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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 631 records · Page 35

Controlling phonon lifetimes via sublattice disordering in AgBiSe 2

Understanding and controlling microscopic heat transfer mechanisms in solids is critical to material design in numerous technological applications. Yet, the current understanding of thermal transport in semiconductors and insulators is limited by the difficulty in directly measuring individual phonon lifetimes and mean free paths, and studying their dependence on the microscopic state of the material. Here in this paper, we report our measurements of microscopic phonon scattering rates in AgBiSe 2 , which exhibits a controllable, reversible change directly linked to microstructure evolution near a reversible structural phase transition, that directly impacts the thermal conductivity. We demonstrate a steplike doubling of phonon scattering rates resultant from the cation disordering at the structural transition. To rationalize the neutron scattering data, we leverage a stepwise approach to account for alterations to the thermal conductivity that are imparted by distinct scattering mechanisms. These results highlight the potential of tunable microstructures housed in a stable crystal matrix to provide a practical route to tailor phonon scattering to optimize thermal transport properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Enhancing Least-Squares Finite Element Methods Through a Quantity-of-Interest

Here, we introduce an approach that augments least-squares finite element formulations with user-specified quantities-of-interest. The method incorporates the quantity-of-interest into the least-squares functional and inherits the global approximation properties of the standard formulation as well as increased resolution of the quantity-of-interest. We establish theoretical properties such as optimality and enhanced convergence under a set of general assumptions. Central to the approach is that it offers an element-level estimate of the error in the quantity-of-interest. As a result, we introduce an adaptive approach that yields efficient, adaptively refined approximations. Several numerical experiments for a range of situations are presented to support the theory and highlight the effectiveness of our methodology. Notably, the results show that the new approach is effective at improving the accuracy per total computational cost.

97 MATHEMATICS AND COMPUTING↗

The influence of fire aerosols on surface climate and gross primary production in the Energy Exascale Earth System Model (E3SM)

Fire-emitted aerosols play an important role in influencing Earth’s climate, directly by scattering and absorbing radiation and indirectly by influencing cloud microphysics. The quantification of fire-aerosol interactions, however, remains challenging and subject to uncertainties in emissions, plume parameterizations, and aerosol properties. Here we optimized fire-associated aerosol emissions in the Energy Exascale Earth System Model (E3SM) using the Global Fire Emissions Database (GFED) and AERONET aerosol optical depth (AOD) observations during 1997-2016. Furthermore, we distributed fire emissions vertically using smoke plume heights from Multi-angle Imaging SpectroRadiometer (MISR) satellite observations. From the optimization, we estimate that global fires emit 45.5 Tg y -1 of primary particulate organic matter and 3.9 Tg y -1 of black carbon. We then performed two climate simulations with and without the optimized fire emissions. We find that fire aerosols significantly increase global AOD by 14 ± 7% and contribute to a reduction in net shortwave radiation at the surface (-2.3 ± 0.5 W m -2 ). Together, fire-induced direct and indirect aerosol effects cause annual mean global land surface air temperature to decrease by 0.17 ± 0.15°C, relative humidity to increase by 0.4 ± 0.3%, and diffuse light fraction to increase by 0.5 ± 0.3%. In response, GPP declines by 2.8 Pg C y -1 , as a result of large positive drivers (decreases in temperature and increases in humidity and diffuse light) nearly cancelling out large negative drivers (decreases shortwave radiation and soil moisture). Our analysis highlights the importance of fire aerosols in modifying surface climate and photosynthesis across the tropics.

54 ENVIRONMENTAL SCIENCES↗

Three-dimensional reconstruction of THz near-fields from a LiNbO3 optical rectification source

Terahertz (THz) generation by optical rectification in LiNbO3 (LN) is a widely used technique for generating intense THz radiation. The spatiotemporal characterization of THz pulses from these sources is currently limited to far-field methods. While simulations of tilted pulse front THz generation have been published, little work has been done to measure the near-field properties of the THz source. A better understanding of the THz near-field properties will improve optimization of THz generation efficiency, transport, and coupling. We demonstrate a technique for quantitative spatiotemporal characterization of single-cycle strong-field THz pulses with 2-D near-field electro-optic imaging. We have reconstructed the full temporal 3D THz near-field and shown how the phase front can be tailored by controlling the incident pump pulse.

