core damage progression models impact the ability to assess the potential for recovery of a degraded core. These quench and core recovery models are of the most interest when there is a significant amount of core damage, but intact and degraded fuel still remain in the cor e region or the lower plenum. Accordingly this analysis presents a spectrum of partially recovered accident scenarios by varying both water injection timing and rate to highlight the impact of core degradation phenomena on recovered accident scenarios. This analysis uses the newly released MELCOR 2.2 rev. 966 5 and MAAP5, Version 5.04. These code versions, which incorporate a significant number of modifications that have been driven by analyses and forensic evidence obtained from the Fukushima - Daiichi reactor site.

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Measure the total quantity of tritium in the sample by heating to high temperatures for protracted periods of time. This increases the mean migration distance of a triton (at 700 °C held for 90 minutes) to be larger than the thickness of the sample.

This report characterizes communications network latency under various network topologies and qualities of service (QoS). The characterizations are probabilistic in nature, allowing deeper analysis of stability for Internet Protocol (IP) based feedback control systems used in grid applications. The work involves the use of Raspberry Pi computers as a proxy for a controlled resource, and an ns-3 network simulator on a Linux server to create an experimental platform (testbed) that can be used to model wide-area grid control network communications in smart grid. Modbus protocol is used for information transport, and Routing Information Protocol is used for dynamic route selection within the simulated network.

The South West Hub project is one of the Australian Flagship Carbon Capture and Storage projects located in the south-west of Western Australia. To evaluate the injectivity potential during the forthcoming full-scale CO2 injection, we conducted three core-flooding experiments using reservoir core plugs from the well Harvey-1. We aimed to investigate whether the injection of CO2 leads to fines migration and permeability reduction due to the relatively high kaolinite content (up to 13%) in the injection interval of the target formation (i.e. the Wonnerup Member of the Lesueur Formation). We imaged the core samples before flooding to verify the presence of kaolinite at the pore-scale using scanning electron microscopy (SEM). We also examined the pore network of the core plugs before and after the core-flooding experiments using Nuclear Magnetic Resonance (NMR). Moreover, to gain a better understanding of any kaolinite fines migration, we delineated surface force using two models based on Derjaguin−Landau−Verwey−Overbeek (denoted by DLVO) theory coupled hydrodynamic force: (1) sphere/flat model representing interaction between kaolinite/quartz, and (2) flat/flat model representing interaction between kaolinite/kaolinite. Our core-flooding experimental results showed that CO2/brine injection triggered moderate to significant reduction in the permeability of the core samples with a negligible porosity change. NMR measurements supported the core-flooding results, suggesting that the relatively large pores disappeared in favour of a higher proportion of the medium to small pores after flooding. The DLVO calculations showed that some kaolinite particles probably lifted off and detached from neighbouring kaolinite particles rather than quartz grains. Moreover, the modelling results showed that the kaolinite fines migration would not occur under normal reservoir multiphase flow conditions. This is not because of the low hydrodynamic force. It is rather because the geometries of the particles dominate their interplay. Overall, both of the experimental and analytical modelling results point to the fines migration to be the most likely cause of the permeability impairment observed during core-flooding experiments.

The cost of data movement has always been an important concern in high performance computing (HPC) systems. It has now become the dominant factor in terms of both energy consumption and performance. Support for expression of data locality has been explored in the past, but those efforts have had only modest success in being adopted in HPC applications for various reasons. them However, with the increasing complexity of the memory hierarchy and higher parallelism in emerging HPC systems, locality management has acquired a new urgency. Developers can no longer limit themselves to low-level solutions and ignore the potential for productivity and performance portability obtained by using locality abstractions. Fortunately, the trend emerging in recent literature on the topic alleviates many of the concerns that got in the way of their adoption by application developers. Data locality abstractions are available in the forms of libraries, data structures, languages and runtime systems; a common theme is increasing productivity without sacrificing performance. This paper examines these trends and identifies commonalities that can combine various locality concepts to develop a comprehensive approach to expressing and managing data locality on future large-scale high-performance computing systems.

