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DOE OSTI2016

Transition to a Thorium-based Fuel Cycle - Choices, Challenges, and Options

The Charter for the Evaluation and Screening (E and S) of Nuclear Fuel Cycle Options requested by the US Department of Energy calls for the identification of promising fuel cycle options to help guide the future directions of research and development in this area. The final report for this study, which was produced by various national laboratory and industry experts, collected the expansive set of fuel cycle options into 40 evaluation groups (EGs). In support of this study, detailed steady-state physics and mass flow data for each of these groups were compiled into a set of Fuel Cycle Data Packages (FCDPs). The data in the FCDPs were then used to quantify the nine criteria detailed in the study to identify the most promising EGs. In addition to supporting the E and S study, data from these FCDPs can be used to benchmark fuel cycle simulation tools for equilibrium calculations. Once benchmarked, their dynamic modeling capabilities can support the continuing effort to determine the most effective approaches for transitioning to proposed advanced future fuel cycles. While steady-state conditions can be calculated directly in some cases, fuel cycle simulation tools allow for the transition scenarios to be simultaneously optimized on multiple parameters such as the fissile material availability, the amount of desirable material in storage, and the time required for transition. In addition to fuel cycle simulations where material availability is considered and is often a constraint to achieving transition, determining the technology needs to enable a transition to take place is also a key consideration (e.g., what technology is needed, when it is needed, and whether it is needed only during the transition and not for the equilibrium fuel cycle). This paper evaluates the material and technology issues and challenges associated with a transition from a uranium-based fuel cycle (such as that operating in the US today, represented by EG01) to a thorium-based fuel cycle, recognizing that thorium requires fissile material to start up. Based on the findings of the E and S report, the two most promising thorium fuel cycle options are considered in this report: (1) EG26, a thermal spectrum molten salt reactor (MSR), and (2) EG28, represented by a sodium fast reactor (SFR, fast spectrum) and a resource-renewable boiling water reactor (RBWR, intermediate spectrum). (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Risk Considerations of Transitioning CO2-EOR Field to CO2 storage Field: Case Study

In the United States (U.S.), carbon dioxide (CO2) injection wells at EOR sites are currently regulated as Class II wells under the U.S. Environmental Protection Agency’s (EPA) Underground Injection Control (UIC) program while dedicated geological CO2 storage (GCS) wells are considered Class VI wells. A CO2-EOR facility considering a transitioning from tertiary oil recovery to injecting CO2 for the primary purpose of long-term storage is required to obtain a Class VI permit where this transition poses an increased risk to underground sources of drinking water. This study considers how transitioning operations from CO2-EOR to storage can impact reservoir plume and pressure transient in the storage envelope, and how these changes could impact area of review and potential unwanted fluid migration. We developed a case study to assess subsurface response and leakage risks associated with a representative, hypothetical operation in a carbonate reservoir. This reservoir transitions from tertiary hydrocarbon recovery to dedicated GCS. Reservoir simulations were run for a set of credible CO2-EOR scenarios to estimate distributions of fluids phases and pressures throughout the model domain after CO2 flooding as well as forecasting the behavior of the reservoir after the transition to a dedicated storage phase. The evolutions from all simulated scenarios were used as the basis for leakage risk quantification using the National Risk Assessment Partnership’s Open-Source Integrated Assessment Model (NRAP-Open-IAM) with a novel reduced-order model to estimate time-dependent leakage of CO2, brine, and hydrocarbon fluids through potentially leaky wells. Results include a description of reservoir response, an estimate of the areal extent that could potentially be impacted by leakage to underground sources of drinking water, and estimates of the magnitude of potential leakage. Considerations for dedicated storage injection well selection, injectivity, and injection scheme performance and potential leakage risk are presented, with implications for risk assessment of well transition discussed. This study presents a risk-based workflow for the Class II to Class VI well transition. Integrating credible numerical simulation of viable CO2-EOR to dedicated CO2 storage with quantitative risk assessment tools, such as the NRAP-Open-IAM, will provide a valuable means to devise operational scenarios and inform decision-making related to storage benefit, leakage risk, and liability. Presented at the SPE/AAPG/SEG Carbon Capture Utilization and Storage Conference in Houston, TX, March 11-13, 2024.

