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Quantum Materials at the Nanoscale - Final Report

The central aim of the Quantum Materials at the Nanoscale (QMN) cluster was to understand and control collective behavior involving the interplay of spins, orbitals, and charges, which governs many scientifically interesting and technologically important phenomena in numerous complex materials. Because these phenomena involve various competing interactions, and influence properties on many different length and energy scales in complex materials, tackling this important area of study motivated a collaborative effort that combined the diverse capabilities of QMN cluster experimentalists, the essential theoretical analysis provided by QMN cluster theorists, and the outstanding facilities and staff of the FSMRL. During the funding period 2007-2014, the DOE cluster grant for the Quantum Materials at the Nanoscale (QMN) cluster supported, at various times, 15 different faculty members (14 in Physics and 1 in Materials Science and Engineering), 7 postdoctoral research associates, and 57 physics and materials science PhD students. 41 of these PhD students have since graduated and have gone on to a variety of advanced technical positions at universities, industries, and national labs: 25 obtained postdoctoral positions at universities (14), industrial labs (2 at IBM), DOE national facilities (3 at Argonne National Laboratory, 1 at Brookhaven National Lab, 1 at Lawrence Berkeley National Lab, and 1 at Sandia National Lab), and other federal facilities (2 at NIST); 13 took various industrial positions, including positions at Intel (5), Quantum Design (1), Lasque Industries (1), Amazon (1), Bloomberg (1), and J.P. Morgan (1). Thus, the QMN grant provided the essential support for training a large number of technically advanced personnel who have now entered key national facilities, industries, and institutions. Additionally, during the period 2007-2015, the QMN cluster produced 159 publications (see pages 14-23), including 23 papers published in Physical Review Letters; 16 papers in Nature, Nature Physics, Nature Materials, or Nature Communications; 4 papers in Science, and 8 papers in Applied Physics Letters. In this report, we provide some key highlights of the collaborative projects in which the QMN cluster members have been involved since 2007.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Quantifying Prediction Fidelity in Multiscale Multiphysics Simulations (Final Technical Report)

This is a collaborative proposal that aims to establish theoretical foundations and computational tools that enable uncertainty quantification (UQ) in tightly coupled atomistic-to-continuum multiscale simulations. The program emphasizes the following three research thrusts: 1. UQ and its propagation in atomistic simulations, whether through intrusive or nonintrusive approaches; 2. Extraction of macroscale observables from atomistic simulations and propagation across scales; and 3. Uncertainty quantification and propagation in continuum simulations for macroscale properties tightly coupled with instantaneous states of the atomistic systems. Thus, the project offers to enable the use of multiscale multiphysics simulations as predictive design tools for complex systems.

36 MATERIALS SCIENCE↗

Novel Compact Ceilometer (Final Scientific-Technical Report)

Fibertek is developing a novel ceilometer system that provides a new measurement capability not currently available to weather stations such as those in the Department of Energy's AmeriFlux network. Commercially available instruments do not have the sensitivity to see atmospheric aerosols. If the atmospheric aerosols can be measured, then the altitude of the boundary layer can be determined from a discontinuity in the aerosol concentration. The altitude of the boundary layer is a critical parameter in climate and weather models, and adding this piece of information will greatly improve the accuracy of these models. Fibertek's design provides this capability in an inexpensive robust fieldable instrument by applying a new sensor technology: the Silicon Photomultiplier (SiPM). SiPMs are called "photomultipliers" in that they provide very similar performance as a traditional photomultiplier including single photon sensitivity and linear response. However, they are a completely different technology which offers several advantages. They are small, inexpensive, solid-state, and extremely robust. They do not require cooling. They operate at much lower voltages. They cannot be damaged by inadvertent reflections, and when saturated they recover in less than a microsecond, so they don't need to be shielded from the outgoing laser pulse. In short, they make single photon sensitivity accessible for an inexpensive, simple, rugged, fieldable system. In this Phase 1 effort Fibertek developed a breadboard version of the ceilometer to demonstrate the feasibility of our approach. Our partner, Penn State, conducted atmospheric measurements to validate the lidar’s performance and determine algorithms for automatically identifying the height of the boundary layer. The lidar shows sufficient sensitivity to fully characterize the boundary layer in clear air daytime and nighttime conditions.

