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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Determination of neutron irradiation temperatures of SiC using electrical resistivity method

The irradiation temperature of silicon carbide (SiC) was determined post-irradiation by examination of the recovery of the electrical resistivity due to thermal annealing in a rapid heating/cooling optical furnace. High-purity, high-resistivity grade SiC is routinely used as a passive temperature monitor in neutron irradiation studies at the High Flux Isotope Reactor (HFIR), and this paper presents an alternative automated technique for determination of the irradiation temperature the SiC experienced. Neutron collisions with the atoms results in displaced lattice atoms (interstitials) that act as electron donors yielding a significant decrease in electrical resistivity. The irradiation defects become thermodynamically unstable and start to recombine, when annealed above the irradiation temperature, resulting in a recovery of the electrical resistivity. The resistivity is measured at a fixed elevated temperature above ambient, which is below the target irradiation temperature. When the resistivity is plotted as a function of annealing temperatures, a clear increase is observed due to the recovery of irradiation defects. We have demonstrated that this electrical resistivity measurement of SiC is effective to determine irradiation temperature of SiC. In conclusion, energy levels of various defects in SiC were calculated from Arrhenius plots of electrical conductivity versus inverse temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Exploring microstructures and anisotropies of serpentinites

Serpentine minerals have received a lot of attention because of their unique crystal structures, their wide occurrence in orogenic belts and their potential role in contributing seismic anisotropy in subducting slabs. Several studies have investigated crystal preferred orientation (CPO) in high temperature antigorite serpentinites from Japan, the Alps, Spain, Cuba and Tibet, documenting significant crystal alignment. However, only a limited number of lower grade serpentines have been explored to date. Mainly because of submicroscopic microstructural heterogeneities CPO cannot be measured with conventional methods such as optical microscopy and EBSD. In this study 15 serpentinites from different tectonic settings in California, the Central Alps and Northern Spain have been investigated, mainly with high energy synchrotron X-ray diffraction, to quantify bulk crystal alignment. We find that CPO is strong on sheared surfaces of fractured blocks and secondary veins but the bulk of most serpentinite samples, except high-grade recrystallized antigorite serpentinite, show only weak crystal alignment. Correspondingly calculated seismic anisotropy based on CPO is not very significant. This is supported by very heterogeneous microstructures as documented with SEM and TEM analyses.

58 GEOSCIENCES↗
DOE OSTI2021

Low-temperature and effective ex situ group V doping for efficient polycrystalline CdSeTe solar cells

CdTe solar cell technology is one of the lowest-cost methods of generating electricity in the solar industry, benefiting from fast CdTe absorber deposition, CdCl 2 treatment and Cu doping. However, Cu doping has low photovoltage and issues with instability. Doping group V elements into CdTe is therefore a promising route to address these challenges. Although high-temperature in situ group V doped CdSeTe devices have demonstrated efficiencies exceeding 20%, they face obstacles including post-deposition doping activation processes, short carrier lifetimes and low activation ratios. Here, we demonstrate low-temperature and effective ex situ group V doping for CdSeTe solar cells using group V chlorides. For AsCl 3 doped CdSeTe solar cells, the dopant activation ratio can be 5.88%, hole densities reach >2 × 10 15 cm -3 and carrier lifetime is longer than 20 ns. Thus, ex situ As doped CdSeTe solar cells show open-circuit voltages ~863 mV, compared to the highest open-circuit voltage of 852 mV for Cu doped CdSeTe solar cells.

14 SOLAR ENERGY↗
DOE OSTI2022

High density UO2 and high thermal conductivity UO2 composites by spark plasma sintering (SPS)

Embodiments of the invention are directed to a method for production of a nuclear fuel pellet by spark plasma sintering (SPS), wherein a fuel pellet with more than 80% TD or more than 90% TD is formed. The SPS can be performed with the imposition of a controlled uniaxial pressure applied at the maximum temperature of the processing to achieve a very high density, in excess of 95% TD, at temperatures of 850 to 1600° C. The formation of a fuel pellet can be carried out in one hour or less. In an embodiment of the invention, a nuclear fuel pellet comprises UO 2 and a highly thermally conductive material, such as SiC or diamond.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

CASM — A software package for first-principles based study of multicomponent crystalline solids

