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At least 937 records · Page 52

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DOE OSTI2024

Optimal thermodynamic conditions to minimize kinetic by-products in aqueous materials synthesis

Abstract Phase diagrams offer substantial predictive power for materials synthesis by identifying the stability regions of target phases. However, thermodynamic phase diagrams do not offer explicit information regarding the kinetic competitiveness of undesired by-product phases. Here we propose a quantitative and computable thermodynamic metric to identify synthesis conditions under which the propensity to form kinetically competing by-products is minimized. We hypothesize that thermodynamic competition is minimized when the difference in free energy between a target phase and the minimal energy of all other competing phases is maximized. We validate this hypothesis for aqueous materials synthesis through two empirical approaches: first, by analysing 331 aqueous synthesis recipes text-mined from the literature; and second, by systematic experimental synthesis of LiIn(IO 3 ) 4 and LiFePO 4 across a wide range of aqueous electrochemical conditions. Our results show that even for synthesis conditions that are within the stability region of a thermodynamic Pourbaix diagram, phase-pure synthesis occurs only when thermodynamic competition with undesired phases is minimized.

Wang, Zheren (ORCID:0000000227429451)↗

NASA NTRS1958

Experimental Determination of Effects of Frequency and Amplitude on the Lateral Stability Derivatives for a Delta, a Swept, and Unswept Wing Oscillating in Yaw

Three wing models were oscillated in yaw about their vertical axes to determine the effects of systematic variations of frequency and amplitude of oscillation on the in-phase and out-of-phase combination lateral stability derivatives resulting from this motion. The tests were made at low speeds for a 60 degree delta wing, a 45 degree swept wing, and an unswept wing; the swept and unswept wings had aspect ratios of 4. The results indicate that large changes in the magnitude of the stability derivatives due to the variation of frequency occur at high angles of attack, particularly for the delta wing. The greatest variations of the derivatives with frequency take place for the lowest frequencies of oscillation; at the higher frequencies, the effects of frequency are smaller and the derivatives become more linear with angle of attack. Effects of amplitude of oscillation on the stability derivatives for delta wings were evident for certain high angles of attack and for the lowest frequencies of oscillation. As the frequency became high, the amplitude effects tended to disappear.

Fisher, Lewis R↗

DOE OSTI2024

Phase transition kinetics of superionic H2O ice phases revealed by Megahertz X-ray free-electron laser-heating experiments

Abstract H 2 O transforms to two forms of superionic (SI) ice at high pressures and temperatures, which contain highly mobile protons within a solid oxygen sublattice. Yet the stability field of both phases remains debated. Here, we present the results of an ultrafast X-ray heating study utilizing MHz pulse trains produced by the European X-ray Free Electron Laser to create high temperature states of H 2 O, which were probed using X-ray diffraction during dynamic cooling. We confirm an isostructural transition during heating in the 26-69 GPa range, consistent with the formation of SI-bcc. In contrast to prior work, SI-fcc was observed exclusively above ~50 GPa, despite evidence of melting at lower pressures. The absence of SI-fcc in lower pressure runs is attributed to short heating timescales and the pressure-temperature path induced by the pump-probe heating scheme in which H 2 O was heated above its melting temperature before the observation of quenched crystalline states, based on the earlier theoretical prediction that SI-bcc nucleates more readily from the fluid than SI-fcc. Our results may have implications for the stability of SI phases in ice-rich planets, for example during dynamic freezing, where the preferential crystallization of SI-bcc may result in distinct physical properties across mantle ice layers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2014