47 OTHER INSTRUMENTATION↗

Sulfur Pellets Responses to a Bare and Steel Reflected Pulse of the Oak Ridge National Laboratory Health Physics Research Reactor

The experiments analyzed in this report were conducted at the Health Physics Research Reactor (HPRR), also known as the $\textit{Fast Burst Reactor}$. The reactor was designed and built at Oak Ridge National Laboratory (ORNL) in 1961. The HPRR was an unmoderated, unshielded fast reactor that used highly enriched uranium and molybdenum alloy as fuel. The reactor was initially sent to the Nevada Test Site in 1962, where it was used to evaluate radiation doses received as a result of the Hiroshima and Nagasaki bombings during World War II. A few years later, the reactor was sent back to ORNL to be part of the Dosimetry Application Research (DOSAR) facility shown in Figure 1, which included a reactor building shown on the left (west) of the picture and a control and laboratory building in the upper right corner (northeast). The critical assembly was used for numerous technical studies, including systems calibration, dosimetry, radiobiology of plants and animals, testing of radiation alarms, as well as teaching and training in radiation dosimetry and nuclear engineering. Between 1963 and 1987, the HPRR was operated for thousands of hours, achieving criticality close to 10,000 times and motivating many publications. The HPRR was decommissioned in 1987. The goal of this effort was to use historical data from operation of the HPRR to create a criticality accident alarm system (CAAS) benchmark to be included in the $\textit{International Handbook of Evaluated Criticality Safety Benchmark Experiments}$ (ICSBEP Handbook). A thorough inspection was performed of all available documentation and information available. The most promising experiments that were selected for evaluation were those described in the 1987 ORNL report entitled $\textit{Health Physics Research Reactor Reference Dosimetry}$, ORNL-6240. The report includes reference dosimetry results of the shielded and unshielded configurations of the HPRR after burst operations. Because of changes to the reactor positioning and storage systems that were made in 1985, the previous dosimetry reports became obsolete, and the newly designed experiments were needed to create the HPRR’s adjusted dosimetry data. The various results reported in ORNL-6240 include reference doses and dose equivalents from different conventions at different distances and elevations as determined using the detected neutron fluence and conversion factors. The HPRR neutron fluence was obtained through different methods, including sulfur pellet analysis and threshold detector unit data. Information about the HPRR spectrum was also obtained through Bonner sphere measurements. This benchmark is focused on a part of the measured sulfur fluences reported in Appendix H of ORNL-6240. Standard commercial sulfur pellets were placed at different distances from the HPRR centerline during burst operation and were activated due to the 32 S(n,p) 32 P reaction. The resulting 32 P activity was then measured and the information about the corresponding sulfur fluence and/or neutron dose could be extracted. Many of those measurements have 7 been performed with the HPRR in its bare configuration or with different shields (combinations of Lucite, concrete, steel). All the necessary, precise information about material and/or dimensions of the different shields was not found, so it was decided to focus only on the unshielded and steel-shielded configurations to minimize the benchmark uncertainty. A total of 31 cases (24 unshielded and 7 shielded cases at different positions) of sulfur fluence were selected before evaluation to develop the benchmark.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Siting and Transportation for Consolidated Used Nuclear Fuel Management Facilities: A Proposed Approach for a Regional Initiative to Begin the Dialogue - 13562