CASM is a software package that enables first-principles based studies of crystalline materials. It has been designed to treat coupled chemical, mechanical, vibrational, and magnetic degrees of freedom to determine ground state and finite temperature properties of crystals. The symmetry of the underlying parent crystal structure is used to enumerate perturbations of the parent crystal structure and generate derivative structures which can be input to first-principles calculations in order to explore the ground state energy landscape. CASM algorithmically constructs cluster expansions that fully couple discrete and continuous degrees of freedom, and generates highly efficient code to evaluate the cluster expansion basis functions. Widely used machine learning methods are integrated for fitting expansion coefficients to first-principle calculations. The fully parameterized cluster expansions can be combined with (kinetic) Monte Carlo methods to calculate finite temperature thermodynamic and kinetic properties. CASM Alloy Manager identifies distinct parent crystal structures in an alloy system, creating individual projects for each, and integrating the results. The integrated infrastructure facilitates the linkage between first-principles statistical mechanics predictions with higher length scale computational methods, such as phase field simulations. In conclusion, CASM projects are designed to be easy to share in repositories, to re-use, and to extend to include additional chemical species or types of degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Isolating p- and n-Doped Fingers With Intrinsic Poly-Si in Passivated Interdigitated Back Contact Silicon Solar Cells

Polycrystalline silicon on silicon oxide (poly-Si/SiO x ) passivating contacts enable ultra high efficiency interdigitated back contact silicon solar cells. To prevent shunt between n- and p-type doped fingers, an insulating region is required between them. We evaluate the use of intrinsic poly Si for this isolation region. Interdigitated fingers were formed by plasma deposition of doped hydrogenated amorphous silicon through mechanically aligned shadow masks, on top of a full-area intrinsic amorphous silicon layer. High temperature annealing then crystallized the a-Si:H to poly Si and drove in the dopants. Two mechanisms were identified which cause contamination of the intrinsic poly Si gap during processing. During deposition of doped fingers, we show using secondary ion mass spectrometry and conductivity measurements that the intrinsic gap becomes contaminated by doped a-Si:H tails several nanometers thick to concentrations of ~10 20 cm -3 . Another source of contamination occurs during high-temperature annealing, where dopants desorb from doped regions and readsorb onto intrinsic a Si:H. Both pathways reduce the resistivity of the intrinsic gap from ~10 5 Ω·cm to ~10 -1 Ω·cm. We show that plasma etching of the a-Si:H surface before crystallizing with a capping layer can eliminate the contamination of the intrinsic poly-Si, maintaining a resistivity of ~10 5 Ω·cm. Lastly, this demonstrates masked plasma deposition as a dopant patterning method for Si solar cells.

14 SOLAR ENERGY↗
DOE OSTI2021

Impact of selenium addition to the cadmium-zinc-telluride matrix for producing high energy resolution X-and gamma-ray detectors

Abstract Both material quality and detector performance have been steadily improving over the past few years for the leading room temperature radiation detector material cadmium-zinc-telluride (CdZnTe). However, although tremendous progress being made, CdZnTe still suffers from high concentrations of performance-limiting defects, such as Te inclusions, networks of sub-grain boundaries and compositional inhomogeneity due to the higher segregation coefficient of Zn. Adding as low as 2% (atomic) Se into CdZnTe matrix was found to successfully mitigate many performance-limiting defects and provide improved compositional homogeneity. Here we report record-high performance of Virtual Frisch Grid (VFG) detector fabricated from as-grown Cd 0.9 Zn 0.1 Te 0.98 Se 0.02 ingot grown by the Traveling Heater Method (THM). Benefiting from superior material quality, we achieved superb energy resolution of 0.77% at 662 keV (as-measured without charge-loss correction algorithms) registered at room temperature. The absence of residual thermal stress in the detector was revealed from white beam X-ray topographic images, which was also confirmed by Infra-Red (IR) transmission imaging under cross polarizers. Furthermore, neither sub-grain boundaries nor their networks were observed from the X-ray topographic image. However, large concentrations of extrinsic impurities were revealed in as-grown materials, suggesting a high likelihood for further reduction in the energy resolution after improved purification of the starting material.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Stoichiometric Control and Optical Properties of BaTiO 3 Thin Films Grown by Hybrid MBE

BaTiO 3 is a technologically relevant material in the perovskite oxide class with above-room-temperature ferroelectricity and a very large electro-optical coefficient, making it highly suitable for emerging electronic and photonic devices. An easy, robust, straightforward, and scalable growth method is required to synthesize epitaxial BaTiO 3 thin films with sufficient control over the film's stoichiometry to achieve reproducible thin film properties. Here the growth of BaTiO 3 thin films by hybrid molecular beam epitaxy is reported. A self-regulated growth window is identified using complementary information obtained from reflection high energy electron diffraction, the intrinsic film lattice parameter, film surface morphology, and scanning transmission electron microscopy. Subsequent optical characterization of the BaTiO 3 films by spectroscopic ellipsometry revealed refractive index and extinction coefficient values closely resembling those of stoichiometric bulk BaTiO 3 crystals for films grown inside the growth window. Even in the absence of a lattice parameter change of BaTiO 3 thin films, degradation of optical properties is observed, accompanied by the appearance of a wide optical absorption peak in the IR spectrum, attributed to optical transitions involving defect states present. Therefore, the optical properties of BaTiO 3 can be utilized as a much finer and more straightforward probe to determine the stoichiometry level present in BaTiO 3 films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Sulfurization Engineering of One–Step Low–Temperature MoS 2 and WS 2 Thin Films for Memristor Device Applications