Obtaining multi-process hard failure resilience at the application level is a key challenge that must be overcome before the promise of exascale can be fully realized. Previous work has shown that online global recovery can dramatically reduce the overhead of failures when compared to the more traditional approach of terminating the job and restarting it from the last stored checkpoint. If online recovery is performed in a local manner further scalability is enabled, not only due to the intrinsic lower costs of recovering locally, but also due to derived effects when using some application types. In this paper we model one such effect, namely multiple failure masking, that manifests when running Stencil parallel computations on an environment when failures are recovered locally. First, the delay propagation shape of one or multiple failures recovered locally is modeled to enable several analyses of the probability of different levels of failure masking under certain Stencil application behaviors. Our results indicate that failure masking is an extremely desirable effect at scale which manifestation is more evident and beneficial as the machine size or the failure rate increase.

Frequency combs based on quantum cascade lasers (QCLs) are finding promising applications in high-speed broadband spectroscopy in the terahertz regime, where many molecules have their “fingerprints.” To form stable combs in QCLs, an effective control of group velocity dispersion plays a critical role. The dispersion of the QCL cavity has two main parts: a static part from the material and a dynamic part from the intersubband transitions. Unlike the gain, which is clamped to a fixed value above the lasing threshold, dispersion associated with the intersubband transitions changes with bias, even above the threshold, and this reduces the dynamic range of comb formation. Here, by incorporating tunability into the dispersion compensator, we demonstrate a QCL device exhibiting comb operation from Ith to Imax, which greatly expands the operation range of the frequency combs.

The purpose of this project was to gain a fundamental understanding of molecular diffusion in nanogap electrodes and the diffusive behavior of single molecules undergoing electron transfer. Electrochemical methods for single molecule detection have remained elusive due to the vanishingly small currents involved in single molecule electron transfer. Electrochemical detection of single molecules undergoing redox cycling would enable detection of single enzymes, proteins, and DNA strands resulting in new and improved ultrasensitive sensing devices impacting Detection At The Limits research challenge (DATL), supporting needs in DHS and DoD. We attempted to integrate orthogonal validation techniques, Total Internal Reflection Fluorescence Microscopy (TIRF), and molecular simulation to clarify (1) the mechanism leading to current build up due to redox cycling and (2) diffusion and adsorption of single molecules undergoing redox reactions. While creation of nanogap electrodes with transparent windows was ultimately successful in this project (along with TIRF demonstration of single molecule imaging), time and methods constraints did not allow final electrochemical measurements to be coupled for simultaneous interrogation.

For a three-degree-of-freedom wave energy converter (heave, pitch, and surge), the equations of motion could be coupled depending on the buoy shape. This paper presents a multiresonant feedback control, in a general framework, for this type of a wave energy converter that is modeled by linear time invariant dynamic systems. The proposed control strategy finds the optimal control in the sense that it computes the control based on the complex conjugate criteria. This control strategy is relatively easy to implement since it is a feedback control in the time domain that requires only measurements of the buoy motion. Numerical tests are presented for two different buoy shapes: a sphere and a cylinder. Regular, Bretschnieder, and Ochi-Hubble waves are tested. Simulation results show that the proposed controller harvests energy in the pitch-surge-heave modes that is about three times the energy that can be harvested using a heave-only device. This multiresonant control can also be used to shift the energy harvesting between the coupled modes, which can be exploited to eliminate one of the actuators while maintaining about the same level of energy harvesting.

Many experiments on Sandia National Laboratories' Z Pulsed Power Facility - a 30 MA, 100 ns rise-time, pulsed-power driver - use a monochromatic quartz crystal backlighter system at 1.865 keV (Si Heα) or 6.151 keV (Mn Heα) x-ray energy to radiograph an imploding liner (cylindrical tube) or wire array z-pinch. The x-ray source is generated by the Z-Beamlet laser, which provides two 527-nm, 1 kJ, 1-ns laser pulses. Radiographs of imploding, thick-walled beryllium liners at convergence ratios CR above 15 [CR=ri(0)/ri(t)] using the 6.151-keV backlighter system were too opaque to identify the inner radius ri of the liner with high confidence, demonstrating the need for a higher-energy x-ray radiography system. Here, we present a 7.242 keV backlighter system using a Ge(335) spherical crystal with the Co Heα resonance line. This system operates at a similar Bragg angle as the existing 1.865 keV and 6.151 keV backlighters, enhancing our capabilities for two-color, two-frame radiography without modifying the system integration at Z. The first data taken at Z include 6.2-keV and 7.2-keV two-color radiographs as well as radiographs of low-convergence (CR about 4-5), high-areal-density liner implosions.