Gabriel, Annika↗

Reservoir Stimulation Optimization with Operational Monitoring for Creation of EGS

EGS field projects have not sustained production at rates greater than ½ of what is needed for economic viability. The primary limitation that makes commercial EGS infeasible is our current inability to cost-effectively create high-permeability reservoirs from impermeable, igneous rock within the 3,000-10,000 ft depth range. Our goal is to develop a novel fracturing fluid technology that maximizes reservoir permeability while reducing stimulation cost and environmental impact. Laboratory equipment development to advance laboratory characterization/monitoring is also a priority of this project to study and optimize the physicochemical properties of these fracturing fluids in a range of reservoir conditions. Barrier G is the primarily intended GTO barrier to be addressed as well as support addressing barriers D, E and I.

15 GEOTHERMAL ENERGY↗

Reservoir Stimulation Optimization with Operational Monitoring for Creation of EGS

EGS field projects have not sustained production at rates greater than ½ of what is needed for economic viability. The primary limitation that makes commercial EGS infeasible is our current inability to cost-effectively create high-permeability reservoirs from impermeable, igneous rock within the 3,000-10,000 ft depth range. Our goal is to develop a novel fracturing fluid technology that maximizes reservoir permeability while reducing stimulation cost and environmental impact. Laboratory equipment development to advance laboratory characterization/monitoring is also a priority of this project to study and optimize the physicochemical properties of these fracturing fluids in a range of reservoir conditions. Barrier G is the primarily intended GTO barrier to be addressed as well as support addressing barriers D, E and I.

15 GEOTHERMAL ENERGY↗

Nanoindentation’s imprint on an advanced society: Toward application conditions at the extremes

Abstract As society strives for a more sustainable future, key technologies depend on advanced materials development. Nanoindentation enables highly localized nanoscale measurement of mechanical properties, crucial for optimizing the performance of functional materials. Coupled with chemical charging, variable temperatures, or high deformation speeds, it offers insights into pressing materials science challenges necessary for sustainable energy transitions. This article explores the role of nanoindentation in advancing vital next-generation technologies. Graphical abstract

36 MATERIALS SCIENCE↗

Baseline LAW Glass Formulation Testing

The major objective of the baseline glass formulation work was to develop and select glass formulations that are compliant with contractual and processing requirements for each of the LAW waste streams. Other objectives of the work included preparation and characterization of glasses with respect to the properties of interest, optimization of sulfate loading in the glasses, evaluation of ability to achieve waste loading limits, testing to demonstrate compatibility of glass melts with melter materials of construction, development of glass formulations to support ILAW qualification activities, and identification of glass formulation issues with respect to contract specifications and processing requirements.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Semiconductor Nanostructures By Scientific Design

The goals and objectives of the present proposal are very much aligned with those of the previous award cycle. In the last three years we investigated semiconducting nanoparticles, nanowires and nanocomposites to understand and optimize their optical properties for solar applications and their heat transport properties for thermoelectric applications. We focused on understanding the role of surfaces and interfaces; our study included the investigation of surfactants, in particular of the role of van der Waals forces in binding surfactants to specific substrates. In addition to addressing specific nanoscience and materials science problems, we developed techniques and codes of general applicability. The investigations carried out in the past three years have resulted in 10 published papers in peer reviewed journals (including NL, ACS Nano and PRL) and in 3 papers submitted for publication in 2012 (now appeared).

36 MATERIALS SCIENCE↗

Development of ODS FeCrAl alloys for accident-tolerant fuel cladding

FeCrAl alloys are prime candidates for accident-tolerant fuel cladding due to their excellent oxidation resistance up to 1400 C and good mechanical properties at intermediate temperature. Former commercial oxide dispersion strengthened (ODS) FeCrAl alloys such as PM2000 exhibit significantly better tensile strength than wrought FeCrAl alloys, which would alloy for the fabrication of a very thin (~250 m) ODS FeCrAl cladding and limit the neutronic penalty from the replacement of Zr-based alloys by Fe-based alloys. Several Fe-12-Cr-5Al ODS alloys where therefore fabricated by ball milling FeCrAl powders with Y2O3 and additional oxides such as TiO 2 or ZrO 2 . The new Fe-12Cr-5Al ODS alloys showed excellent tensile strength up to 800 C but limited ductility. Good oxidation resistance in steam at 1200 and 1400 C was observed except for one ODS FeCrAl alloy containing Ti. Rolling trials were conducted at 300, 600 C and 800 C to simulate the fabrication of thin tube cladding and a plate thickness of ~0.6mm was reached before the formation of multiple edge cracks. Hardness measurements at different stages of the rolling process, before and after annealing for 1h at 1000 C, showed that a thinner plate thickness could likely be achieved by using a multi-step approach combining warm rolling and high temperature annealing. Finally, new Fe-10-12Cr-5.5-6Al-Z gas atomized powders have been purchased to fabricate the second generation of low-Cr ODS FeCrAl alloys. The main goals are to assess the effect of O, C, N and Zr contents on the ODS FeCrAl microstructure and mechanical properties, and to optimize the fabrication process to improve the ductility of the 2nd gen ODS FeCrAl while maintaining good mechanical strength and oxidation resistance.

