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NASA NTRS1981

Oxygen impurity effects at metal/silicide interfaces - Formation of silicon oxide and suboxides in the Ni/Si system

The effect of implanted oxygen impurities on the Ni/Ni2Si interface is investigated using X-ray photoelectron spectroscopy, He-4(+) backscattering and O(d, alpha)-16 N-14 nuclear reactions. Oxygen dosages corresponding to concentrations of 1, 2, and 3 atomic percent were implanted into Ni films evaporated on Si substrates. The oxygen, nickel, and silicon core lines were monitored as a function of time during in situ growth of the Ni silicide to determine the chemical nature of the diffusion barrier which forms in the presence of oxygen impurities. Analysis of the Ni, Si, and O core levels demonstrates that the formation of SiO2 is responsible for the Ni diffusion barrier rather than Ni oxide or mixed oxides, such as Ni2SiO4. It is determined that 2.2 x 10 to the 16th O/qu cm is sufficient to prevent Ni diffusion under UHV annealing conditions.

Grunthaner, P. J.↗

DOE OSTI2021

2D Ni 0.25 Mn 0.75 O 2 : A high-performance cathode for multivalent ion batteries

Although Li-ion batteries have driven portable energy storage in recent decades, there is increasing concern about their safety, cost, and abundance of constituents. Multivalent ion batteries (MVIBs) have the potential to remedy these issues, but they are limited by the currently known MVIB cathodes, which fail to deliver unanimously favorable voltage, energy density, and diffusion kinetics. Here we used density functional theory (DFT) to model the performance of Li, Na, Mg, Ca, and Al ions when paired with 2D Ni 0.25 Mn 0.75 O 2 , a novel cathode that uses increased layer separation to improve on the kinetics of its 3D analog. Our calculations yielded maximum voltages of 3.38 V for Na and 2.7 V for Ca, outperforming 2D Na x MnO 2 and Na x NiO 2 . Diffusion barriers for Li, Na, and Ca are below 300 meV, comparable to existing battery technology and the endpoint 2D cathodes; meanwhile, Mg and Al have prohibitively high diffusion barriers, implying their incompatibility with this cathode. Lastly, density of states calculations and Bader charge analysis show that the cathode becomes conducting following ion adsorption, which is necessary for high-rate performance. 2D Ni 0.25 Mn 0.75 O 2 maintains performance seen with other 2D transition metal oxides while increasing cathode conductivity, indicating that it is a promising candidate for experimental investigation with Li, Na, and Ca ions.

25 ENERGY STORAGE↗

DOE OSTI2020

Migration energy barriers and diffusion anisotropy of point defects on tungsten surfaces

We report tungsten is one of the most promising candidates for plasma-facing materials in future fusion devices, owing to its high performance under extreme irradiation conditions. However, irradiation-induced surface morphology varies significantly, depending on the irradiation type, fluence, and flux. Therefore, it is critical to examine the dynamics of point defects on tungsten (W) surfaces to understand how irradiation affects surface morphology. In this study, we employ the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) method to search for potential migration paths of point defects on W (1 0 0), (1 1 0) and (1 1 1) surfaces. The first-principles calculations are then used to accurately determine the migration energy barriers. The obtained paths and barriers are incorporated into a kinetic Monte Carlo (KMC) model to determine trajectories and diffusivities, which are described by diffusion tensors to demonstrate their anisotropic features. Multiple diffusion mechanisms have been identified on different surfaces, with various anisotropy factors. Particularly, point defects on the W (1 1 0) surface have the highest diffusivities, with anisotropy factors independent of temperatures. In comparison, the anisotropy of the W (1 0 0) surface decreases as temperature increases, while the W (1 1 1) surface is isotropic for point defects. This study provides insights into defect transport properties on different surfaces, which are essential for understanding the early stages of irradiation-induced microstructural evolutions and surface morphology of tungsten.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Temperature dependent interfacial microstructure in HIP-bonded Al6061/Zr joints

Pressing (HIP) at 450 °C and 560 °C under 103 MPa for 90 minutes to evaluate interfacial diffusion and microstructural evolution. Sound metallurgical bonding was achieved at both temperatures, with Zr serving as an effective diffusion barrier. Microstructural analysis revealed the the formation of a (Al,Si)3Zr intermetallic layer at the Al/Zr interface, whose thickness increased from ~100 nm at 450 °C to ~2100 nm at 560 °C, consistent with temperature-driven diffusion kinetics. The thin and continuous reaction layer observed at 450 °C indicates controlled interdiffusion and minimal reaction zone growth, favorable for maintaining interface stability and ductility. At 560 °C, enhanced atomic mobility led to pronounced intermetallic development, confirming diffusion-controlled growth behavior. These results provide valuable insights for optimizing Al/Zr interface design and diffusion barrier performance in advanced structural and energy systems.