The Blue Ribbon Commission on America's Nuclear Future (BRC) was formed in January 2010 to conduct a comprehensive review of policies for managing the back end of the nuclear fuel cycle, and to develop a new national strategy. Over two years, the BRC held dozens of meetings and heard from hundreds of Federal, State, Tribal, and local officials, as well as representatives of trade and labor organizations, technical groups, non-governmental organizations, and other stakeholders. The Commission's final report (issued January 26, 2012) offers a strategy to resolve longstanding challenges to responsible management of the United States' nuclear waste legacy. The Commission recommended Congressional action to rewrite parts of the Nuclear Waste Policy Act (NWPA); however, a comprehensive legislative overhaul will likely take years to fully implement. The nature and characteristics of nuclear waste, the activities that generated it, and the past history of federal efforts to manage the waste make it virtually certain that finding workable solutions will be controversial and difficult. As the BRC report suggests, this difficulty can be made insurmountable if top-down, federally-mandated efforts are forced upon unwilling States, Tribes, and local communities. Decades of effort and billions of ratepayer and taxpayer dollars have been spent attempting to site and operate spent fuel storage and disposal facilities in this manner. The experience thus far indicates that voluntary consent and active partnership of States, Tribes, and local governments in siting, designing, and operating such facilities are critical. Some States, Tribes, and local communities have indicated that, given adequate scientific and technical information, along with appropriate incentives, assurances, and authority, they might be willing to consider hosting facilities for consolidated storage and disposal of spent nuclear fuel. The authors propose a new regional approach to identifying and resolving issues related to the selection of a consolidated storage site. The approach would be characterized by informed discussion and deliberation, bringing together stakeholders from government, the non-governmental (NGO) community, industry, and other sectors. Because site selection would result in regional transportation impacts, the development of the transportation system (e.g., route identification, infrastructure improvements) would be integrated into the issue-resolution process. In addition to laying out the necessary steps and associated timeline, the authors address the challenges of building public trust and confidence in the new waste management program, as well as the difficulty of reaching and sustaining broad-based consensus on a decision to host a consolidated storage facility. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Comparative modelling of the coupled thermal–hydraulic-mechanical (THM) processes in a heated bentonite pellet column with hydration

For the deep geological disposal of high-level radioactive waste in argillaceous rocks, the heat production of the waste is an important driver for thermal–hydraulic-mechanical (THM)-coupled processes. These THM processes influence the properties and conditions of the near field that in many repository designs contains bentonite as a clay buffer. One task in the DECOVALEX-2015 (DEvelopment of COupled models and their VALidation against Experiments) project was the modelling of a heated bentonite column (Villar et al. in Long-term THM tests reports: THM cells for the HE-E test: update of results until February 2014. Deliverable-no: D2.2-7.3. CIEMAT Technical Report IEMAT/DMA/2G210/03/2014, 2014) in preparation for the in situ heater experiment HE-E at the underground rock laboratory Mont Terri. DECOVALEX is an international cooperative project that focuses on the development and validation of mathematical models for simulating such coupled processes associated with disposal in deep geological repositories. Eight modelling teams developed their own THM-coupled models for the bentonite column experiment, using six different simulation codes. Each of the teams individually calibrated the THM parameters for the bentonite material. The eight resulting parameter sets agree well and allow a satisfactory reproduction of the TH measurements by all models. The modelling results for the evolution of temperature and relative humidity over time at three sensors in the bentonite column are in good agreement between the teams and with the measured data. Also, changes of the temperature due to modifications of the insulation and the adjustment of the heating power during the course of the experiment are well reproduced. The models were thus able to reproduce the main physical processes of the experiment, both for vapour-dominated diffusion during the heating phase and combined liquid and vapour transport during a subsequent heating and hydration phase. Lastly, based on the parameter sets, the teams predict a penetration of the water infiltration front in the 48-cm column filled with bentonite pellets to a depth between 25 and 35 cm over the 15,000 h (i.e. over 20 months) of the hydration phase of the experiment.

58 GEOSCIENCES↗

Implementation of a laser–neutron pump–probe capability for inelastic neutron scattering

