Characterization of Hazy Morphology on AlInP/GaAs Epitaxial Wafers Grown by Organometallic Vapor-Pha
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Peng, Hongyu↗
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Characterization of phases in the Zr?Nb?Fe ternary system at the Zr?Nb rich side of the phase diagra
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Long, Fei↗
$\mathrm{EBR-II MOX}$ Fuel Characterization Enabling ARES Phase I Testing
Pretransient characterization was performed for the Experimental Breeder Reactor II (EBR-II) mixed-oxide (MOX) fuel pellets from the SPA-2/-2B Operational Reliability Testing collaboration between Japan and the United States. Continued collaboration under the Advanced Reactor Experiments for Sodium Fast Reactor Fuels project will investigate the transient performance of these rods in the Transient Reactor Test facility at Idaho National Laboratory in the MOXTOP-THOR experiment. The results will fill a gap in existing transient performance data for MOX as these rods have a peak burnup of 14.3 at. % (~134.4 GWd/t) in the EBR-II. Fuel pellet properties were gathered from available resources and their irradiation and decay history evaluated. Further reactor physics calculations were performed to support the experiment design, reactor operations, and safety analyses necessary to enable the programmatic success of this effort. Of the three irradiated fuel pins, two will undergo transient testing, and all three will undergo post-irradiation examination. The methodology development and analysis activities utilized we report enable current experiment design work and provide the pathway through which measured data of this type can be further evaluated.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Spectroscopic Identification of Carbamate Formation and Synergistic Binding in Amide–CO$^{–}_{2}$ Complexes
Carbamate formation is an elementary step that governs nitrogencentered nucleophilic CO 2 capture across diverse environments, yet a direct, structure-specific understanding has been lacking. Here, we report the first gas-phase characterization of closed-shell carbamate formation by deprotonated amides, using cryogenic ion trap vibrational spectroscopy combined with quantum chemical calculations. Reactions of deprotonated benzamide and isophthalamide anions with CO 2 form carbamate species, with the amide nitrogen serving as the nucleophilic site. Diagnostic, strongly red-shifted antisymmetric CO 2 stretching vibrational bands, supported by a bonding analysis, establish chemisorption with substantial charge transfer. In the multiamide system, an intramolecular N−H···O hydrogen bond provides synergistic stabilization, correlating with larger red shifts and more exothermic binding. These structure-assigned benchmarks provide molecular-level insights into the binding motif, charge redistribution, and hydrogen bond-mediated stabilization of amide carbamates, which aid the characterization of carbamate formation in condensed phase.
Amides↗
Wyoming CarbonSAFE Phase III: Site Characterization and Permitting Commercial-Scale Carbon Storage Complex Feasibility Study at Dry Fork Station, Wyoming
This report presents the findings of the technical and non-technical site characterization and permitting activities (“Phase III”) conducted under the Wyoming CarbonSAFE: Accelerating CCUS Commercialization and Deployment at Dry Fork Power Station (DFS) and the Wyoming Integrated Test Center project (“Wyoming CarbonSAFE”). Wyoming CarbonSAFE is part of the U.S. Department of Energy’s (DOE) National Energy Technology Laboratory (NETL) Carbon Storage Assurance Facility Enterprise (“CarbonSAFE”) Initiative. The results of Phase III demonstrate that the Wyoming CarbonSAFE project - referred to as the Northern Powder River Basin Carbon Sequestration Hub (NPRB-CSH) - meets the technical, regulatory, and commercial feasibility requirements necessary to advance toward commercial development and construction. The activities completed under this project Phase make the NPRB-CSH one of the region’s most commercially ready carbon storage sites. Completion of this Phase included the finalization of all site surface and subsurface characterization activities, completion and testing of two Class VI standard wells, 10 draft Class VI permits-to construct to address the future needs of a storage complex, finalized NEPA assessments, transportation and capture FEED studies, and a full commercialization strategy with economic modeling, operation and site closure strategies. The NPRB-CSH meets all requirements to progress to a CarbonSAFE Phase IV program or advance to full commercial operations under the development of a business partner.