Liu, Guoxiang↗

DOE OSTI2024

Picosecond volume expansion drives a later-time insulator–metal transition in a nano-textured Mott insulator

There is significant technological interest in developing ever faster switching between different electronic and magnetic states of matter. Manipulating properties at terahertz rates requires accessing the intrinsic timescales of both electrons and associated phonons, which is possible with short-pulse photoexcitation. However, in many Mott insulators, the electronic transition is accompanied by the nucleation and growth of percolating domains of the changed lattice structure, leading to empirical timescales dominated by slowly coarsening dynamics. Here, in this study, we use time-resolved X-ray diffraction and reflectivity measurements to show that the photoinduced insulator-to-metal transition in an epitaxially strained Mott insulating thin film occurs without observable domain formation and coarsening effects, allowing the study of the intrinsic electronic and lattice dynamics. Above a fluence threshold, the initial electronic excitation drives a fast lattice rearrangement, which is followed by a slower electronic evolution into a metastable nonequilibrium state. Microscopic model calculations based on time-dependent dynamical mean-field theory and semiclassical lattice dynamics explain the threshold behaviour and elucidate the delayed onset of the electronic phase transition. This work highlights the importance of combined electronic and structural studies in unravelling the physics of dynamic transitions and the timescales of photoinduced processes. During a photoinduced phase transition, electronic rearrangements are usually faster than lattice ones. Time-resolved measurements now show that the insulator-to-metal transition in a thin-film Mott insulator is preceded by lattice reconfiguration.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Comprehensive Review of California's Innovative Clean Transit Regulation: Phase I Summary Report

This report–prepared by NREL and UC Berkeley for the California Air Resources Board (CARB)–provides a comprehensive review conducted for implementation of the Innovative Clean Transit (ICT) regulation and deployment of zero-emission transit buses in California. The ICT regulation requires California transit agencies to begin transitioning to zero-emission vehicle technologies, defining an increasing percentage of new bus purchases that must be zero-emission buses (ZEBs) each year. The purchase requirements begin in 2023, increasing to a 100% ZEB purchase requirement beginning in 2029. This schedule is designed to result in 100% ZEB fleets statewide by 2040. The focus of the Phase I study was on implementation progress, status of standard-size transit buses, and the California transit industry's readiness to meet the 2023 ICT purchase requirements.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2026

The ABCs of On-Demand Transit (ODT)

On-demand mobility - also referred to as on-demand transit (ODT) - is a form of public mobility that is flexible with respect to where and when service is provided, and ODT deployments have increased significantly in recent years. Transit agencies are becoming increasingly interested in ODT, and due to differing definitions and various service design and business model options, it can be difficult to learn about the emerging industry. This work provides an overview of the definitions of ODT, recent trends internationally and in the U.S., ODT's benefits and challenges (particularly compared to fixed-route transit), three primary service design options, system costs and funding considerations, and a metrics framework for evaluating ODT systems to ensure continued successful performance. Identified benefits include increased service areas, short ride and wait times, increased user flexibility, potential to reduce energy consumption and emissions through shared trips and smaller, right-sized vehicles, increased safety and comfort through door-to-door service, and rich data streams including granular spatio-temporal data that can be analyzed to continuously improve the service. Challenges include scaling ODT service up as small increases in ridership require additional supply to keep service quality high, serving peak times including keeping low wait times, the lack of fixed schedule being challenging for commuters, integrating ODT services with nearby transit systems, and equity for riders without smartphones who cannot track the vehicle in a mobile app. Finally, an overview of seven ODT case studies (in Texas, Missouri, New York, and Ontario, Canada) performed by NREL and related analysis of travel time, energy and emissions, costs, and equity are presented. Initial key findings include: ODT can be cost- and energy-effective compared to fixed-route transit, ODT serves more people than other transit options, and ODT system deployments can be followed by rapid growth.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRSDate not supplied

