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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Mechanisms of Hysteresis and Reversibility across the Voltage-Driven Perovskite–Brownmillerite Transformation in Electrolyte-Gated Ultrathin La 0.5 Sr 0.5 CoO 3−δ

Perovskite cobaltites have emerged as archetypes for electrochemical control of materials properties in electrolyte-gate devices. Voltage-driven redox cycling can be performed between fully oxygenated perovskite and oxygen-vacancy-ordered brownmillerite phases, enabling exceptional modulation of the crystal structure, electronic transport, thermal transport, magnetism, and optical properties. The vast majority of studies, however, have focused heavily on the perovskite and brownmillerite end points. In contrast, here we focus on hysteresis and reversibility across the entire perovskite ↔ brownmillerite topotactic transformation, combining gate-voltage hysteresis loops, minor hysteresis loops, quantitative operando synchrotron X-ray diffraction, and temperature-dependent (magneto)transport, on ion-gel-gated ultrathin (10-unit-cell) epitaxial La 0.5 Sr 0.5 CoO 3-δ films. Further, gate-voltage hysteresis loops combined with operando diffraction reveal a wealth of new mechanistic findings, including asymmetric redox kinetics due to differing oxygen diffusivities in the two phases, nonmonotonic transformation rates due to the first-order nature of the transformation, and limits on reversibility due to first-cycle structural degradation. Minor loops additionally enable the first rational design of an optimal gate-voltage cycle. Combining this knowledge, we demonstrate state-of-the-art nonvolatile cycling of electronic and magnetic properties, encompassing >10 5 transport ON/OFF ratios at room temperature, and reversible metal-insulator-metal and ferromagnet-nonferromagnet-ferromagnet cycling, all at 10-unit-cell thickness with high room-temperature stability. This paves the way for future work to establish the ultimate cycling frequency and endurance of such devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Chemical Vapor Transformation of Lithium Metal: Mechanism and Enhanced Stability

Constructing a stable solid electrolyte interface (SEI) with high productivity and scalability is essential for the practical application of thin Li metal anodes. Here, in this work, we report a chemical vapor transformation (CVT) strategy in which Li metal is exposed to trimethylaluminum (TMA), inducing a rapid and spontaneous surface reaction that forms a robust, multilayered SEI. In situ quartz crystal microbalance (QCM) and quadrupole mass spectrometry (QMS), combined with ex situ X-ray photoelectron spectroscopy (XPS), UV Raman spectroscopy, and density functional theory (DFT) calculations, reveal that TMA removes the native passivation layer, reacts with Li metal, and drives a coupled bulk-surface transformation involving Li–Al interdiffusion. The resulting SEI exhibits a chemically graded structure consisting of an inner Li–Al alloy and an outer amorphous carbon layer formed via demethylation and ligand-exchange pathways. This modified surface exhibits significantly enhanced stability compared to that of bare Li in electrochemical cycling using liquid and solid-state electrolytes. This work unveils a unique surface-mediated bulk transformation mechanism for lithium metal and establishes CVT as a scalable and fundamentally distinct approach for the interfacial engineering of reactive metals.

Li metal↗
DOE OSTI2015

Influence of Substrate Temperature on the Transformation Front Velocities That Determine Thermal Stability of Vapor-Deposited Glasses

Stable organic glasses prepared by physical vapor deposition transform into the supercooled liquid via propagating fronts of molecular mobility, a mechanism different from that exhibited by glasses prepared by cooling the liquid. In this paper, we show that spectroscopic ellipsometry can directly observe this front-based mechanism in real time and explore how the velocity of the front depends upon the substrate temperature during deposition. For the model glass former indomethacin, we detect surface-initiated mobility fronts in glasses formed at substrate temperatures between 0.68T g and 0.94T g . At each of two annealing temperatures, the substrate temperature during deposition can change the transformation front velocity by a factor of 6, and these changes are imperfectly correlated with the density of the glass. We also observe substrate-initiated fronts at some substrate temperatures. By connecting with theoretical work, we are able to infer the relative mobilities of stable glasses prepared at different substrate temperatures. Finally, an understanding of the transformation behavior of vapor-deposited glasses may be relevant for extending the lifetime of organic semiconducting devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Probing the size and environment induced phase transformation in CdSe quantum dots