01 COAL, LIGNITE, AND PEAT↗
Time dependent zero valent iron oxidation and the reductive removal of pertechnetate at variable pH
Elemental iron Fe 0 is a promising reductant for removal of radioactive technetium-99 (Tc) from complex aqueous waste streams that contain sulfate, halides, and other inorganic anions generated during processing of legacy radioactive waste. The impact of sulfate on the kinetics of oxidation and reduction capacity of Fe 0 in the presence of Tc has not been examined. We investigated the oxidative transformation of Fe 0 and reductive removal of TcO 4 - in 0.1 M Na 2 SO 4 as a function of initial pH (i.e., pH i 4, 7, and 10) under aerobic conditions up to 30 days. Tc reduction was the fastest at pH i 7 and slowest at pHi 10 (Tc reduction rate pHi 7 > 4 > 10). Aqueous fraction of Tc was measured at 0.4% at pH i 7 within 6 h, whereas ≥ 97% of Tc was removed from solutions at pH i of 4 and 10 within 24 h. Solid phase characterization showed that magnetite was the only oxidized crystalline phase for the first 6 h regardless of initial pH. Lepidocrocite was the most abundant oxidized product for pH i 10 after 5 days, but was not observed at pH of 4 or 7.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Evaluation of the Change in Uranium Mobility in Sediments from the Hanford 300-FF-5 Stage B Polyphosphate Field Injection
The purpose of this study was to evaluate the change in uranium mobility in the periodically re-wetted zone (PRZ) and upper unconfined aquifer of the Hanford Site’s 300-FF-5 operable unit as a result of Stage B polyphosphate (PO 4 ) injections. These 300 Area sediments are beneath or near the former North Process Pond, which has previously been shown to contain metatorbernite [Cu(UO 2 ) 2 (PO 4 ) 2 •8H 2 O] and uranophane [Ca(UO 2 ) 2 (SiO 3 OH) 2 •5H 2 O], along with aqueous and adsorbed uranium (U), and small amounts of U in calcite as a result of acidic disposal with a significant number of co-contaminants. Previous laboratory-scale studies have identified multiple mechanisms that decrease uranium mobility with polyphosphate injection: (a) precipitation of a low-solubility uranium-phosphate mineral (autunite); (b) precipitation of a Ca-phosphate solid that incorporates U; (c) precipitation of Ca-phosphate mineral (apatite group minerals) that coats existing uranium phases (i.e., U in calcite, U in Fe-oxides), reducing uranium leaching; and (d) aqueous Ca-U-carbonate species adsorption onto apatite. Given the significant amount of apatite precipitation, other U phases such as carbonates could also coprecipitate with apatite. To quantify differences in solubility, leachability, and phases of uranium between pre- and post-PO 4 -treated sediments, different types of analyses were conducted, including analysis of uranium in (a) a carbonate solution extraction from sediment over 1000 h (41.67 days), (b) six sequential liquid extractions from sediment over approximately 1 week, (c) leaching of uranium from sediments in one dimensional (1-D) column experiments over 2 months, and (d) solid phase characterization of select sediments. An additional extraction and solid phase measurements were conducted to evaluate phosphate precipitate formation. Metals were also analyzed in sequential liquid extractions as indicators of (a) amendment injection delivery, (b) co-contaminant movement, and (c) changes in solid phases. Aqueous and solid phase carbonate measurements were also conducted to evaluate changes in carbonates.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Resolving local structural motifs across the phase evolution of zinc titanates with computational x-ray absorption spectroscopy
Resolving the local structure motifs that characterize phase evolution as a function of composition is a key challenge in structure characterization of complex materials. Here, in this study, we combine first-principles simulations and x-ray absorption near-edge structures (XANES) analysis to gain insights into the structure evolution revealed by measurements across a combinatorial zinc titanate thin film, which was grown with smoothly varying composition over a wide range of the Ti:Zn ratio. Specifically, we propose a cluster blind-signal-separation (cBSS) method for XANES spectral analysis based on a library of the structures and spectra of representative local motifs. In addition to motifs from zinc titanate crystals, two types of Ti-defect models constructed in this study are key to the understanding of the structure characteristics in the Zn-rich region. The cBSS method makes use of both spectral clustering of the simulated site-XANES spectra library and the BSS procedure to construct high-fidelity spectral basis functions from an experimental spectral sequence. The method provides a rigorous measure of the spectral sensitivity and basis completeness. The results of the XANES analysis are corroborated with other experimental modalities, including x-ray diffraction and spectroscopic ellipsometry, to validate the cBSS method. The calculated motif weights resulting from fitting the XANES spectra with the cBSS basis probe the atomic structure characteristics of both crystalline and amorphous phases as a function of the Ti/Zn composition. The insights of the local structure motif evolution are pivotal to the understanding of the nonmonotonic trend in the optical gap, which may lead to potential applications through tuning the optical properties of zinc titanate. The workflow of the XANES spectral analysis developed in this work can be generalized to construct the structure-property relationship in a broad material space.