Trajectory Design for the Transiting Exoplanet Survey Satellite

The Transiting Exoplanet Survey Satellite (TESS) is a National Aeronautics and Space Administration (NASA) mission, scheduled to be launched in 2017. TESS will travel in a highly eccentric orbit around Earth, with initial perigee radius near 17 Earth radii (Re) and apogee radius near 59 Re. The orbit period is near 2:1 resonance with the Moon, with apogee nearly 90 degrees out-of-phase with the Moon, in a configuration that has been shown to be operationally stable. TESS will execute phasing loops followed by a lunar flyby, with a final maneuver to achieve 2:1 resonance with the Moon. The goals of a resonant orbit with long-term stability, short eclipses and limited oscillations of perigee present significant challenges to the trajectory design. To rapidly assess launch opportunities, we adapted the Schematics Window Methodology (SWM76) launch window analysis tool to assess the TESS mission constraints. To understand the long-term dynamics of such a resonant orbit in the Earth-Moon system we employed Dynamical Systems Theory in the Circular Restricted 3-Body Problem (CR3BP). For precise trajectory analysis we use a high-fidelity model and multiple shooting in the General Mission Analysis Tool (GMAT) to optimize the maneuver delta-V and meet mission constraints. Finally we describe how the techniques we have developed can be applied to missions with similar requirements. Keywords: resonant orbit, stability, lunar flyby, phasing loops, trajectory optimization

Stationkeepting↗

DOE OSTI2020

Measurements of a 2.1 MeV H− beam with an Allison scanner

Transverse 2D phase space distributions of a 2.1 MeV, 5 mA H− beam are measured at the Proton Improvement Plan II Injector Test accelerator at Fermilab with an Allison scanner. This paper describes the design, calibration, and performance of the scanner along with the main results from beam measurements. Analyses of the recorded phase portraits are performed primarily in action-phase coordinates. The stability of the action under linear optics makes it easier to compare measurements taken under different beamline conditions. The amplitude of a single measured point (“pixel”) is proportional to the phase density in the corresponding portion of the beam. When the Twiss parameters are calculated using only the high-phase density part of the beam, the pixel amplitude in the beam core is found to be decreasing approximately exponentially with action and to be phase-independent. Outside of the core, the amplitudes decrease with action at a slower rate than in the core. This “tail” comprises 10%–30% of the beam, with 0.1% of the total measured intensity extending beyond action 10–20 times larger than the rms emittance. The transition from the core to the tail is accompanied by the appearance of two “branches” that are separated in phase and extend beyond the core. A set of selected measurements shows that there is no measurable emittance dilution along the beamline; the beam parameters are practically constant over a 0.5 ms pulse; and scraping in various parts of the beamline is an effective way to decrease the transverse tails by removing the branches.

Richard, C. (ORCID:000000029891135X)↗

NASA NTRS1992

Microstructural transitions during containerless processing of undercooled Fe-Ni alloys

In order to identify the possible hierarchy of microstructural pathways and transitions, a systematic evaluation of the microstructural evolution in undercooled Fe-Ni alloys was performed on uniformly processed samples covering seven orders of magnitude in volume. At appropriate undercooling levels, alternate solidification pathways become thermodynamically possible and metastable product structures can result from the operation of competitive solidification kinetics. For thermal history evaluation, a heat flow analysis was applied and tested with large Fe-Ni alloy particles (1 to 3 mm) to assess undercooling potential. Alloy powders (10 to 150 microns), with large liquid undercoolings, were studied under the same composition and processing conditions to evaluate the solidification kinetics and microstructural evolution, including fcc/bcc phase selection and the thermal stability of a retained metastable bcc phase. The identification of microstructural transitions with controlled variations in sample size and composition during containerless solidification processing was used to develop a microstructure map which delineates regimes of structural evolutions and provides a unified analysis of experimental observations in the Fe-Ni system.

Thoma, D. J.↗

DOE OSTI2025

Controlling Interlayer Disorder Toward Reversible Phase Transition in a Layered Sodium Manganese Oxide Cathode

Sodium manganese oxides are promising Na-ion battery cathodes but they suffer from irreversible phase transitions during electrochemical reactions. Most strategies to date have aimed to suppress the phase transitions by stabilizing their layered structures through limiting the content of extractable Na + . Here, we conversely increase atomic disorder in the Na-birnessite, a layered sodium manganese oxide, and thereby modulate its phase transition behavior toward improved electrochemical reversibility. Our study reveals that Mn vacancies and Mn migrated into the interlayer affect interlayer local environment of Na + and water molecules consequently enhancing Na + mobility. We observe better capacity retention for disordered “D-Na-birnessite”, which undergoes a reversible phase transition from the birnessite-type structure to an O′3-type α-Na x MnO 2 -like structure through another intermediate metastable birnessite-type phase. In conclusion, this research highlights the positive effects of atomic disorder to regulate phase transition routes for achieving superior electrochemical reversibility, finally paving the way to overcoming the limits of layered oxide cathodes.