Transition prediction in hypersonic regime on complex geometries with RANS-based models

In the near future, RANS computations will continue to play a significant role in the design of hypersonic vehicles with complex geometries. Therefore, it is imperative to continue testing, benchmarking, and refining the RANS models. In the present study, we evaluate RANS-like, transport equations-based models for predicting laminar-turbulent transition over a full-scale scale model of the BOLT flight configuration that was tested in the CUBRC LENS-II wind tunnel test facility. Based on the availability of the experimental results, comparisons are made between computations from several pre-existing transition models and Computational Fluid Dynamics (CFD) codes, with an emphasis on using the same computational meshes and flow conditions for all computations. The analysis covers the sensitivity of the transition predictions to the input parameters for five different transition models (four mainstream models designed for low-speed flows and a uniquely high-speed model), grid resolution, and the details of model implementation across three different flow solvers. The results show that the phenomenological models can describe significant aspects of the measured transition front. However, a number of additional improvements are required before these models can offer more reliable estimates of transition in high-speed flows.

CFD↗

NASA NTRSDate not supplied

Transition Prediction in Hypersonic Regime on Complex Geometries With Rans-Based Models

CFD↗

DOE OSTI2018

Large-scale calculations of atomic level and transition properties in the aluminum isoelectronic sequence from Ti X through Kr XXIV, Xe XLII, and W LXII

Large-scale self-consistent multiconfiguration Dirac–Hartree–Fock subsequent relativistic configuration interaction (RCI) calculations are reported for 360 states belonging to the 30 configurations 3s{sup 2}{3l,4l,5l}, 3p{sup 2}{3d,4l}, 3s{3p"2,3d"2}, 3s{3p3d,3p4l,3p5s,3d4l"′}, 3p3d{sup 2}, 3p{sup 3} and 3d{sup 3} with l=0,1,…,n−1 and l{sup ′}=0,1,2 in 17 systems of the aluminum-like isoelectronic sequence: Ti X through Kr XXIV, Xe XLII, and W LXII. Effects from electron correlation are taken into account by means of large expansions in terms of a basis of configuration state functions (CSF) and calculated energy levels are compared with existing theoretical calculations and the NIST Atomic Spectra database. Radiative E1, E2, M1 and M2 transition rates and associated lifetimes of energy levels are presented in online tables. The uncertainties of the calculated energies are very small, on average between 0.02% and 0.05%, which aid new line identifications in laboratory and astronomical spectra and also make it possible to find and rule out misidentifications. The uncertainties of the E1 transition probabilities, based on the agreement between values in the length and velocity gauges, are estimated to be of the order 0.5% for the strong transitions and 25% for the weaker intercombination transitions. The M1 transition values are not sensitive to electron correlation and are believed to be accurate to well within 1%.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Self‐Strain Suppression of the Metal‐to‐Insulator Transition in Phase‐Change Oxide Devices

Strongly correlated materials exhibiting phase transitions which can be controlled through external stimuli, such as electric fields, are promising for future computing technologies beyond conventional semiconductor transistors. Devices that take advantage of structural phase transitions have inherent built‐in memory, reminiscent of synapses and neurons, and are thus natural candidates for neuromorphic computing. Of particular interest are phase‐change oxides, which allow for control over the metal‐to‐insulator transition. Here, X‐ray nano‐diffraction structural imaging of micro‐devices fabricated with the archetypal phase‐change material vanadium sesquioxide (V 2 O 3 ) is reported. The devices contain a Ga ion‐irradiated region where the metal‐to‐insulator transition critical temperature is lowered, a useful feature for controlling neuron‐like spiking behavior. Results show that strain, induced by crystal lattice mismatch between the pristine and irradiated material, leads to a suppression of the metal‐to‐insulator‐transition. Suppression occurs within the irradiated region or along its edges, depending on the defect‐distribution and the size of the region. The observed self‐straining effect can extend to other phase‐change oxides and dominate as device dimensions are reduced and become too small to dissipate strain within the irradiated region. The findings are important for phase engineering in phase‐change devices and highlight the necessity to study phase transitions at the nanoscale.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