Al/Zr interface↗

NASA NTRS1989

Tribological properties of ceramic/Ti3Al-Nb sliding couples for use as candidate seal materials to 700 deg C

Tribological properties of Ti3Al-Nb intermetallic disks sliding against alumina-boria-silicate fabric were ascertained in air at temperatures from 25 to 700 C. These materials are candidates for sliding seal applications for the National AeroSpace Plane. The tests were done using a pin on disk tribometer. Sliding was unidirectional at 0.27 m/sec under a nominal contact stress of 340 kPa. Gold sputter or ion plating deposited films were used to reduce friction and wear. Rhodium and palladium films were used beneath the gold lubricating films to prevent diffusion of the substrate into the gold at high temperature. The friction and wear of the unlubricated specimens was unacceptable. Friction coefficients were generally greater than 1.0. The ion plated gold films, when used with a rhodium diffusion barrier reduced friction by almost a factor of 2. Wear was also substantially reduced. The sputter deposited films were not adherent unless the substrate was sputter cleaned immediately prior to film deposition. Palladium did not function as a diffusion barrier.

Dellacorte, Christopher↗

NASA NTRS1990

Tribological properties of ceramic-(Ti3Al-Nb) sliding couples for use as candidate seal materials to 700 C

Dellacorte, Christhopher↗

DOE OSTI2020

Nonadiabatic Effects on Defect Diffusion in Silicon-Doped Nanographenes

Single atom impurities in graphene, substitutional silicon defects in particular, have been observed to diffuse under electron beam irradiation. However, the relative importance of elastic and inelastic scattering in facilitating their mobility remains unclear. Here, we employ excited-state electronic structure calculations to explore potential inelastic effects, and find an electronically nonadiabatic excited-state silicon diffusion pathway involving “softened” Si–C bonding that presents an ~2 eV lower diffusion barrier than the ground-state pathway. Beam-induced transition rates to this state indicate that the excited-state pathway is accessible through irradiation of the defect site. However, even in the limit of fully elastic scattering, upward nonadiabatic transitions are also possible along the diffusion coordinate, increasing the diffusion barrier and further demonstrating the potential for electronic nonadiabaticity to influence beam-induced atomic transformations in materials. Additionally, we also propose some experimentally testable signatures of such excited-state pathways.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2020

Advanced Moderation Module for High-Temperature Micro-Reactor Applications

Development and deployment of micro-reactors that provide competitive efficiency, prevailing compactness, and inherent safety is an immediate focus of the U.S. nuclear industry. For thermal neutron micro-reactors operating at elevated temperature for optimized efficiency, such as micro molten-salt reactors (MSRs), heat-pipe reactors, and very-high temperature reactors (VHTRs), high-performance moderator based on metal hydride can enhance the neutron economy and therefore achieve reduced weight and enhanced portability. As unclad metal hydride inevitably decomposes at elevated temperature, an enclosure is required for hydride moderator to deliver desired performance at elevated temperatures. Conventional moderator enclosure solutions based on high-temperature alloys introduce extraneous neutron penalty into the micro-reactor, affecting the neutronic benefits provided by the hydride moderator. Additionally, the compatibility between the high-temperature alloy enclosure and the micro-reactor matrix is also a potential issue. In this report, we disclose an Advanced Moderator Module (AMM) concept enabled by an innovative enclosure solution combining the advantages of refractory metals, ceramic matrix composites (CMCs), and advanced coating technology to serve as hydrogen permeation barrier up to very-high temperatures. A schematic description of the AMM structure is illustrated in Figure A1. The AMM contains a moderating material core made of metal hydride with high thermal stability, such as YH 2-x . The hydride core is enclosed by an H 2 barrier layer coated on a ductile refractory metal liner to minimize hydrogen loss during high-temperature operation. A ceramic matrix composite (CMC) cladding is adopted to provide further structural strength, especially during power transients. Between the CMC cladding and metal liner, an extra diffusion barrier coating is inserted to suppress the chemical interaction at elevated temperatures. Hence, based on a series of innovative material solutions, the AMM is capable of containing the metal hydride core at elevated temperature (>900oC) inside coated and lined CMC envelop with negligible hydrogen loss throughout the microreactor lifetime. The benefit of the AMM technology was assessed based on a comprehensive multi-stage reactor-physics analysis. Advanced moderation based on hydride metals (such as YH2-x) enables reaching optimum moderation with higher fuel content than traditional VHTR technology, which is required to design compact micro-reactor cores targeting long-life operation. The AMM enclosure technology provides lower thermal neutron absorption rates than traditional solutions (based on stainless steel or Mo-based alloy such as TZM), which reduces the fissile enrichment requirements by 6-8% on a TRISO-fueled design based on the EMPIRE core. Finally, combining the hydride moderator with neutron transparent enclosure solutions provides significant potential to boost neutronics performance of micro-reactors in terms of increased core lifetime or reduced size and weight by 30-50% on a micro-reactor based on the Holos Quad technology. The progress and plans for on-going development and demonstration efforts are also discussed in this report. The current demonstration of AMM is focused on the hydrogen diffusion barrier demonstration under thermal cycling, while radiation tolerance demonstration is planned. The next step of the demonstration plan will be the assembly of miniature AMM for high-temperature testing, which can be used as a prototype for future pilot scale demonstration.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Thermal properties of U-Mo alloys irradiated under high fission power density