36 MATERIALS SCIENCE↗

A Microalgae-Based Platform for the Beneficial Re-use of Carbon Dioxide Emissions from Power Plants

This project sought to address the technical and economic barriers to carbon dioxide capture and utilization using microalgae. Operating data were collected in 2016 and 2017 during cultivation of Scenedesmus acutus at Duke Energy’s East Bend Station – a coal-fired power plant located in northern Kentucky – using flue gas as the CO 2 source. Algae were grown in a 1200 L “cyclic flow” photobioreactor (PBR) designed by the University of Kentucky. A key finding was that the harvested algae contained only very low concentrations of heavy metals (As, Cd, Hg, Se), consistent with heavy metals incorporation from the supplied nutrients. This indicates that algal biomass produced from coal-derived flue gas would be suitable for a variety of applications, including the production of bioplastics, use as fertilizer, etc. A lifecycle assessment showed that the UK-designed PBR employed in this work qualifies as a net CO 2 capture technology. Indeed, over a 30-year period, net CO 2 capture would equate to 43% of the targeted amount, i.e., the amount captured from the supplied flue gas. A techno-economic analysis indicated that the minimum production cost of Scenedesmus acutus biomass in the US is in the order of 875 USD/ton, excluding the cost of capital. While this figure is not too dissimilar to values reported for open raceway ponds in similar scenarios, it emphasizes that for current cultivation technology any pathway to economic viability will require applications for which algal boimass can be sold at prices in excess of 1,000 USD/ton. Currently, such applications represent relatively small markets, such as pigments (e.g., astaxanthin) and nutraceuticals (ω-3 unsaturated fatty acids), as well as nutritional supplements (whole algae) for human consumption and for use in pet food. Consequently, the commercialization of large-scale algae-based CO 2 capture and utilization will require the development of new technologies to reduce the cost of algae production and/or the development of new, high-value applications for algal biomass. One of the more promising applications for algal biomass is in the production of bioplastics. In this work, the potential for the algae grown in the East Bend PBR for the production of bioplastic with adequate mechanical properties was clearly shown. Positive features of the produced biomass included a high protein content and a composition that was generally more homogeneous than biomass grown in open ponds (in which many species may be present). The best candidate for further review, after incorporation into ethylene-vinyl acetate, was a lipid and sugar extracted material, which showed the highest extension values with comparable load values to other UK-derived samples. It also demonstrated extension benefits against the Algix Bloom product (currently offered commercially), even though it contained agglomerates which generally exert a negative effect on mechanical properties. This leads to speculation that with enhanced milling that exists on the commercial scale, the sugar and fat extracted product may be even more competitive. This, in turn, points to the need for additional work in order to assess the properties of such optimized algae-based plastics and the price point they can command.

09 BIOMASS FUELS↗

Fundamental Studies of Irradiation-Induced Modifications in Microstructural Evolution and Mechanical Properties of Advanced Alloys