High-pressure crystal structure and equation of state of ferromagnesian jeffbenite: implications for stability in the transition zone and uppermost lower mantle

Jeffbenite, ideally Mg 3 Al 2 Si 3 O 12 , has been identified as inclusions in super-deep diamonds originating from depths that exceed 300 km. Although Mg-end member jeffbenite has limited stability at upper-mantle conditions, iron-bearing jeffbenite may have broader P–T stability that extends to the transition zone or uppermost lower mantle, incorporating significant amounts of ferric iron. Using synchrotron-based, single-crystal X-ray diffraction (XRD) and synchrotron Mössbauer spectroscopy (SMS) at pressures up to 29 GPa, we report the crystal structure, compressibility, and likely spin transition of iron in ferromagnesian jeffbenite (Mg 2.32 Al 0.03 Fe 2+ 1.28 Fe 3+ 1.77 Si 2.85 O 12 ). High-pressure structure refinements reveal that Fe 3+ substitution for Si in the T2 site, which shares edges with the M2 octahedron, likely stabilizes jeffbenite at high pressure, because it increases the cation-to-cation distance between these sites. Although ferromagnesian jeffbenite does not undergo a structural phase transition below 30 GPa, SMS hyperfine parameters suggest the onset of an electronic spin transition of iron from high-spin (HS) to low-spin (LS) at around 22 GPa, which may increase its stability at high pressures. Pressure–volume data were fit to a third order Birch–Murnaghan equation of state, resulting in V o = 816.54(9), K To = 181.54(1.39), and K' T0 = 2.76(14). These equation of state parameters are applicable to evaluating the encapsulation pressures of super-deep diamonds. The density and bulk modulus of ferromagnesian jeffbenite are similar to or higher than pyrope–almandine, pyrope–majorite, and skiagite–majorite solid solution garnets, further suggesting that jeffbenite may be an important ferric–iron silicate in the deeper parts of the mantle transition zone and uppermost lower mantle. Furthermore, future studies on the influence of temperature and oxidation state on the stability and equations of state of iron-bearing jeffbennite are still needed to determine what role, if any, jeffbenite plays in transition-zone mineralogy.

58 GEOSCIENCES↗

DOE OSTI2024

Coercivity enhancement in hematite/permalloy heterostructures across the Morin transition

Interfacial effects between antiferromagnetic (AFM) and ferromagnetic (FM) materials have long been a center of magnetism studies. Aside from the exchange bias occurring at the AFM/FM interface, controlling the coercivity is another significant topic in magnetic recordings. The coercivity of FM materials is often determined through varying grain size, alloy composition, density of defects, etc., which is set during material growth and offers limited room for modification after growth. Hematite (α - Fe 2 O 3 ) is an AFM material that undergoes a temperature-controlled spin-flip transition, the so-called Morin transition. This transition gives an extra degree of freedom making hematite an intriguing component to study the exchange coupling when interfaced with an FM material. Here, in this work, changes in the magnetic properties of soft magnetic permalloy (Ni 81 Fe 19 , or Py) thin films grown on hematite were studied across the Morin transition. Surprisingly, these samples showed a remarkable change in coercivity during the Morin transition. We attribute this effect to the magnetic domain mixture of hematite during the Morin transition. Our findings present a novel method of controlling the coercivity of plain ferromagnetic thin films.