A variety of physical and thermal property measurements made on irradiated U-Mo alloy monolithic fuel samples with a Zr diffusion barrier and clad in Al alloy 6061 are reported. These properties form the basis for additional investigations in thermal behavior of U-Mo fuel under high performance research reactor irradiation conditions. Measurements were performed on samples harvested from fuel plates irradiated under high fission power density and surface heat flux and complement previous measurements on samples subjected to moderate fission power density and surface heat flux. Specific heat capacity of irradiated monolithic U-Mo increases with increasing temperature and fission density, but carries large uncertainties associated with thickness measurements used to determine the mass fraction of the layer constituents for extraction of the U-Mo specific heat capacity, specifically the very thin and nonuniform Zr diffusion barrier. Density of irradiated monolithic U-Mo decreases with increasing fission density resulting from fission gas swelling and porosity formation. Thermal diffusivity of irradiated monolithic U-Mo increased with increasing temperature and decreased with increasing fission density. Thermal conductivity of irradiated monolithic U-Mo increased with increasing temperature, and in general, appeared to decrease and become less sensitive to temperature with increasing fission density. Thermal conductivity measurements compared to a semi-empirical model agreed within ±30%. It is suspected that the main driver in deviation between model calculations and measurements is the fission gas swelling determination, which does not account for fission power density or irradiation temperature.

uranium (U), molybdenum, nuclear fuel, thermal con↗

DOE OSTI2026

Measurement of low energy characteristic X-rays emitted present in U-10Mo HALEU alloy fuel

Advance high density monolithic alloy HALEU fuels have been scanned with a silicon drift detector scanning system to measure low-energy characteristic X-rays emitted by uranium daughters, as well as zirconium present as a foil diffusion barrier. Four peaks were measured across the surfaces of three plates, and are consistent with other thorium and protactinium peaks present in depleted uranium samples that are induced by the decay of 235 U and 238 U. Of the four peaks detected, three are dominated by the decay of 235 U, and one peak at 15.70 keV covers two characteristic X-rays from the zirconium diffusion barrier (Kα 1 ) and from a 231 Th 15.62 keV X-ray induced by 235 U α-decay. The low energies of these lines suggest that they are mostly emitted from the fuel meat surface, and the poor counting statistics caused by strong self-attenuation make these data a poor candidate for 235 U/ 238 U ratio analysis. We suggest, then, that these X-rays could be used for passive measurement of variations in the cladding thickness of these fuels to complement manual thickness measurement methods.

HALEU↗

NASA NTRS1980

Preliminary study of a solar selective coating system using black cobalt oxide for high temperature solar collectors

Black cobalt oxide coatings (high solar absorptance layer) were deposited on thin layers of silver or gold (low emittance layer) which had been previously deposited on oxidized (diffusion barrier layer) stainless steel substrates. The reflectance properties of these coatings were measured at various thicknesses of cobalt for integrated values of the solar and infrared spectrum. The values of absorptance and emittance were calculated from the measured reflectance values, before and after exposure in air at 650 C for approximately 1000 hours. Absorptance and emittance were interdependent functions of the weight of cobalt oxide. Also, these cobalt oxide/noble metal/oxide diffusion barrier coatings have absorptances greater than 0.90 and emittances of approximately 0.20 even after about 1000 hours at 650 C.