This final technical report summarizes the research performed during October 2014 and December 2017, with a focus on investigating the radiation-induced microstructural and mechanical property modifications in optimized advanced alloys for sodium-cooled fast reactor (SFR) structural applications. To accomplish these objectives, the radiation responses of several different advanced alloys, including austenitic steel Alloy 709 (A709) and 316H, and ferritic/ martensitic Fe–9Cr steels T91 and G92, were investigated using a combination of microstructure characterizations and nanoindentation measurements. Different types of irradiation, including ex situ bulk ion irradiation and in situ transmission electron microscopy (TEM) ion irradiation, were employed in this study. Radiation-induced dislocations, precipitates, and voids were characterized by TEM. Scanning transmission electron microscopy with energy dispersive X-ray spectroscopy (STEM-EDS) and/or atom probe tomography (APT) were used to study radiation-induced segregation and precipitation. Nanoindentation was used for hardness measurements to study irradiation hardening. Austenitic A709 and 316H was bulk-irradiated by 3.5 MeV Fe ++ ions to up to 150 peak dpa at 400, 500, and 600°. Compared to neutron-irradiated stainless steel (SS) 316, the Frank loop density of ion-irradiated A709 shows similar dose dependence at 400°, but very different temperature dependence. Due to the noticeable difference in the initial microstructure of A709 and 316H, no systematic comparison on the Frank loops in A709 vs 316H was made. It would be helpful that future ion irradiation study on 316 stainless steel could be conducted to directly compare the temperature dependence of Frank loop density in ion-irradiated 316 SS with that in neutron-irradiated 316 SS. In addition, future neutron irradiation on A709 at 400–600° at relative high dose (≥10 dpa) can be carried out to compare with ion-irradiated A709. The radiation-induced segregation (RIS) of Ni and Si was observed in both A709 and 316H in all irradiated conditions and was found at various sinks: line dislocations, dislocation loops, void surfaces, carbide-matrix interfaces, etc. Radiation also induced the formation of Ni,Si-rich precipitates. As suggested in a previous study on neutron-irradiated 316 stainless steel, one possible consequence of the significant RIS of Si is that the enrichment at defect sinks depletes the silicon in the matrix, which can lead to enhanced void nucleation rate. The enrichment of Ni and Si is accompanied by the depletion of Cr at defect sinks, which could also affect the corrosion resistance. Radiation-induced change in the orientation relationship of pre-existing MX precipitates was observed at 600°. It is believed that this change is associated with the network dislocations formed under irradiation. The underlying mechanism is still not well understood. This change could be a positive indication that the MX precipitates can survive high density network dislocations. It would be helpful if neutron irradiation at similar dose conditions could be carried out to verify that this effect is not unique for ion irradiation. Intragranular Cr-rich carbides with a core-shell structure, i.e. Cr-rich carbide core and Ni,Si-rich shell was found at 500° and 600° in the highest dose (150 peak dpa) specimens. Coarse voids (30 nm in diameter) were only commonly found at 500° in the 50 and 150 peak dpa specimens in regions less than 750 nm in depth. The highest swelling for A709 irradiated to 50 and 150 peak dpa at 500° is about 0.44% and 0.37%, respectively. Due to the choice of 100 degree temperature intervals, this study did not attempt to precisely identify peak void swelling conditions, merely the range of irradiation temperatures where this could be a concern. It is known high-dose ion irradiation can significantly suppress void nucleation. Future neutron irradiation in the 500–600° range (without considering the temperature shift) is needed to determine the onset of accelerated void swelling (possibly at lower dose).

36 MATERIALS SCIENCE↗

Conceptual Silicon Beta Cell Design

Silicon detectors have the potential to significantly improve the sensitivity limits for radioxenon detection. While silicon has beneficial attributes like improved energy resolution and memory effect, the sensitivity improvements will not occur without a properly designed beta cell that utilizes silicon detectors. This report details the key parameters that have been incorporated into the design of a silicon beta cell. Parameters that have the potential to change as a prototype silicon beta cell is developed and during the future commercialization process are also discussed. The design of the silicon beta cell has focused primarily on simulations and analytical models to optimize the mechanical properties. Additionally, a team of experts provided guidance and potential alternatives for the silicon detectors and electronics fabrication. A conceptual design for a silicon beta cell was completed, with an emphasis on the modularity of the system. The modularity allows for any potential changes that may be of interest during the prototyping phase or future spiral development to be implemented with minimal impact on the complete system. The impact of the silicon based beta cell is discussed in the conclusions, along with potential next steps. Mechanical design drawings for the beta cell could be used to manufacture a prototype beta cell and are available in an appendix document.