2D materials have been of considerable interest as new materials for device applications. Non-volatile resistive switching applications of MoS 2 and WS 2 have been previously demonstrated; however, these applications are dramatically limited by high temperatures and extended times needed for the large-area synthesis of 2D materials on crystalline substrates. The experimental results demonstrate a one-step sulfurization method to synthesize MoS 2 and WS 2 at 550 °C in 15 min on sapphire wafers. Furthermore, a large area transfer of the synthesized thin films to SiO 2 /Si substrates is achieved. Following this, MoS 2 and WS 2 memristors are fabricated that exhibit stable non-volatile switching and a satisfactory large on/off current ratio (10 3 –10 5 ) with good uniformity. Tuning the sulfurization parameters (temperature and metal precursor thickness) is found to be a straightforward and effective strategy to improve the performance of the memristors. Furthermore, the demonstration of large-scale MoS 2 and WS 2 memristors with a one-step low-temperature sulfurization method with simple strategy to tuning can lead to potential applications such as flexible memory and neuromorphic computing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The effect of filament peaking on electron beam weld quality

Electron beam welding uses high intensity beams that are generated by an electron emitting cathode under high vacuum conditions. The cathode, typically a ribbon or wire filament of refractory metal, must be heated to sufficiently high temperatures for electron emission to occur and must be carefully controlled to produce the desired beam current while at the same time optimizing filament lifetime. Traditional methods for doing this in commonly used triode gun assemblies consist of first finding the filament knee point in the filament current versus beam current relationship that produces the desired beam current for a given beam voltage. The filament current is then increased by some amount, typically 5–10%, per conventional wisdom to produce a peaked beam. This investigation studies and quantifies the beam and weld quality produced by underkneed and overpeaked filaments using electron beam diagnostics to measure the power density distribution of these beams. Underkneed filaments are shown to have power densities that drop off very quickly below the traditional knee, resulting in poor weld penetration. Kneed filaments do not reach the full beam intensity and also produce shallow welds. Increasing the filament current 10% above the traditional knee was shown to produce a circular Gaussian-like beam with peaked intensity optimized for welding and for filament lifetime. Further increases in the filament current that produce overpeaked beams do not significantly change the beam or weld quality and would only contribute to a reduced filament lifetime.

Electron Beam Welding↗
DOE OSTI2023

Highly Conductive Iodine and Fluorine Dual-Doped Argyrodite Solid Electrolyte for Lithium Metal Batteries

Sulfide-type argyrodite solid electrolytes (SEs) with halide doping have attracted serious interest. Although other halides such as Cl and Br have been found to enhance Li-ion transport in argyrodites, the direct synthesis of efficiently conductive Li 6 PS 5 I without postprocessing has rarely been investigated. In this work, we report the one-step synthesis of highly conductive Li 6 PS 5 I with an impressive ionic conductivity of 2.5 × 10 –4 S cm –1 at room temperature through a solvent-based method. Moreover, by introducing F – to partially replace I – , hybrid-doped argyrodites Li 6 PS 5 F x I 1–x (x = 0.25, 0.5, 0.75) have been synthesized. Li 6 PS 5 F 0.25 I 0.75 achieves the highest conductivity of 3.5 × 10 –4 S cm –1 due to the energetic preference for anion-disordering among F – /I – and S 2– , which facilitate faster Li transport as supported by density functional theory (DFT) calculations. With higher F content in argyrodites, Li 6 PS 5 F 0.75 I 0.25 displays the best electrochemical stability toward Li metal, as evidenced by long-term stable cycling in Li symmetric cells up to 1100 h. Solid-state Li metal batteries with an active cathode of Li 4 Ti 5 O 12 (LTO) display an initial specific capacity of 140 mAh g –1 and remain at 105 mAh g –1 after 200 cycles, suggesting great battery cycling performance. Furthermore, this research has developed new compositions in the argyrodite SE family which could lead to advancements in the development of solid-state Li metal batteries.