The structural and electronic properties of CdSe quantum dots in toluene and drop-casted on Si wafer were investigated by in-situ micro X-ray diffraction, X-ray photoelectron spectroscopy and UV-Vis absorption and emission spectroscopy. The in-situ micro diffraction data show that the CdSe quantum dots capped with TOPO or hexadecylamine (HDA) in toluene exhibit predominantly wurtzite crystal structure, which undergoes a phase transformation to zinc blende crystal structure following drop casting on Si and this phase transition increases with decreasing the size of the CdSe quantum dots. Decreasing the size of quantum dots also increases the Se vacancies that facilitate the phase transformation. The X-ray photoelectron spectra show a systematic increase in the core level binding energies of Cd 3d and Se 3d, the band gap and the Cd/Se ratio as the size of the quantum dots decreases from 6.6nm to 2.1nm. This is attributed to the quantum confinement of CdSe crystallites by the capping ligands in toluene which increases with decreasing the size of the quantum dots. However, drop-casting quantum dots on Si alter the density and arrangement of capping ligands and solvent molecules on the quantum dots which causes significant phase transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Pair distribution function-derived mechanism of a single-crystal to disordered to single-crystal transformation in a hemilabile metal-organic framework

Flexible metal-organic frameworks (MOFs) are materials of great current interest. A small class of MOFs show flexibility driven by reversible bonding rearrangements that lead directly to unusual properties. Cu-SIP-3 is a MOF based on the 5-sulfoisophthalate ligand, where the strong copper-carboxylate bonds ensure that the three-dimensional integrity of the structure is retained while allowing bonding changes to occur at the more weakly bonding sulfonate group leading to unusual properties such as the ultra-selective adsorption of only certain gases. While the integrity of the framework remains intact during bonding changes, crystalline order is not retained at all times during the transformations. X-Ray diffraction reveals that highly crystalline single crystals lose order during the transformation before regaining crystallinity once it is complete. Here we show how X-ray pair distribution function analysis can be used to reveal the mechanism of the transformations in Cu-SIP-3, identifying the sequence of atomic displacements that occur in the disordered phase. A similar approach reveals the underlying mechanism of Cu-SIP-3's ultra-selective gas adsorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Molecular insights into CO 2 -to-bicarbonate transformation in functionalized anion exchange ionomers for electrochemical separations

Bipolar membrane (BPM) electrochemical processes are a promising platform for carbon dioxide (CO 2 ) separations, but the molecular level thermodynamic and kinetic understanding of CO 2 -to-bicarbonate (HCO 3 − ) transformation remain poorly understood. This study employs a multiscale computational approach to systematically explore the adsorption and reactive transformation of CO 2 in five anion exchange ionomer systems. Classical molecular dynamics (MD) simulation results demonstrate that polymers with imidazolium groups significantly reduce CO 2 diffusion and enhance (OH − )–CO 2 interactions due to stronger electrostatic and π-interactions. Compared to the commonly used quaternary ammonium ionomers, imidazolium-functionalized ionomers show improved CO 2 proximity and interaction strength. Ab initio MD and density functional theory (DFT) calculations reveal that the benzyl-substituted imidazolium (IM-Ben) substantially reduces the energy barrier for HCO 3 − formation (∼72 meV lower) compared to the alkyl-substituted IM-nBu, while also mitigating imidazolium deprotonation under moderate hydration conditions. Transition state analysis shows IM-Ben forms more extensive hydrogen-bonding networks, which stabilize the transition state structure and contribute to a lower energy barrier for bicarbonate formation. These findings highlight the advantage of the adjacent benzyl moiety in enabling efficient CO 2 -to-bicarbonate transformation via hydrated hydroxide ion counterions, offering mechanistic insights and clear molecular design principles for optimizing anion exchange ionomers at bipolar membrane interfaces for electrochemical CO 2 separation applications.