Knowledge about nonequilibrium dynamics in spin systems is of great importance to both fundamental science and technological applications. Inelastic neutron scattering (INS) is an indispensable tool to study spin excitations in complex magnetic materials. However, conventional INS spectrometers currently only perform steady-state measurements and probe averaged properties over many collision events between spin excitations in thermodynamic equilibrium, while the exact picture of re-equilibration of these excitations remains unknown. In this paper, we report on the design and implementation of a time-resolved laser–neutron pump–probe capability at hybrid spectrometer (beamline 14-B) at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. This capability allows us to excite out-of-equilibrium magnons with a nanosecond pulsed laser source and probe the resulting dynamics using INS. Here, we discussed technical aspects to implement such a capability in a neutron beamline, including choices of suitable neutron instrumentation and material systems, laser excitation scheme, experimental configurations, and relevant firmware and software development to allow for time-synchronized pump–probe measurements. We demonstrated that the laser-induced nonequilibrium structure factor is able to be resolved by INS in a quantum magnet. In conclusion, the method developed in this work will provide SNS with advanced capabilities for performing out-of-equilibrium measurements, opening up an entirely new research direction to study out-of-equilibrium phenomena using neutrons.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Iron Phosphate Glass-Containing Hanford Waste Simulant (Rev. 1)

Resolution of the nation's high-level tank waste legacy requires the design, construction, and operation of large and technically complex one-of-a-kind processing waste treatment and vitrification facilities. While the ultimate limits for waste loading and melter efficiency have yet to be defined or realized, significant reductions in glass volumes for disposal and mission life may be possible with advancements in melter technologies and/or glass formulations. This test report describes the experimental results from a small-scale test using the research-scale melter (RSM) at Pacific Northwest National Laboratory (PNNL) to demonstrate the viability of iron-phosphate-based glass with a selected waste composition that is high in sulfate (4.37 wt% SO 3 ). The primary objective of the test was to develop data to support a cost-benefit analysis related to the implementation of phosphate-based glasses for Hanford low-activity waste (LAW) and/or other high-level waste streams within the U.S. Department of Energy complex. The testing was performed by PNNL and supported by Idaho National Laboratory, Savannah River National Laboratory, Missouri University of Science and Technology, and Mo-Sci Corporation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

A Method of Optimizing Field Roll-Off and the Peak Field of Hybrid Planar Undulators

Two new advancements have recently been made concerning hybrid planar undulator design. The first finding is how precisely the field roll-off in the x-direction can be controlled by altering the pole’s xy chamfer dimension. The second finding is how effectively the peak field can be increased by use of a large pole xx chamfer. The detailed field calculations regarding these pole chamfers are reported in this technical note.

Abliz, Melike↗

Mars 2020 Risk Integration and Uncertainty Working Group Status Report, FY 2017

This report provides a list of accomplishments of the Mars 2020 Risk Integration and Uncertainty Working Group for the fiscal year 2017 which includes participation in the Technical Information Meeting #2, review and comments on the methodologies and results provided in the Mars 2020 Safety Analysis Report (SAR) Draft Databook, development of a Probabilistic Risk Assessment model in the risk assessment program SAPHIRE using the data provided in the SAR Databook, and an independent launch risk analysis based on the Mars 2020 launch vehicle’s lineage and design similarity to other launch vehicles.

99 GENERAL AND MISCELLANEOUS↗

Cost and Performance Baseline for Fossil Energy Plants - Volume 2: Coal to Synthetic Natural Gas and Ammonia

This report establishes performance and cost data for coal fueled plants producing synthetic natural gas and ammonia. The plants are based on a dry-feed entrained-flow gasifier and include cases using bituminous, sub-bituminous, and lignite coals. All configurations were studied with and without carbon sequestration. The analyses were performed on a consistent technical and economic basis that accurately reflects current market conditions for plants starting operation in 2012. This is believed to provide the most comprehensive set of cost and performance data available in the public literature to date. The cost and performance data were compiled from published reports, information obtained from vendor quotes and users of the technology, and data from designing and building projects.

01 COAL, LIGNITE, AND PEAT↗

Cost and Performance Baseline for Fossil Energy Plants - Volume 2: Coal to Synthetic Natural Gas and Ammonia [Slides]

Presentation of Volume 2: This report establishes performance and cost data for coal fueled plants producing synthetic natural gas and ammonia. The plants are based on a dry-feed entrained-flow gasifier and include cases using bituminous, sub-bituminous, and lignite coals. All configurations were studied with and without carbon sequestration. The analyses were performed on a consistent technical and economic basis that accurately reflects current market conditions for plants starting operation in 2012. This is believed to provide the most comprehensive set of cost and performance data available in the public literature to date. The cost and performance data were compiled from published reports, information obtained from vendor quotes and users of the technology, and data from designing and building projects.