25 ENERGY STORAGE↗
DOE OSTI2026

SALSAA: a statistical approach to line shapes from an average atom

Ion-Stark line broadening is a key density diagnostic for hot dense plasmas relevant to inertial fusion and astrophysics. It is caused by interactions of a radiating ion with nearby perturbing ions, whose electric microfields lead to changes in bound-bound transition energies. Ion-Stark broadening becomes increasingly difficult to compute for complex, many-electron ions with myriad transitions. In this paper, we propose a simplified approach to ion-Stark broadening based on self-consistent ion distributions and electronic structure from an average-atom model. We find that this approach reproduces the line shape predictions of one traditional method for high-n K-shell emission lines in aluminum ions with accuracy sufficient for density diagnostics in thermal plasmas with equal ion and electron temperatures. We expect that this approach can be extended to provide a reasonable picture of ion-Stark broadening in many-electron ions, enabling rapid calculations of line profiles in complex spectra.

average-atom↗
DOE OSTI2022

Higher Harmonics in Multipactor Induced Plasma Ionization Breakdown near a Dielectric Surface

In this Letter, the novel physics of higher harmonic (HH) generation of the normal electric field near a dielectric surface is reported in multipactor induced plasma ionization breakdown, as determined by kinetic particle-in-cell simulations. The observed HH frequency is around ten times the fundamental rf driving frequency, but lower than the electron plasma frequency. A theory is constructed which indicates that stream plasma interaction-induced instability is the mechanism of HH generation in the collisional regime. The HH frequency and its corresponding growth rate of the HH oscillation amplitude from the theory are in good agreement with kinetic particle-in-cell simulations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Modified atomic layer deposition of MoS 2 thin films

As one of the most attractive transition metal dichalcogenides (TMDs), the growth of molybdenum disulfide (MoS 2 ) with industrial compatibility is of great importance. Atomic layer deposition (ALD) has been shown to be a promising method to achieve the growth of high-quality TMD materials. However, MoS 2 films deposited by ALD often are amorphous with nonideal stoichiometry and require high-temperature post-deposition annealing. Here, we introduce a modified ALD recipe using Mo(CO) 6 and H 2 S, resulting in controllable linear growth behavior, a S-to-Mo ratio of 2:1, and crystalline films at a temperature as low as 190 °C. The growth mechanisms and key factors leading to this improvement are proposed and complemented by kinetics calculations. This newly developed methodology relies on aligning the process time with the reaction kinetics of carbonyl disassociation. The MoS 2 films prepared herein were shown to be active hydrogen evolution reaction catalysts.

2D materials↗
DOE OSTI2022

The crystal structure of Fe2S at 90 GPa based on single-crystal X-ray diffraction techniques

The Fe-S system was explored in a laser-heated diamond-anvil cell at 89(2) GPa and 2380(120) K to better understand the phase stability of Fe 2 S. Upon temperature quenching, crystallites of Fe 2 S were identified, and their structure was investigated using single-crystal X-ray diffraction techniques. At these conditions, Fe 2 S adopts the C23 structure (anti-PbCl 2 , Co 2 P) with space group Pnma (Z = 4). This structure consists of columns of corner-sharing, FeS 4 tetrahedra, and columns of edge-sharing FeS 5 square pyramids linked along edges in the b direction. Sulfur is in ninefold coordination with Fe. This work marks the first high-pressure structural solution and refinement of Fe 2 S synthesized in a multigrain Fe+FeS sample at 90 GPa and 2400 K and establishes the stability of C23 Fe 2 S at these conditions. A previous powder diffraction study reports an orthorhombic Fe 2 S phase with a C37, Co 2 Si-like unit cell above 190 GPa. A C23–C37 structural transition is inferred to explain the previously observed unit-cell parameters at higher pressures and temperatures. These results highlight the utility of applying single-crystal X-ray diffraction techniques to high P-T multigrain samples to explore the structural properties of iron-rich phases in Earth and planetary cores.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Editorial: Benchmark experiments, development and needs in support of advanced reactor design

Advanced nuclear reactor designs will for the most part be a departure from low enrichment light water reactor (LWR) designs currently operated around the world. Such advanced designs include but are not limited to new TRISO-fueled high temperature gas reactors, heat-pipe cooled micro-reactors, fluoride salt cooled high-temperature reactors, molten salt reactors, lead cooled fast reactors, nuclear thermal propulsion concepts, and include LWR designs with advanced fuel and clad types. Modeling and simulation methods for advanced reactors is necessary for regulators to approve license requests. However, regulators also require that modeling approaches be validated against experimental measurements. Hence, there is a crucial need for data for advanced reactor systems that will support validation of analysis methods. To this end, this Research Topic includes eleven papers organized into topical seven categories relevant for advanced reactor design.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

High density UO 2 and high thermal conductivity UO 2 composites by spark plasma sintering (SPS)

Embodiments of the invention are directed to a method for production of a nuclear fuel pellet by spark plasma sintering (SPS), wherein a fuel pellet with more than 80% TD or more than 90% TD is formed. The SPS can be performed with the imposition of a controlled uniaxial pressure applied at the maximum temperature of the processing to achieve a very high density, in excess of 95% TD, at temperatures of 850 to 1600° C. The formation of a fuel pellet can be carried out in one hour or less. In an embodiment of the invention, a nuclear fuel pellet comprises UO 2 and a highly thermally conductive material, such as SiC or diamond.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