Mcdonald, G.↗

DOE OSTI2022

An investigation of the failure modes in U-10Mo monolithic fuel irradiated to high burnup

Here, this study investigated possible failure mode sequences in U-10Mo monolithic fuel irradiated to very-high-burnup. The U-Mo fuel plate used in this study was characterized using scanning electron microscopy (SEM), wavelength dispersive spectroscopy (WDS), and image analysis techniques to investigate how microstructural features may initiate crack formation and propagation through the microstructure, potentially leading to blistering. Distinctly large fission gas pores (FGPs) were observed to preferentially align 5-15µm away from the U-10Mo/Zr interface, parallel to the Zr diffusion barrier. Preferential growth, alignment, and interconnection of FGP could initiate blistering in the fuel plate by creating a fission gas channel, parallel to the U-Mo/Zr interface. FGP alignment in the fuel phase near the U-Mo/Zr interface is believed to be one of the precursors to crack and Type 2 blister formation in monolithic U-Mo fuels. The chemical maps revealed differences in fission product behavior near the U-Mo/Zr interface such that Nd remains in the fuel matrix at the FGP sites. On the other hand, other fission products like Xe and Cs can get trapped in FGPs by Nd in the fuel phase and/or diffuse toward the Zr diffusion barrier.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Porosity, swelling, and composition evolution in high-burnup monolithic U-Mo fuel

The microstructural progression of very high-burnup (>8 × 10 21 fissions/cm 3 ) monolithic uranium-molybdenum (U-10wt.%Mo) was analyzed, providing crucial insights into the behavior of post-recrystallized nuclear fuel, where scant data exists. Three focused ion beam cuboids sourced from a fuel plate with varying local burnups of 8.86 × 10 21 , 9.05 × 10 21 , and 9.36 × 10 21 fissions/cm 3 were characterized. The porosity and composition of the samples were evaluated to characterize the evolution of the microstructure as a function of fission density and different locations on the fuel plate, while simultaneously isolating plate-specific parameters such as Zr diffusion barrier thickness, hot-isostatic-pressing conditions, enrichment, and reactor conditions. The porosity was segmented, and the three-dimensional distribution of the porosity was extrapolated from the two-dimensional segmentation. The composition was assessed and quantified using energy-dispersive X-ray spectroscopy areal mapping. The porosity fraction increased as a function of the burnup from 27.77±0.51, 35.12±1.54, and 37.71±0.44 % for 8.86 × 10 21 , 9.05 × 10 21 , and 9.36 × 10 21 fissions/cm 3 , respectively. When compared to literature, the porosity volume fraction plateaus at burnups greater than 6 × 10 21 fissions/cm 3 , while the pore size grows linearly as a function of fission density. The number of large pores increased in number density as a function of burnup, while the smallest pores (<0.3 µm) increased up to 9.05 × 10 21 fissions/cm 3 , followed by a decrease at 9.36 × 10 21 fissions/cm 3 . The delamination and cracking in the fuel plate propagated through an interconnected porosity sublayer identified ∼5 µm from the diffusion barrier. The local swelling of the specimens was within or near the prediction bounds of the Robinson-Williams model for local swelling. The fission products, strontium, barium, cerium, and cesium, precipitated into the pores, while neodymium accumulated adjacent to the pores. Furthermore, these findings have direct implications for the development of fuel performance codes and the accurate documentation of the microstructure evolution in high burnup U-Mo, thus enhancing the safety and efficiency of nuclear fuel usage.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Spatio-temporal control of phenylpropanoid biosynthesis by inducible complementation of a cinnamate 4-hydroxylase mutant

Abstract Cinnamate 4-hydroxylase (C4H) is a cytochrome P450-dependent monooxygenase that catalyzes the second step of the general phenylpropanoid pathway. Arabidopsis reduced epidermal fluorescence 3 (ref3) mutants, which carry hypomorphic mutations in C4H, exhibit global alterations in phenylpropanoid biosynthesis and have developmental abnormalities including dwarfing. Here we report the characterization of a conditional Arabidopsis C4H line (ref3-2pOpC4H), in which wild-type C4H is expressed in the ref3-2 background. Expression of C4H in plants with well-developed primary inflorescence stems resulted in restoration of fertility and the production of substantial amounts of lignin, revealing that the developmental window for lignification is remarkably plastic. Following induction of C4H expression in ref3-2pOpC4H, we observed rapid and significant reductions in the levels of numerous metabolites, including several benzoyl and cinnamoyl esters and amino acid conjugates. These atypical conjugates were quickly replaced with their sinapoylated equivalents, suggesting that phenolic esters are subjected to substantial amounts of turnover in wild-type plants. Furthermore, using localized application of dexamethasone to ref3-2pOpC4H, we show that phenylpropanoids are not transported appreciably from their site of synthesis. Finally, we identified a defective Casparian strip diffusion barrier in the ref3-2 mutant root endodermis, which is restored by induction of C4H expression.