36 MATERIALS SCIENCE↗
Optimization of the Post-Operational Phase on Two Belgian Multi-Unit Nuclear Power Plants: the Case of the Non-Fissile Irradiated Core Items - 20156
The current legal framework in Belgium foresees the progressive phase out of nuclear power between October 2022 (Doel 3) and December 2025 (Doel 2). Upon its definitive shutdown, each unit of the Tihange and Doel sites will enter a Post-Operational Phase (POP) and be prepared for its Decontamination and Decommissioning (D and D). Prior to obtaining the D and D license, the Operator Electrabel is legally required to remove any non-fissile irradiated core items stored in the deactivation pools. The non-fissile irradiated core items consist essentially of control rods, poison rods and source thimbles as well as thimble plugs and foreign materials irradiated during operation: - Their significant content in highly radiant radionuclides (up to 6 TBq of Co-60 per kg of irradiated material) renders all existing operational waste management processes inadequate due to insufficient biological shielding; - Their high concentrations in long-lived radionuclides call for their disposal in a geological repository for which no final design nor waste acceptance criteria are expected prior to 2050. Uncertainties in the Belgian energy supply and security, however, require the Operator to be prepared for a partial nuclear phase out, where one or more units would benefit from lifetime extension while the remaining units would undergo decommissioning. The present paper aims at presenting how Electrabel, in partnership with Tractebel, addressed this challenge by maximizing the use of synergies within the respective sites as well as between both sites themselves, all the while accounting for site specificities. The most recent results and state of progress of the project will be detailed and the first lessons learned will be shared. The project has been split in multiple tasks and phased as follows: - An inventory phase aimed at mapping the contents, origin, composition and history of the non-fissile irradiated core items; - A pre-characterization phase based on neutron activation models; - A waste sorting phase aimed at separating waste forms for which an evacuation route exists from those for which such route does not exist; - A feasibility phase aimed at exploring all possible scenarios for the management of non-fissile irradiated core items and identifying the optimal feasible solution for each site; - A preparation phase (currently ongoing), developing further the optimal solution and ensuring that back-up solutions are available for any foreseeable change of context (licensing issue, modification in the nuclear phase-out program, etc.) and initiating early contacts with potential subcontractors for segmentation works and cask manufacturers, as well as the Belgian regulatory body and waste management agency. This phase also foresees the investigation of destructive and non-destructive radiological measurements to support the detailed characterization of the waste forms; - A realization phase (future work). (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Determining the effects of U/Pu ratio on subsolidus phase transitions in U-Pu-Zr metallic fuel alloys
Here, ternary alloys consisting primarily of uranium, plutonium, and zirconium (U-Pu-Zr) are among the leading candidate fuel systems considered for fast spectrum nuclear reactors. Despite historical operation data from the testing of U-Pu-Zr rods in the Experimental Breeder Reactor-II, considerable uncertainty about the evolution of phases and microstructure across the ternary composition space exists. Due to sluggish kinetics and other difficulties in handling metal actinide specimens, quantitative measurements of phase-transitions in U-Pu-Zr alloys remain sparse in scientific literature, with most investigators reporting either phase-transition temperatures or phase identification data, but not both from the same specimens. The purpose of this paper is to critically compare experimental and calculated phase transition data and correlate with the microstructure and phase characterization data of as-cast and annealed U-Pu-Zr alloys. Phase transition peaks were measured using differential scanning calorimetry in the subsolidus regions (723-948 K) of three ternary U-Pu-Zr alloys with the same zirconium concentration but various U/Pu ratios. Overlapping peaks were deconvoluted using a Frazier-Suzuki peak fitting algorithm, and the critical peak temperatures and enthalpies were calculated. In general, increasing concentrations of Pu were associated with enhanced thermal stability of the body-centered cubic γ phase upon both heating and cooling. Experimental phase transition temperatures in this study tended to agree well with the predictions of the established ternary phase diagrams and other reported phase transition temperatures in literature. Additionally, the TAF-ID thermodynamic database was used to calculate a U-Pu-40 at.% Zr pseudobinary diagram as well as ternary diagrams from 773 to 973 K. The equilibrium phase transition temperatures tended to be considerably lower than measured peak temperatures upon both heating and cooling. Recommendations for improving the quality of data in future U-Pu-Zr characterization studies are also discussed.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Strongly Chiral Liquid Crystals in Nanoemulsions
We report Liquid crystal (LC) emulsions represent a class of confined soft matter that exhibit exotic internal organizations and size-dependent properties, including responses to chemical and physical stimuli. Past studies have explored micrometer-scale LC emulsion droplets but little is known about LC ordering within submicrometer-sized droplets. This paper reports experiments and simulations that unmask the consequences of confinement in nanoemulsions on strongly chiral LCs that form bulk cholesteric and blue phases (BPs). A method based on light scattering is developed to characterize phase transitions of LCs within the nanodroplets. For droplets with a radius to the pitch ratio (R v /p 0 ) as small as 2/3, the BP-to-cholesteric transition is substantially suppressed, leading to a threefold increase of the BP temperature interval relative to bulk behavior. Complementary simulations align with experimental findings and reveal the dominant role of chiral elastic energy. For R v /p 0 ≈ to 1/3, a single LC phase forms below the clearing point, with simulations revealing the new configuration to contain a τ -1/2 disclination that extends across the nanodroplet. These findings are discussed in the context of mechanisms by which polymer networks stabilize BPs and, more broadly, for the design of nanoconfined soft matter.