Bipolar membranes, Reactive transformation of CO2,↗
DOE OSTI2012

Canonical transformations and Hamiltonian evolutionary systems

In many Lagrangian field theories, one has a Poisson bracket defined on the space of local functionals. We find necessary and sufficient conditions for a transformation on the space of local functionals to be canonical in three different cases. These three cases depend on the specific dimensions of the vector bundle of the theory and the associated Hamiltonian differential operator. We also show how a canonical transformation transforms a Hamiltonian evolutionary system and its conservation laws. Finally, we illustrate these ideas with three examples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Transformer ratio improvement for beam based plasma accelerators

Increasing the transformer ratio of wakefield accelerating systems improves the viability of present novel accelerating schemes. The use of asymmetric bunches to improve the transformer ratio of beam based plasma systems has been proposed for some time[1, 2] but suffered from lack appropriate beam creation systems. Recently these impediments have been overcome [3, 4] and the ability now exists to create bunches with current profiles shaped to overcome the symmetric beam limit of R {<=} 2. We present here work towards experiments designed to measure the transformer ratio of such beams, including theoretical models and simulations using VORPAL (a 3D capable PIC code) [5]. Specifically we discuss projects to be carried out in the quasi-nonlinear regime [6] at the UCLA Neptune Laboratory and the Accelerator Test Facility at Brookhaven National Lab.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

A gyro-gauge independent minimal guiding-center reduction by Lie-transforming the velocity vector field

We introduce a gyro-gauge independent formulation of a simplified guiding-center reduction, which removes the fast time-scale from particle dynamics by Lie-transforming the velocity vector field. This is close to Krylov-Bogoliubov method of averaging the equations of motion, although more geometric. At leading order, the Lie-transform consists in the generator of Larmor gyration, which can be explicitly inverted, while working with gauge-independent coordinates and operators, by using the physical gyro-angle as a (constrained) coordinate. This brings both the change of coordinates and the reduced dynamics of the minimal guiding-center reduction order by order in a Larmor radius expansion. The procedure is algorithmic and the reduction is systematically derived up to full second order, in a more straightforward way than when Lie-transforming the phase-space Lagrangian or averaging the equations of motion. The results write up some structures in the guiding-center expansion. Extensions and limitations of the method are considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Texture evolution during nitinol martensite detwinning and phase transformation

Nitinol has been widely used to make medical devices for years due to its unique shape memory and superelastic properties. However, the texture of the nitinol wires has been largely ignored due to inherent complexity. In this study, in situ synchrotron X-ray diffraction has been carried out during uniaxial tensile testing to investigate the texture evolution of the nitinol wires during martensite detwinning, variant reorientation, and phase transformation. It was found that the thermal martensitic nitinol wire comprised primarily an axial (1{sup ¯}20), (120), and (102)-fiber texture. Detwinning initially converted the (120) and (102) fibers to the (1{sup ¯}20) fiber and progressed to a (1{sup ¯}30)-fiber texture by rigid body rotation. At strains above 10%, the (1{sup ¯}30)-fiber was shifted to the (110) fiber by (21{sup ¯}0) deformation twinning. The austenitic wire exhibited an axial (334)-fiber, which transformed to the near-(1{sup ¯}30) martensite texture after the stress-induced phase transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Atmospheric pressure plasma jet with high-voltage power supply based on piezoelectric transformer