Kang, Seongkoo [Korea Univ., Seoul, (Korea, Republ↗

DOE OSTI2023

Structure and Electrochemical Properties of Bronze Phase Materials Containing Two Transition Metals

Bronze phase transition-metal oxides have recently attracted attention as high-rate lithium-ion battery anode materials. Their crystal structures are distinguished by large tunnels and an open framework, facilitating lithium-ion diffusion and high-rate charge–discharge properties. The presence of two transition metals also offers a route to achieve high energy density from multielectron redox. In this paper, we report the chemistry, structure, and electrochemical properties of two different bronze phase compositions having the same stoichiometry: W 3 Nb 2 O 14 and Mo 3 Nb 2 O 14 . These materials provide insight into how the transition metals affect the electrochemical behavior and structural stability of bronze phase materials. Mo 3 Nb 2 O 14 exhibits greater than 1 electron redox per transition metal leading to lithium capacities above 200 mAh g –1 at C/2 but is unable to maintain this high capacity at high rates due to incomplete Mo redox reactions. In contrast, W 3 Nb 2 O14 exhibits reversible redox reactions and retains its open structure on cycling. This study highlights the potential of bronze phase materials containing two transition metals to exhibit fast charging properties with a high energy density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Controlling the Phase Transition in CsPbI 3 Nanowires

Cesium lead iodide (CsPbI 3 ) is a promising semiconductor with a suitable band gap for optoelectronic devices. CsPbI 3 has a metastable perovskite phase that undergoes a phase transition into an unfavorable nonperovskite phase in an ambient environment. This phase transition changes the optoelectronic properties of CsPbI 3 and hinders its potential for device applications. Therefore, it is of central importance to understand the kinetics of such instability and develop strategies to control and stabilize the perovskite phase. Here, we use ultralong CsPbI 3 nanowires as a model platform to investigate the phase transition kinetics. Our results depict the role of environmental stressors (moisture and temperature) in controlling the phase transition dynamics of CsPbI 3 , which can serve as guiding principles for future phase transition studies and the design of related photovoltaics. Furthermore, we demonstrate the controllability of phase propagation on individual nanowires by varying the moisture level and temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Thermodynamics of grain-boundary phases

The past decade has seen a significant increase in research efforts aimed at understanding the thermodynamics of low-dimensional phases existing in many materials systems, ranging from two-dimensional materials to core regions of extended defects in crystalline solids. We review the current status of theoretical, computational, and experimental research on the “defect phases,” focusing on grain boundaries (GBs) in elemental and multicomponent polycrystalline materials. After reviewing the generalized concept of a phase of any dimensionality, we discuss recent progress in atomistic computer simulations of GB phase transformations and phase coexistences, including the observation of one-dimensional defects separating GB phases (defects in defects). Computational predictions compare well with experimental observations of multiple GB phases and segregation-induced phase transformations. An intriguing open question of GB thermodynamics is whether the GB free energy can be driven to a zero value by increasing solute segregation. We review recent efforts to understand this ultimate thermodynamic stabilization of GB phases and the possible polycrystalline microstructures that may arise. An outlook for future research in the field is discussed.

Materials science↗

DOE OSTI2025

Fermilab PIP-II Master Oscillator and Precision Reference Line Design and Construction

The phase averaging reference line system pro- vides the RF phase reference, LO and clock sig- nals to the LLRF and other accelerator sub- systems. The PIP-II linac has RF systems at three frequencies – 162.5 MHz, 325 MHz and 650 MHz. A temperature-stabilized, low-phase- noise oscillator is used as the master oscil- lator. Phase reference signals at 162.5 MHz, 325 MHz, and 650 MHz, along with LO signals at 182.5 MHz, 345 MHz, 670 MHz and LLRF clocks at 1320 MHz and 1300 MHz, are generated in temperature-controlled RF modules at each fre- quency section. A phase reference from each module travels to the next section, where it is doubled to produce required frequencies. The reference also travels alongside the accelerating cavities in the tunnel, allowing cavity probe and reference cables to temperature track and reduce measurement errors from temperature changes or phase drift.