42 ENGINEERING↗
Manufacturing porous U-10Zr metallic fuels with controllable microstructure by volume control spark plasma sintering
In this paper, the volume control spark plasma sintering tool has been designed and applied to sinter porous U-10Zr metallic fuels, by which the sintered sample volume can be precisely controlled. Ethanol and NH 4 HCO 3 are used to control the powder compact or as pore formers to control the pore size and pore structure. Without pore formers, the fuel pellet displays an inhomogeneous microstructure consisting of highly porous and highly densified areas. Uneven powder stacking in the green body results in a non-uniform microstructure, and in the closed-packed area, Joule heating accelerates the neck formation and densification. The addition of ethanol reduces the friction between the powders, resulting in isolated pores formed by the stacking of powders during the sintering. By adding NH 4 HCO 3 , the pore size, and structure can be well controlled, and an interconnected pore structure can be obtained upon the decomposition of the NH 4 HCO 3 . Further, a uniform microstructure and pore distributions can be achieved through the U-10Zr fuel pellets by controlling current flow during the volume control SPS sintering. The microstructure and phase characterization of the sintered porous U-10Zr pellets show major phases of α-U and α-Zr for the sample with short dwelling. For the sample with long dwelling (30 min), the ω UZr 2 in the Zr-enriched area has been observed. The strategy of volume control SPS sintering with the assistance of pore formers could be used to fabricate porous U-10Zr metallic fuels to mimic the microstructure evolution of irradiated metallic fuels (including porosity) and could enable a possible solution for the design of new sodium-free metallic fuels for high burnup.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Challenges for density functional theory in simulating metal–metal singlet bonding: A case study of dimerized VO2
VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase, characterized by V–V dimerized structures, to a metallic rutile (R) phase above 340 K. This transition is accompanied by a magnetic change: the M1 phase exhibits a non-magnetic spin-singlet state, while the R phase exhibits a state with local magnetic moments. Simultaneous simulation of the structural, electric, and magnetic properties of this compound is of fundamental importance, but the M1 phase alone has posed a significant challenge to the density functional theory (DFT). In this study, we show none of the commonly used DFT functionals, including those combined with on-site Hubbard U to treat 3d electrons better, can accurately predict the V–V dimer length. The spin-restricted method tends to overestimate the strength of the V–V bonds, resulting in a small V–V bond length. Conversely, the spin-symmetry-breaking method exhibits the opposite trends. Each of these two bond-calculation methods underscores one of the two contentious mechanisms, i.e., Peierls lattice distortion or Mott localization due to electron–electron repulsion, involved in the metal–insulator transition in VO2. To elucidate the challenges encountered in DFT, we also employ an effective Hamiltonian that integrates one-dimensional magnetic sites, thereby revealing the inherent difficulties linked with the DFT computations.
Chemistry↗
Dynamics of the transition from the metastable tetragonal st12 to the diamond-cubic phase in germanium characterized by neutron spectroscopy
The complex phase diagram of germanium allows for exotic crystalline phases recoverable from high pressure. Among these, the tetragonal st12 phase is unusual as it shares characteristics with amorphous Ge resulting in desirable band-gap characteristics. Here, we leverage a high neutron flux and large volume pressure capabilities to characterize st12-Ge and its dynamics upon conversion to diamond-cubic Ge with inelastic neutron scattering. Here, we exploit the characteristics of time-of-flight neutron scattering for time-resolved investigations. This analysis may suggest the existence of a transient disordered state upon annealing befitting the known structural relationship between st12-Ge and amorphous Ge, a relationship that can open the potential for band-gap tuning.
Elemental semiconductors↗
Phase-resolved electrical detection of coherently coupled magnonic devices
We demonstrate the electrical detection of magnon-magnon hybrid dynamics in yttrium iron garnet/Permalloy (YIG/Py) thin film bilayer devices. Direct microwave current injection through the conductive Py layer excites the hybrid dynamics consisting of the uniform mode of Py and the first standing spin wave (n=1) mode of YIG, which are coupled via interfacial exchange. Both the two hybrid modes, with Py- or YIG-dominated excitations, can be detected via the spin rectification signals from the conductive Py layer, providing phase resolution of the coupled dynamics. The phase characterization is also applied to a nonlocally excited Py device, revealing the additional phase shift due to the perpendicular Oersted field. Our results provide a device platform for exploring hybrid magnonic dynamics and probing their phases, which are crucial for implementing coherent information processing with magnon excitations.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