Antiferromagnet↗

DOE OSTI2020

Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition States

Density functional theory (DFT)-based methods often significantly underpredict chemical reaction barriers compared with experiments because of the tendency of DFT to over-stabilize transition states with stretched bonds due to the impact of unphysical electron self-interaction. But many reactions have early or late transition states where the transition state geometry closely resembles the reactants or products, respectively. The role of self-interaction in those cases is not known. Here we compare the performance of DFT with and without self-interaction correction (SIC) for describing the hydrogenation of CO and CO 2 catalyzed by a Lewis acid-base pair incorporated onto an aromatic cluster, using CCSD(T) results for reference. The three elementary steps in these reactions consist of an early, a middle, and a late transition. Our results show that the Perdew-Zunger SIC (PZ-SIC), implemented in the Fermi-L Lowdin orbital SIC (FLO-SIC) approach, qualitatively improves the description of the forward and reverse reaction barriers relative to uncorrected DFT for the middle transition, but not the early or late transitions. By contrast, the local scaling SIC (LSIC) method, also implemented in the FLO-SIC framework, significantly improves the calculated barriers over DFT and PZ-SIC in all but one case. Lastly, the results also show how the FLO-SIC approach can provide insight into the bonding in aromatic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Quantitative El-Sayed Rules for Many-Body Wave Functions from Spinless Transition Density Matrices

One-particle transition density matrices and natural transition orbitals enable quantitative description of electronic transitions and interstate properties involving correlated many-body wave functions within molecular orbital framework. In this work we extend the formalism to the analysis of tensor properties, such as spin–orbit couplings (SOCs), which involve states of different spin projection. By using spinless density matrices and Wigner–Eckart’s theorem, the approach allows one to treat the transitions between states with arbitrary spin projections in a uniform way. In addition to a pictorial representation of the transition, the analysis also yields quantitative contributions of hole-particle pairs into the overall many-body matrix elements. Specifically, it helps to rationalize the magnitude of computed SOCs in terms of El-Sayed’s rules. The capabilities of the new tool are illustrated by the analysis of the equation-of-motion coupled-cluster calculations of two transition metal complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Synthesis, Characterization, and Theoretical Investigation of a Transition State Analogue for Proton Transfer during C–H Activation by a Rhodium-Pincer Complex

We report a heterobimetallic rhodium-pincer complex bearing a phenylzinc ligand was synthesized and characterized by multinuclear NMR, COSY, NOESY, and X-ray crystallography. The crystal structure of this complex shows that it possesses a bridging Rh–Zn–C fragment with a geometry similar to the Rh–H–C fragment in a proposed transition state for metal to ligand proton transfer during redox-neutral C–H activation with dearomatized rhodium pincer complexes. Bonding analysis indicates that these fragments are isolobal, suggesting that the transition state analogue models not only the structure but also the bonding interactions that underlie metal–ligand cooperativity in the C–H activation transition state. The similarity of the transition state and its analogue prompted re-evaluation of the relevant rate equations to determine the relative contributions of viable proton transfer pathways. Parallel analysis of the transition state and its isolobal analogue thus serves as a bridge between theory and experiment that is rarely available in studies of bonding in transition states.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Monitoring a Silent Phase Transition in CH 3 NH 3 PbI 3 Solar Cells via Operando X-ray Diffraction

The relatively modest temperature of the tetragonal-to-cubic phase transition in CH 3 NH 3 PbI 3 perovskite is likely to occur during real world operation of CH 3 NH 3 PbI 3 solar cells. In this work, we simultaneously monitor the structural phase transition of the active layer along with solar cell performance as a function of the device operating temperature. The tetragonal to cubic phase transition is observed in the working device to occur reversibly at temperatures between 60.5 and 65.4 degrees C. In these operando measurements, no discontinuity in the device performance is observed, indicating electronic behavior that is insensitive to the structural phase transition. Here, this decoupling of device performance from the change in long-range order across the phase transition suggests that the optoelectronic properties are primarily determined by the local structure in CH 3 NH 3 PbI 3 . That is, while the average crystal structure as probed by X-ray diffraction shows a transition from tetragonal to cubic, the local structure generally remains well characterized by uncorrelated, dynamic octahedral rotations that order at elevated temperatures but are unchanged locally.