Syed, Ahmed [Fermilab]↗

DOE OSTI2025

Master Oscillator and Phase Reference Line Design for the PIP-II Linac

The phase averaging reference line system provides the RF phase reference, LO and clock signals to the LLRF and other accelerator sub-systems. The PIP-II linac has RF systems at three frequencies - 162.5 MHz, 325 MHz and 650 MHz. A temperature-stabilized, low-phase-noise oscillator is used as the master oscillator. Phase reference signals at 162.5 MHz, 325 MHz, and 650 MHz, along with LO signals at 182.5 MHz, 345 MHz, 670 MHz and LLRF clocks at 1320 MHz and 1300 MHz, are generated in temperature-controlled RF modules at each frequency section. A phase reference from each module travels to the next section, where it is doubled to produce required frequencies. The reference also travels alongside the accelerating cavities in the tunnel, allowing cavity probe and reference cables to temperature track and reduce measurement errors from temperature changes or phase drift.

Syed, A. [Fermilab]↗

DOE OSTI2020

Doping effect of Al in LLZO

Lithium ion batteries have become a common use in most electronic devices and transportation. However, the use of liquid electrolytes poses a serious safe hazard due to their high flammability. The narrow operating temperature and voltage windows also limit further improvement of the energy density.Solid-state lithium batteries with the use of more stable and safer solid electrolyte have garnered much attention and could be the future choice for battery technology. A promising potential candidate for the solid electrolyte component is the garnet type Li 7 La 3 Zr 2 O 12 (LLZO) ceramic material since it possesses high ionic conductivity at room temperature and enables the use of high capacity lithium anode and high voltage/capacity cathodes.However, to form the stable cubic phase of LLZO and high densification,high sintering temperatures above 1100°C is typically required, which causes Lithium loss of the system.Many studieshave been taken to dop LLZO with various precursors such as Ga, Ta, and Al to stabilize the cubic structure and reduce calcination temperature, while the doping effect on sintering densification is still unclear. In this study Al doping along with ball milling were explored to stabilize the cubic phase of LLZO and improve densification, while reducing the amount of impurity phases. Samples were synthesized from the precursors Li 2 CO 3 , Al 2 O 3 , La 2 O 3 , and ZrO 2 by ball milling followed by heat treatment for 12 hours at 1000°C. XRD with Rietveld fitting was used to determine the two phases of LLZO (cubic, tetragonal) and other possible secondary phases. Furthermore,SEM with top and cross sectional views was conducted to investigate the morphology and microstructure of sintered pellets.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Observation of spontaneous ferromagnetism in a two-dimensional electron system

Significance Ground states of low-disorder, interacting, dilute electron systems are of fundamental interest in understanding electron–electron interaction phenomena. Our experimental data on a clean two-dimensional electron system reveal a sequence of transitions as the density is lowered. Starting from high densities, we observe a transition from a metallic state to an exotic insulating phase that is stabilized by disorder and interaction. As we further lower the density, we observe signs of a spontaneous transition to a ferromagnetic ground state and then to a strongly insulating state whose characteristics suggest that it is a pinned solid phase, possibly a (ferromagnetic) Wigner solid. We also find that the onset of ferromagnetism can be controlled by tuning the electrons’ valley degree of freedom.

2D electron system↗

DOE OSTI2023

Decoding Zeolite Crystallization and Stage III in Nuclear Waste Glasses by Coupled Modeling and Experiments