36 MATERIALS SCIENCE↗

Random Laser Physical Unclonable Function

We report on the fabrication and characterization of nanocrystalline ZnO films for use as a random laser physical unclonable function (PUF). Correlation between processing conditions and film microstructure will be made to optimize the lasing properties and random response. We will specifically examine the repeatability and security of PUFs demonstrated in this novel system. This demonstration has promise to impact many of Sandia's core missions including counterfeit detection.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

LAW Glass Formulation to Support Melter Runs with Simulants

The major objective of this work was to prepare and characterize glass formulations in order to develop and select formulations that are compliant with contractual and processing requirements to support melter tests with each of the LAW Sub-Envelopes. Glasses that cover composition ranges of interest were prepared and characterized to ensure that selected glass compositions can tolerate expected composition variations resulting from process errors without adversely affecting processing characteristics or product quality. Glass compositions that are expected to result during transitions from one waste stream to another were also prepared and characterized. Other objectives of the work included preparation and characterization of glasses with respect to the properties of interest, optimization of sulfate loading in the glasses, evaluation of ability to achieve waste loading limits, testing to demonstrate compatibility of glass melts with melter materials of construction, and identification of glass formulation issues with respect to contract specifications and processing requirements.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

In-Silico Design of Next Generation Cellulose-Derived Packaging Materials (CRADA Final Report)

Developing sustainable solutions for single-use packaging is an important objective to combat the environmental crisis of plastics pollution. Most embodiments of cellulose-based packaging materials, including CellophaneTM, are completely biodegradable in both terrestrial and marine environments. However, petroleum-derived alternatives offer some performance advantages for metrics such as moisture barriers and mechanical properties. This project leverages molecular dynamics simulation to investigate how molecular modifications to cellulose-based polymer assemblies impact their material properties. An important performance criterion for the modified materials was to retain biodegradability; thus, modifications by naturally occurring, biodegradable additives were the focus of this study. Specifically, we developed models with xylan and lignin of varying monomeric compositions into the cellulose matrix. The mechanical properties were investigated by performing stress-strain simulations, and the water barrier and hydrophobicity were investigated by simulating the water contact angle. Our findings indicate that the incorporation of xylan into the cellulose matrix tends to increase the mechanical properties with an optimal loading of ~27 wt%. We also predict that orienting the nanoscale directionality of the xylan chains such that they are perpendicular to the cellulose fibrils will dramatically increase mechanical strength. In contrast, the incorporation of lignin tends to weaken the composite at all loadings investigated. Simulations of water contact angle predicted that coating polymers on the surface of the cellulose assembly creates a more hydrophobic surface than incorporating them throughout the matrix. Of the coatings investigated, lignin resulted in the most hydrophobic surface, followed by pectin and keratin, which both imparted modest increases in hydrophobicity. Future experimental work done by Futamura will focus on designing material prototypes to capitalize on the predictions of performance enhancement obtained from molecular modeling. While substantial progress was made by the simulations performed in this project, there still exists a vast parameter space that we were unable to investigate, including branching, functional group decoration, and degree of polymerization of polymer additives. However, the methods developed in this initial investigation will facilitate more rapid evaluation of the impact of molecular characteristics on the performance of biopolymer composite materials and thereby accelerate future materials discovery efforts in this area.

36 MATERIALS SCIENCE↗

Characterization and Damping Control of Mechanical Connections to Improve Performance of Horn Stripline

Magnetic focusing horns are critical components for creating a stable beam of neutrinos for neutrino facilities, such as the Long Baseline Neutrino Facility (LBNF) and the Neutrinos and Main Injector (NuMI) beam lines at Fermilab. The pulsed magnetic horns are powered by high current electricity through long striplines, which must survive in a harsh radiation environment for the operational life of the component. Each stripline assembly consists of four layers of Al 6101-T6. As an electro-mechanical system, the stripline layers are bolted together with ceramic isolators for electrical insulation and to facilitate passive cooling and mechanical stability. The striplines experience vibrational force in addition to clamping force, repetitive thermal and electro-magnetic loading. The holes of stripline plates for ceramic joints represent one of the weak links for potential failure. Damping can be achieved by adding damp material to the joint. By characterizing behavior of the joint and optimizing their damping properties through FEA and EMA, the stripline performance and longevity can be improved. Appropriate damp materials are the key.

Liu, Zunping [Fermilab]↗

Study of the Scintillating Properties of Materials Based on Self- Assembling Quantum Dots Embedded into a Semiconductor Bulk

The goal of the project is to investigate scintillating properties of materials based on self-assembled InAs QDs embedded into GaAs bulk. According to theoretical predictions, such materials can have scintillating properties and low self-absorption. Compared to scintillators based on inorganic scintillating crystals, QD-based scintillators could have significantly higher light yield and shorter emission times. We intend to check the theoretical predictions experimentally, measure scintillation parameters and their dependence on the QD-based materials and learn how the properties could be optimized for practical applications.

36 MATERIALS SCIENCE↗