01 COAL, LIGNITE, AND PEAT↗

Solar dynamic power system development for Space Station Freedom

The development of a solar dynamic electric power generation system as part of the Space Station Freedom Program is documented. The solar dynamic power system includes a solar concentrator, which collects sunlight; a receiver, which accepts and stores the concentrated solar energy and transfers this energy to a gas; a Brayton turbine, alternator, and compressor unit, which generates electric power; and a radiator, which rejects waste heat. Solar dynamic systems have greater efficiency and lower maintenance costs than photovoltaic systems and are being considered for future growth of Space Station Freedom. Solar dynamic development managed by the NASA Lewis Research Center from 1986 to Feb. 1991 is covered. It summarizes technology and hardware development, describes 'lessons learned', and, through an extensive bibliography, serves as a source list of documents that provide details of the design and analytic results achieved. It was prepared by the staff of the Solar Dynamic Power System Branch at the NASA Lewis Research Center in Cleveland, Ohio. The report includes results from the prime contractor as well as from in-house efforts, university grants, and other contracts. Also included are the writers' opinions on the best way to proceed technically and programmatically with solar dynamic efforts in the future, on the basis of their experiences in this program.

Source record↗

NASA-UVa Light Aerospace Alloy and Structures Technology Program: Aluminum-Based Materials for High Speed Aircraft

This report is concerned with 'Aluminum-Based Materials for High Speed Aircraft' which was initiated to identify the technology needs associated with advanced, low-cost aluminum base materials for use as primary structural materials. Using a reference baseline aircraft, these materials concept will be further developed and evaluated both technically and economically to determine the most attractive combinations of designs, materials, and manufacturing techniques for major structural sections of an HSCT. Once this has been accomplished, the baseline aircraft will be resized, if applicable, and performance objectives and economic evaluations made to determine aircraft operating costs. The two primary objectives of this study are: (1) to identify the most promising aluminum-based materials with respect to major structural use on the HSCT and to further develop those materials, and (2) to assess these materials through detailed trade and evaluation studies with respect to their structural efficiency on the HSCT.

Starke, E. A., Jr.↗

Ares I-X Flight Data Evaluation: Executive Overview

NASA's Constellation Program (CxP) successfully launched the Ares I-X flight test vehicle on October 28, 2009. The Ares I-X flight was a developmental flight test to demonstrate that this very large, long, and slender vehicle could be controlled successfully. The flight offered a unique opportunity for early engineering data to influence the design and development of the Ares I crew launch vehicle. As the primary customer for flight data from the Ares I-X mission, the Ares Projects Office (APO) established a set of 33 flight evaluation tasks to correlate flight results with prospective design assumptions and models. The flight evaluation tasks used Ares I-X data to partially validate tools and methodologies in technical disciplines that will ultimately influence the design and development of Ares I and future launch vehicles. Included within these tasks were direct comparisons of flight data with preflight predictions and post-flight assessments utilizing models and processes being applied to design and develop Ares I. The benefits of early development flight testing were made evident by results from these flight evaluation tasks. This overview provides summary information from assessment of the Ares I-X flight test data and represents a small subset of the detailed technical results. The Ares Projects Office published a 1,600-plus-page detailed technical report that documents the full set of results. This detailed report is subject to the International Traffic in Arms Regulations (ITAR) and is available in the Ares Projects Office archives files.

Huebner, Lawrence D.↗

Final Technical Report: The Incubation of Next-Generation Radar Technologies to Lower the Cost of Wind Energy