14 SOLAR ENERGY↗

DOE OSTI2016

Simultaneous First-Order Valence and Oxygen Vacancy Order/Disorder Transitions in (Pr 0.85 Y 0.15 ) 0.7 Ca 0.3 CoO 3-δ via Analytical Transmission Electron Microscopy

Perovskite cobaltites have been studied for years as some of the few solids to exhibit thermally driven spin-state crossovers. The unanticipated first-order spin and electronic transitions recently discovered in Pr-based cobaltites are notably different from these conventional crossovers, and are understood in terms of a unique valence transition. In essence, the Pr valence is thought to spontaneously shift from 3+ toward 4+ on cooling, driving subsequent transitions in Co valence and electronic/magnetic properties. Here, we apply temperature-dependent transmission electron microscopy and spectroscopy to study this phenomenon, for the first time with atomic spatial resolution, in the prototypical (Pr 0.85 Y 0.15 )(0.70) Ca 0.30 CoO 3-δ . In addition to the direct spectroscopic observation of charge transfer between Pr and Co at the 165 K transition (on both the Pr and O edges), we also find a simultaneous order/disorder transition associated with O vacancies. Remarkably, the first-order valence change drives a transition between ordered and random O vacancies, at constant O vacancy density, demonstrating reversible crystallization of such vacancies even at cryogenic temperatures.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Correlating Mechanical Sensitivity with Spin Transition in the Explosive Spin Crossover Complex [Fe(Htrz) 3 ] n [ClO 4 ] 2 n

Spin crossover complexes are known to undergo bond length, volume, and enthalpy changes during spin transition. In an explosive spin crossover complex, these changes could affect the mechanical and initiation sensitivity of the explosive and lead to the development of a new class of sensitivity switchable materials. To explore this relationship, the well-known spin crossover compound [Fe(Htrz) 3 ] n [ClO 4 ] 2n (1) was re-evaluated for its explosive properties, and its mechanical impact sensitivity was correlated to spin transition. A variable temperature impact test was developed and used to evaluate the impact sensitivity of 1 in the low spin (LS, S = 0), thermally accessed high spin (HS, S = 2), and mixed LS and HS states. For comparison, the structurally similar Ni compound, [Ni(Htrz) 3 ] n [ClO 4 ] 2n (2), which does not undergo a spin transition at accessible temperatures, was synthesized and characterized, and its explosive properties and variable temperature impact sensitivity measured. These results reveal a correlation between impact sensitivity and spin transition, where 1 exhibits lower impact sensitivity in the LS state and increases in sensitivity upon transition to the HS state. Here, density functional theory was used to predict structural changes that occur upon spin transition that correlate to the change in sensitivity. This demonstrates, for the first time, an explosive spin crossover compound (ExSCO) that exhibits switchable impact sensitivity with a fully reversible internal switching mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Scaling behavior of the quantum phase transition from a quantum-anomalous-Hall insulator to an axion insulator

The phase transitions from one plateau to the next plateau or to an insulator in quantum Hall and quantum anomalous Hall (QAH) systems have revealed universal scaling behaviors. A magnetic-field-driven quantum phase transition from a QAH insulator to an axion insulator was recently demonstrated in magnetic topological insulator sandwich samples. Here, we show that the temperature dependence of the derivative of the longitudinal resistance on magnetic field at the transition point follows a characteristic power-law that indicates a universal scaling behavior for the QAH to axion insulator phase transition. Similar to the quantum Hall plateau to plateau transition, the QAH to axion insulator transition can also be understood by the Chalker–Coddington network model. We extract a critical exponent κ ~ 0.38 ± 0.02 in agreement with recent high-precision numerical results on the correlation length exponent of the Chalker–Coddington model at ν ~ 2.6, rather than the generally-accepted value of 2.33.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