The dielectric barrier discharge plasma jet, an example of the nonthermal atmospheric pressure plasma jet (APPJ), generates low-temperature plasmas that are suitable for the atomization of volatile species and can also be served as an ionization source for ambient mass and ion mobility spectrometry. A new design of APPJ for mass spectrometry has been built in our group. In these plasma sources magnetic transformers (MTs) and inductors are typically used in power supplies but they present several drawbacks that are even more evident when dealing with high-voltage normally used in APPJs. To overcome these disadvantages, high frequency generators with the absence of MT are proposed in the literature. However, in the case of miniaturized APPJs these conventional power converters, built of ferromagnetic cores and inductors or by means of LC resonant tank circuits, are not so useful as piezoelectric transformer (PT) based power converters due to bulky components and small efficiency. We made and examined a novel atmospheric pressure plasma jet with PT supplier served as ionization source for ambient mass spectrometry, and especially mobile spectrometry where miniaturization, integration of components, and clean plasma are required. The objective of this paper is to describe the concept, design, and implementation of this miniaturized piezoelectric transformer-based atmospheric pressure plasma jet.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

An 8-GW long-pulse generator based on Tesla transformer and pulse forming network

A long-pulse generator TPG700L based on a Tesla transformer and a series pulse forming network (PFN) is constructed to generate intense electron beams for the purpose of high power microwave (HPM) generation. The TPG700L mainly consists of a 12-stage PFN, a built-in Tesla transformer in a pulse forming line, a three-electrode gas switch, a transmission line with a trigger, and a load. The Tesla transformer and the compact PFN are the key technologies for the development of the TPG700L. This generator can output electrical pulses with a width as long as 200 ns at a level of 8 GW and a repetition rate of 50 Hz. When used to drive a relative backward wave oscillator for HPM generation, the electrical pulse width is about 100 ns on a voltage level of 520 kV. Factors affecting the pulse waveform of the TPG700L are also discussed. At present, the TPG700L performs well for long-pulse HPM generation in our laboratory.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Wavelength-encoded tomography based on optical temporal Fourier transform

We propose and demonstrate a technique called wavelength-encoded tomography (WET) for non-invasive optical cross-sectional imaging, particularly beneficial in biological system. The WET utilizes time-lens to perform the optical Fourier transform, and the time-to-wavelength conversion generates a wavelength-encoded image of optical scattering from internal microstructures, analogous to the interferometery-based imaging such as optical coherence tomography. Optical Fourier transform, in principle, comes with twice as good axial resolution over the electrical Fourier transform, and will greatly simplify the digital signal processing after the data acquisition. As a proof-of-principle demonstration, a 150 -μm (ideally 36 μm) resolution is achieved based on a 7.5-nm bandwidth swept-pump, using a conventional optical spectrum analyzer. This approach can potentially achieve up to 100-MHz or even higher frame rate with some proven ultrafast spectrum analyzer. We believe that this technique is innovative towards the next-generation ultrafast optical tomographic imaging application.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Structural and phase transformation of apatite and quartz in the indentation process single crystals

Using the method of scanning and high-resolution electron microscopy, the zones of indentation by scratching for apatite and quartz single crystals were investigated. The textural, structural and phase transformations revealed have been conventionally ascribed to “deformation” and “diffusion” processes of plastic deformation. In zones of indentation by scratching of single crystals there have been two levels of structural transformations revealed, with a sharp boundary between them, at a stress equal to the theoretical ultimate stress limit (σ{sub TSL}). In the top zone of scratches, within the range of stress from the microhardness value H{sub s} up to the σ{sub TSL} value the substance undergoes profound structural and phase transformations. In the bed of scratches at the stress value lower than σ{sub TSL} values, single crystal fragmentation occurs with the formation of blocks and steps.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Anomalous magnetic configuration of Mn{sub 2}NiAl ribbon and the role of hybridization in the martensitic transformation of Mn{sub 50}Ni{sub 50−x}Al{sub x} ribbons