The National Wind Institute (NWI) at Texas Tech University (TTU) has had an impressive and well documented 46-year history of wind related research activities (http://www.depts.ttu.edu/nwi/). In 2011 with funding from the United States Department of Energy (DOE), an NWI team applied radar technologies and techniques to document the complex flows occurring across a wind plant. The resulting efforts yielded measurements that exceeded the capabilities of commercial lidar technologies with respect to maximum range, range resolution and scan speed. The NWI team was also the first to apply dual-Doppler synthesis and objective analysis techniques to resolve the full horizontal wind field (i.e. not just the line-of-sight wind speeds) to successfully define turbine inflow and wake flows across large segments of wind plants. While these successes advanced wind energy interests, the existing research radar platforms were designed to serve a diversity of meteorological applications, not specifically wind energy. Because of this broader focus and the design choices made during their development, the existing radars experienced technical limitations that inhibited their commercial viability and wide spread adoption. This DOE project enabled the development of a new radar prototype specifically designed for the purpose of documenting wind farm complex flows. Relative to other “off the shelf” radar technologies, the specialized transmitter and receiver chains were specifically designed to enhance data availability in non-precipitating atmospheres. The new radar prototype was integrated at TTU using components from various suppliers across the world, and installed at the Reese Technology Center in May 2016. Following installation, functionality and performance testing were completed, and subsequent comparative analysis indicated that the new prototype greatly enhances data availability by a factor of 3.5-50 in almost all atmospheric conditions. The new prototype also provided enhanced signal quality in clear air (i.e. non-precipitating) environments, mitigated atmospheric attenuation, and extended the useful range of data collection to beyond 30km in cooperative atmospheric conditions. Additionally, the new DOE-X prototype appears to benefit from Bragg scattering when the thermal stratification of the atmosphere is strong (i.e. nocturnal hours). This result was not possible in any capacity with the previous technology. Combined, these developments represent the achievement of all project objectives, advance the Technical Readiness Level (TRL) to a level of 7, and open the door for more widespread adoption and usage in the wind energy sector. At the same time, radar induced artifacts from multi-trip echoes and ground targets increased with the new technology, and these required additional attention for some applications. Commercialization activity accelerated in parallel with the DOE funded project, as SmartWind Technologies, L.L.C., was contracted to provide two new radar systems to DONG Energy to monitor the Westermost Rough wind plant off the east coast of the United Kingdom. These new early stage commercial radars systems were closely related to the DOE prototype, but maintain more robust ancillary support systems. The radars were installed during the summer of 2016, and have been operational since that time. Additionally, commercially funded advancements have since been made in processing sophistication to mitigate the previously identified radar artifacts. TTU and SmartWind Technologies stand ready to provide public and private partners focused on wind plant optimization with this new capability. Ancillary interests have also been identified as the initial deployments of the technology have shown the ability to identify and track avian and drone activity, opening up multi-purpose operational opportunities.

17 WIND ENERGY↗

Manufacture of High Performance Cryogenic Pressure Vessels Final Report CRADA No. TC02129

This was a collaborative effort between Lawrence Livermore National Security, LLC as manager and operator of Lawrence Livermore National Laboratory (LLNL) and Structural Composites Industries, LLC (SCI), to develop optimized and inexpensive cryogenic pressure vessels for hydrogen storage. The technical objective of this CRADA was to transfer the cryogenic pressure vessel technology to the private sector, providing a direct path to commercialization. LLNL would accomplish this by working with SCI in designing, manufacturing and testing cryogenic pressure vessels that will meet all specifications for future hydrogen vehicles. The planned joint work included tool development for improved designs, vessel analysis, prototype manufacture and testing, and development of techniques for series production.

42 ENGINEERING↗

Tardigrade (NA-22 Quarterly Report)

Tardigrade is an effort to create tunable thermal expansion materials for use in a ruggedized lens housing. This requires new computational algorithms to model and predict thermal performance of meta-materials composed of multiple structured base materials and void-space, along with matching and developing 3D print technology to demonstrate the housing. The project is 24 months into the 36-month plan. We are continuing effort on 3 main technical thrusts: material design algorithm development (transitioning into full 3D design), multi-material additive manufacturing process exploration, and sensor/optics design and engineering. In the last quarter, we have focused on developing the code for 3D Topology Optimization, building data sets for 2D autoencoder training, and finishing lens housing engineering for the microbolometer based test sensor. We are exploring 2 potential multi-material AM technologies, a polymer-based technique in development at LLNL and a metal SLS system produced by Aconity, called the AeroSint deposition head.

36 MATERIALS SCIENCE↗