Under specific conditions of pH and temperature, nuclear waste immobilization borosilicate glasses may exhibit a sudden acceleration in their corrosion kinetics (stage III)—a behavior that has been associated with the formation of zeolite crystals. Such accelerated dissolution may compromise the integrity of nuclear wasteforms placed in geological depositories. However, thus far, none of the available models is able to predict the thermodynamic propensity and kinetics of zeolite precipitation as a function of the solution conditions due to (i) a lack of fundamental knowledge regarding the nucleation & growth mechanisms of zeolitic phases, (ii) uncertainty regarding the compositions (types) of zeolites that may form and the rate-limiting step in their precipitation as a function of the solution conditions, and (iii) the complexities that arise due to the vast parametric space (i.e., solution chemistry, temperature, number of secondary phases, etc.) that encompass these systems under conditions of environmental exposure. To resolve these challenges, this project aimed to unambiguously identify the thermodynamic propensity for zeolite precipitation and the kinetics thereof as a function of the solution conditions (composition, pH, and temperature). To achieve this goal: 1) We identified the solution conditions and zeolite phases relevant to nuclear glass dissolution. 2) We performed a series of ab initio molecular dynamics (AIMD) simulations to compute the thermodynamic properties of a group of characteristic zeolites that features a large range of compositions, various hydration levels, a wide range of framework structures, and partial atomic site occupancies. 3) We released a first-of-a-kind self-consistent thermodynamic database that can be used to assess the kinetics and the stability fields of zeolitic phases within a Gibbs energy minimization (GEM) framework. 4) We developed a robust geochemical modeling method allowing us to predict the stability of secondary phases (including zeolites, calcium–silicate–hydrate gels, and clays) upon the dissolution of nuclear waste immobilization glasses. 5) We introduced a model that predicts the dissolution kinetics of a series of borosilicate nuclear waste immobilization glasses in terms of the topology of their atomic network. 6) We investigated the roles of the solution composition on the crystallization kinetics of phillipsite zeolites and tobermorite silicate hydrates. Via PNNL’s collaboration and engagement, this project directly supports DOE’s nuclear waste immobilization activities by offering a technical, science-based foundation that will (i) facilitate predictions of the long-term corrosion rates and extents of existing nuclear waste immobilization glasses to help ensure safe and successful vitrification operations, (ii) inform the development of advanced glass formulations with enhanced durability, and, (iii) enable cost-savings that result from making more decisive and hence less conservative predictions while offering higher levels of nuclear waste embedment in smaller, more compact glass volumes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1985

The use of active controls to augment rotor/fuselage stability

The use of active blade pitch control to increase helicopter rotor/body damping is studied. Control is introduced through a conventional nonrotating swashplate. State variable feedback of rotor and body states is used. Feedback parameters include cyclic rotor flap and lead-lag states, and body pitch and roll rotations. The use of position, rate, and acceleration feedback is studied for the various state variables. In particular, the influence of the closed loop feedback gain and phase on system stability is investigated. For the rotor/body configuration analyzed, rotor cyclic inplane motion and body roll-rate and roll-acceleration feedback can considerably augment system damping levels and eliminate ground resonance instabilities. Scheduling of the feedback state, phase, and gain with rotor rotation speed can be used to maximize the damping augmentation. This increase in lead-lag damping can be accomplished without altering any of the system modal frequencies. Investigating various rotor design parameters (effective hinge offset, blade precone, blade flap stiffness) indicates that active control for augmenting rotor/body damping will be particularly powerful for hingeless and bearingless rotor hubs.

Straub, F. K.↗

NASA NTRS1985

The use of active controls to augment rotor/fuselage stability

Straub, F. K.↗

NASA NTRS1984

The system design of a rubidium maser frequency standard

The Rubidium Maser Frequency Standard is a precision frequency source with excellent short-term stability. A type PBR-II Rb maser frequency standard was developed by the Beijing Institute of Radio Metrology and Measurement (BIRMM). The time-domain frequency stability (two-sample variance) of this frequency standard is less than 1/5 times 10 to the 13th power for t=10ms yields 1.0s, fh=1.0 KHz. Two PBR-II frequency standards were used as reference frequency sources in a frequency stability measurement system. Some important system characteristics for the PBR-II Rb maser frequency standard such as phase noise and frequency stability transfer characteristics are discussed. Furthermore, the design of the frequency standard for optimum frequency stability of the output signal; the choice of a voltage controlled crystal oscillator for the frequency standard; the design of the phase-locked loop; and the frequency stability test results on the PBR-II are discussed.

Xiong, C. X.↗