Plant Sciences↗

NASA NTRS1985

Dopant effect of yttrium and the growth and adherence of alumina on nickel-aluminum alloys

The atom superposition and electron delocalization molecular orbital theory and large cluster models have been employed to study cation vacancy diffusion in alpha-Al2O3 and the bonding of alpha-Al2O3 to nickel, aluminum, and yttrium surfaces. Al(3+) diffusion barriers in alpha-Al2O3 by the vacancy mechanism are in reasonable agreement with experiment. The barrier to Y(3+) diffusion is predicted to be much higher. Since addition of yttrium to transition metal alloys is known to reduce the growth rate and stress convolutions in protective alumina scales, this result suggests the rate-limiting step in scale growth is cation vacancy diffusion. This may partially explain the beneficial effect of yttrium dopants on scale adhesion. The theory also predicts a very strong bonding between alumina and yttrium at the surface of the alloy. This may also be important to the adhesion phenomenon. It is also found that aluminum and yttrium atoms bond very strongly to nickel because of charge transfer from their higher lying valence orbitals to the lower lying nickel s-d band.

Anderson, A. B.↗

NASA NTRSDate not supplied

Development of Multilayered Coatings for Nerva-Type Graphite Fuel Elements- An Overview

“Mid-passage corrosion” (MPC) was observed in NbC and ZrC-coated graphite (Gr)-based nuclear fuels during the NERVA/Rover programs. A new multilayered coating concept was proposed to solve this problem. The concept envisions designing a compliant multilayered coatings architecture to accommodate the thermal expansion mismatch strains between the ZrC outer coating and the Gr/(U,Zr)C fuel matrix. Additionally, the coating architecture uses diffusion barriers to minimize carbon diffusion from the substrate, and hydrogen diffusion from the flowing gas stream, into the multilayer coating. The present paper provides a brief overview of the development of multilayered coatings deposited on Gr disks, as well as within the inner channels of a19-hole hexagonal rod 152.4 mm long, by chemical vapor deposition (CVD) in proof-of concept studies. The cross-sectional microstructural observations are discussed. These trials have established that it is possible to deposit multilayered coatings by CVD in 19-hole hexagonal rods similar to the NERVA fuel rod design although the quality of the coatings and the uniformity of their thicknesses require further improvement.

Multilayer coatings, graphite, nuclear thermal pro↗

DOE OSTI2022

Li 8 MnO 6 : A Novel Cathode Material with Only Anionic Redox

In Li-excess transition-metal-oxide cathode materials, anionic oxygen redox can offer high capacity and high voltages, although peroxo and superoxo species may cause oxygen loss, poor cycling performance, and capacity fading. Previous work showed that undesirable formation of peroxide and superoxide bonds is controlled to some extent by Mn substitution, and the present work uses density functional calculations to examine the reasons for this by studying the anionic redox mechanism Li 8 MnO 6 . This material is obtained by substituting Mn for Sn in Li 8 SnO 6 or for Zr in Li 8 ZrO 6 , and we also compare to previous work on those materials. The calculations predict that Li 8 MnO 6 is stable at room temperature (with a band gap of 3.19 eV as calculated HSE06 and 1.82 eV as calculated with the less reliable with PBE+U), and they elucidate the chemical and structural effects involved in the inhibition of oxygen release in this cathode. Throughout the whole delithiation process, only O 2- ions are oxidized. The directional Mn-O bonds formed from unfilled 3d orbitals effectively inhibit the formation of O-O bonds, and the layered structure is maintained even after removing 3 Li per Li 8 MnO 6 formula unit. The calculated average voltage for removal of 3 Li is 3.69 V by HSE06, and the corresponding capacity is 389 mAh/g. The high voltage of oxygen anionic redox and the high capacity result in a high energy density of 1436 Wh/kg. The Li-ion diffusion barrier for the dominant interlayer diffusion path along the c-axis is 0.57 eV by PBE+U. Finally, these results help us to understand the oxygen redox mechanism in a new lithium-rich Li 8 MnO 6 cathode material and contribute to the design of high-energy-density lithium-ion-battery cathode materials with favorable electrochemical properties based on anionic oxygen redox.

Li8MnO6↗

NASA NTRS1992

Lightweight Protective Coatings For Titanium Alloys

Lightweight coating developed to protect titanium and titanium aluminide alloys and titanium-matrix composite materials from attack by environment when used at high temperatures. Applied by sol-gel methods, and thickness less than 5 micrometers. Reaction-barrier and self-healing diffusion-barrier layers combine to protect titanium alloy against chemical attack by oxygen and nitrogen at high temperatures with very promising results. Can be extended to protection of other environmentally sensitive materials.

Wiedemann, Karl E.↗