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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
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↗
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 OSTI2014

Oscillator strengths and transition probabilities from the Breit–Pauli R-matrix method: Ne IV

The atomic parameters–oscillator strengths, line strengths, radiative decay rates (A), and lifetimes–for fine structure transitions of electric dipole (E1) type for the astrophysically abundant ion Ne IV are presented. The results include 868 fine structure levels with n≤ 10, l≤ 9, and 1/2≤J≤ 19/2 of even and odd parities, and the corresponding 83,767 E1 transitions. The calculations were carried out using the relativistic Breit–Pauli R-matrix method in the close coupling approximation. The transitions have been identified spectroscopically using an algorithm based on quantum defect analysis and other criteria. The calculated energies agree with the 103 observed and identified energies to within 3% or better for most of the levels. Some larger differences are also noted. The A-values show good to fair agreement with the very limited number of available transitions in the table compiled by NIST, but show very good agreement with the latest published multi-configuration Hartree–Fock calculations. The present transitions should be useful for diagnostics as well as for precise and complete spectral modeling in the soft X-ray to infra-red regions of astrophysical and laboratory plasmas. -- Highlights: •The first application of BPRM method for accurate E1 transitions in Ne IV is reported. •Amount of atomic data (n going up to 10) is complete for most practical applications. •The calculated energies are in very good agreement with most observed levels. •Very good agreement of A-values and lifetimes with other relativistic calculations. •The results should provide precise nebular abundances, chemical evolution etc.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
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 OSTI2014

VO{sub 2} (A): Reinvestigation of crystal structure, phase transition and crystal growth mechanisms

Well crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal reaction in the presence of V{sub 2}O{sub 5} and oxalic acid. With the advantage of high crystalline samples, we propose P4/ncc as an appropriate space group at room temperature. From morphological studies, we found that the oriented attachment and layer by layer growth mechanisms are responsible for the formation of VO{sub 2} (A) micro rods. The structural and electronic transitions in VO{sub 2} (A) are strongly first order in nature, and a marked difference between the structural transition temperatures and electronic transitions temperature was evidenced. The reversible intra- (LTP-A to HTP-A) and irreversible inter- (HTP-A to VO{sub 2} (M1)) structural phase transformations were studied by in-situ powder X-ray diffraction. Attempts to increase the size of the VO{sub 2} (A) microrods are presented and the possible formation steps for the flower-like morphologies of VO{sub 2} (M1) are described. - Graphical abstract: Using a single step and template free hydrothermal synthesis, well crystallized VO{sub 2} (A) microrods were prepared and the P4/ncc space group was assigned to the room temperature crystal structure. Reversible and irreversible phase transitions among different VO{sub 2} polymorphs were identified and their progressive nature was highlighted. Attempts to increase the microrods size, involving layer by layer formation mechanisms, are presented. - Highlights: • Highly crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal process. • The P4/ncc space group was determined for VO{sub 2} (A) at room temperature. • The electronic structure and progressive nature of the structural phase transition were investigated. • A weak coupling between structural and electronic phase transitions was identified. • Different crystallite morphologies were discussed in relation with growth mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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↗
DOE OSTI2013

Correlation between oxygen adsorption energy and electronic structure of transition metal macrocyclic complexes

Oxygen adsorption energy is directly relevant to the catalytic activity of electrocatalysts for oxygen reduction reaction (ORR). In this study, we established the correlation between the O{sub 2} adsorption energy and the electronic structure of transition metal macrocyclic complexes which exhibit activity for ORR. To this end, we have predicted the molecular and electronic structures of a series of transition metal macrocyclic complexes with planar N{sub 4} chelation, as well as the molecular and electronic structures for the O{sub 2} adsorption on these macrocyclic molecules, using the density functional theory calculation method. We found that the calculated adsorption energy of O{sub 2} on the transition metal macrocyclic complexes was linearly related to the average position (relative to the lowest unoccupied molecular orbital of the macrocyclic complexes) of the non-bonding d orbitals (d{sub z{sup 2}}, d{sub xy}, d{sub xz}, and d{sub yz}) which belong to the central transition metal atom. Importantly, our results suggest that varying the energy level of the non-bonding d orbitals through changing the central transition metal atom and/or peripheral ligand groups could be an effective way to tuning their O{sub 2} adsorption energy for enhancing the ORR activity of transition metal macrocyclic complex catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Surface charge sensing by altering the phase transition in VO{sub 2}

Detection of surface charges has various applications in medicine, electronics, biotechnology, etc. The source of surface charge induction may range from simple charge-polarized molecules like water to complicated proteins. It was recently discovered that surface charge accumulation can alter the temperature at which VO{sub 2} undergoes a Mott transition. Here, we deposited polar molecules onto the surface of two-terminal thin-film VO{sub 2} lateral devices and monitored the joule-heating-driven Mott transition, or conductance switching. We observed that the power required to induce the conductance switching reduced upon treatment with polar molecules and, using in-situ blackbody-emission direct measurement of local temperature, we show that this reduction in power was accompanied by reduction in the Mott transition temperature. Further evidence suggested that this effect has specificity to the nature of the species used to induce surface charges. Using x-ray absorption spectroscopy, we also show that there is no detectable change in oxidation state of vanadium or structural phase in the bulk of the 40 nm VO{sub 2} thin-film even as the phase transition temperature is reduced by up to 20 K by the polar molecules. The ability to alter the phase transition parameters by depositing polar molecules suggests a potential application in sensing surface charges of different origins and this set of results also highlights interesting aspects of the phase transition in VO{sub 2}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Effect of geometry and composition on the intraband transitions of holes in quantum dots

The effect of shape and size anisotropy on unipolar intraband transitions of holes in quantum dots (QDs) is studied. The optical matrix elements are calculated for transitions of holes in valence band. To get the optical matrix elements, energy eigenvalues and eigenvectors are calculated using 4 × 4 Luttinger Hamiltonian in the effective mass approximation. The formulation is applied to InGaAs/GaAs QD with parabolic confinement potential in xy-plane. The optical matrix elements for intraband hole transitions are calculated for x and y polarised light. The transitions are considered from ground state to other excited states. The effect of In concentration on optical matrix elements is also investigated. It is important to note that the transitions of holes are governed by the character of initial and final states for different light polarisations that give specific transition selection rules. It is found that the polarisation is strongly dependent on the in-plane anisotropy of the QDs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