Hyperspectral imaging polarimetry enables both the spectrum and its spectrally resolved state of polarization to be measured. This information is important for identifying material properties for various applications in remote sensing and agricultural monitoring. We describe the design and performance of a ruggedized, field deployable hyperspectral imaging polarimeter, designed for wavelengths spanning the visible to near-infrared (450 to 800 nm). An entrance slit was used to sample the scene in a pushbroom scanning mode across a 30 deg vertical by 110 deg horizontal field-of-view. Furthermore, athermalized achromatic retarders were implemented in a channel spectrum generator to measure the linear Stokes parameters. The mechanical and optical layout of the system and its peripherals, in addition to the results of the sensor's spectral and polarimetric calibration, are provided. Finally, field measurements are also provided and an error analysis is conducted. With its present calibration, the sensor has an absolute polarimetric error of 2.5% RMS and a relative spectral error of 2.3% RMS.

Results of axisymmetric compression tests on weak, porous Castlegate Sandstone (Cretaceous, Utah, USA), covering a range of dilational and compactional behaviors, are examined for localization behavior. Assuming isotropy, bulk and shear moduli evolve as increasing functions of mean stress and Mises equivalent shear stress respectively, and as decreasing functions of work-conjugate plastic strains. Acoustic emissions events located during testing show onset of localization and permit calculation of observed shear and low-angle compaction localization zones, or bands, as localization commences. Total strain measured experimentally partitions into: A) elastic strain with constant moduli, B) elastic strain due to stress dependence of moduli, C) elastic strain due to moduli degradation with increasing plastic strain, and D) plastic strain. The third term is the elastic-plastic coupling strain, and though often ignored, contributes significantly to pre-failure total strain for brittle and transitional tests. Constitutive parameters and localization predictions derived from experiments are compared to theoretical predictions. In the brittle regime, predictions of band angles (angle between band normal and maximum compression) demonstrate good agreement with observed shear band angles. Compaction localization was observed in the transitional regime in between shear localization and spatially pervasive compaction, over a small range of mean stresses. In contrast with predictions, detailed acoustic emissions analyses in this regime show low angle, compaction-dominated but shear-enhanced, localization.

Thermomechanical stability and high thermal conductivity are important for nuclear cladding material performance and reliability, which degrade over time under irradiation. The literature suggests nanocrystalline materials as radiation tolerant, but little or no evidence is present from thermal transport perspective. In this study, we irradiated 10 nm grain size zirconium thin films with 800 keV Zr+ beam from a 6 MV HVE Tandem accelerator to achieve various doses of 3 × 1010 to 3.26 × 1014 ions/cm2, corresponding to displacement per atom (dpa) of 2.1 × 10− 4 to 2.28. Transmission electron microscopy showed significant grain growth, texture evolution and oxidation in addition to the creation of displacement defects due to the irradiation. The specimens were co-fabricated with micro-heaters to establish thermal gradients that were mapped using infrared thermometry. An energy balance approach was used to estimate the thermal conductivity of the specimens, as function of irradiation dosage. Up to 32% reduction of thermal conductivity was measured for the sample exposed to a dose of 2.1 dpa (3 × 1014 ions/cm2).

This research and development project is focused on the advancement of a technology that produces hydrogen at a cost that is competitive with fossil-based fuels for transportation. A twostep, solar-driven WS thermochemical cycle is theoretically capable of achieving an STH conversion ratio that exceeds the DOE target of 26% at a scale large enough to support an industrialized economy [1]. The challenge is to transition this technology from the laboratory to the marketplace and produce hydrogen at a cost that meets or exceeds DOE targets.