The magnetic configuration of Mn{sub 2}NiAl ribbon has been investigated. In contrast to Ni{sub 2}MnAl, the compound Mn{sub 2}NiAl with considerable disorder does exhibit ferromagnetism and, due to exchange interaction competition, both ferromagnetic and antiferromagnetic moment orientations can coexist between nearest neighbor Mn atoms. This is unexpected in Heusler alloys. Regarding the mechanism of the martensitic transformation in Mn{sub 50}Ni{sub 50−x}Al{sub x}, it is found that increasing the Al content results in an unusual change in the lattice constant, a decrease of the transformation entropy change, and enhancement of the calculated electron localization. These results indicate that the p-d covalent hybridization between Mn (or Ni) and Al atoms gradually increases at the expense of the d-d hybridization between Ni and Mn atoms. This leads to an increased stability of the austenite phase and a decrease of the martensitic transformation temperature. For 11 ≤ x ≤ 14, Mn{sub 50}Ni{sub 50−x}Al{sub x} ferromagnetic shape memory alloys are obtained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effects of phase transformation on the microstructures and magnetostriction of Fe-Ga and Fe-Ga-Zn ferromagnetic shape memory alloys

The phase transformation and magnetostriction of bulk Fe{sub 73}Ga{sub 27} and Fe{sub 73}Ga{sub 18}Zn{sub 9} (at. %) ferromagnetic shape memory alloys (FSMs) were investigated by transmission electron microscopy (TEM), x-ray diffraction (XRD), and a magnetostrictive-meter setup. For the Fe{sub 73}Ga{sub 27} FSM alloy solution treated at 1100 °C for 4 h and quenched in ice brine, the antiphase boundary segments of the D0{sub 3} domain were observed in the A2 (disordered) matrix, and the Fe{sub 73}Ga{sub 27} FSM alloy had an optimal magnetostriction (λ{sub ‖}{sup s }= 71 × 10{sup −6} and λ{sub ⊥}{sup s }= −31 × 10{sup −6}). In Fe{sub 73}Ga{sub 27} FSM alloy as-quenched, aged at 700 °C for 24 h, and furnace cooled, D0{sub 3} nanoclusters underwent phase transformation to an intermediate tetragonal phase (i.e., L1{sub 0}-like martensite) via Bain distortion, and finally L1{sub 2} (Fe{sub 3}Ga) structures precipitated, as observed by TEM and XRD. The L1{sub 0}-like martensite and L1{sub 2} phases in the aged Fe{sub 73}Ga{sub 27} FSM alloy drastically decreased the magnetostriction from positive to negative (λ{sub ‖}{sup s }= −20 × 10{sup −6} and λ{sub ⊥}{sup s }= −8 × 10{sup −6}). However, in Fe{sub 73}Ga{sub 18}Zn{sub 9} FSM alloy as-quenched and aged, the phase transformation of D0{sub 3} to an intermediate tetragonal martensite phase and precipitation of L1{sub 2} structures were not found. The results indicate that the aged Fe{sub 73}Ga{sub 18}Zn{sub 9} FSM alloy maintained stable magnetostriction (λ{sub ‖}{sup s }= 36 × 10{sup −6} and λ{sub ⊥}{sup s }= −31 × 10{sup −6}). Adding Zn can improve the ferromagnetic shape memory effect of aged Fe{sub 73}Ga{sub 18}Zn{sub 9} alloy, which may be useful in application of the alloy in high temperature environments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Atomic Gaussian type orbitals and their Fourier transforms via the Rayleigh expansion

Gaussian type orbitals (GTOs), which are one of the types of exponential type orbitals (ETOs), are used usually as basis functions in the multi-center atomic and molecular integrals to better understand physical and chemical properties of matter. In the Fourier transform method (FTM), basis functions have not simplicity to make mathematical operations, but their Fourier transforms are easier to use. In this work, with the help of FTM, Rayleigh expansion and some properties of unnormalized GTOs, we present new mathematical results for the Fourier transform of GTOs in terms of Laguerre polynomials, hypergeometric and Whittaker functions. Physical and analytical properties of GTOs are discussed and some numerical results have been given in a table. Finally, we compare our mathematical results with the other known literature results by using a computer program and details of evaluation are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