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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Interplay of Mechanochemistry and Material Processes in the Graphite to Diamond Phase Transformation

The manifestation of intramolecular strains in covalent systems is widely known to accelerate chemical reactions and open alternative reaction paths. This process is moderately well understood for isolated molecules and unimolecular processes. However, in condensed matter processes such as phase transformations, material properties and structure may influence typical mechanochemical effects. Therefore, we utilize steered molecular dynamics to induce out of plane strains in graphite and compress the system under a constant strain rate to induce phase transformation. We show that the out of plane strain allows phase transformations to initiate at small amounts of compressive strain. Yet, in contrast to typical mechanochemical results, the sum of compressive and out of plane work needed to form a diamond has a local minimum due to altered defect formation processes during phase transformation. Additionally, these altered processes slow the kinetics of the phase transformation, taking longer from initiation to total material transformation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Imaging the Phase Transformation in Single Particles of Lithium Titanate Anode for Lithium-ion Batteries

Lithium uptake and release in lithium titanate (LTO) anode materials during a discharge and charge cycle is one of the fundamental processes of a Lithium-ion battery (LIB), still not fully understood at the microscopic level.During discharge cycle, LTO undergoes a phase transformation between Li 4 Ti 5 O 12 and Li 7 Ti 5 O 12 states within a cubic crystal lattice. To reveal the details of the microscopic mechanism,it is necessary to track the sequence of phase transformation sat different discharge/charge states under operating conditions.Here we use in-situ Bragg Coherent Diffraction Imaging (BCDI) and in-situ X-ray diffraction (XRD) experiments to examine the lithium insertion-induced materials phase transformation within a single LTO particle anda bulk battery analogue,respectively. BCDI analysis from (111) Bragg peak, shows the two-phase transformation manifesting as a distinct image phase modulation within a single LTO nanoparticle occurring in the middle of the discharge region then subsiding towards the end of the discharge cycle. We observe the biggest phase variation at the two-phase stage,indicating the formation of phase domains of 200 nm in size during the discharge process. Additionally, we also observe a lattice contraction of >0.2% in a single LTO nanoparticle at the (400) Bragg peak measurement, larger than that in the corresponding bulk material. Our observation of this phase transformation at a single particle level has implications for the understanding of the microscopic/mesoscale picture of the phase transformation in anode and cathode LIBs materials.

25 ENERGY STORAGE↗
DOE OSTI2026

Nanocrystal Geometry Governs Phase Transformation Pathways in Palladium Hydride

Pathways and structural dynamics of phase transformations impact performance of materials in energy and information storage technologies. Palladium hydride (PdH x ) nanocrystals are an ideal model system for studying solute-induced phase transformations, where elastic energy from lattice mismatch between α-PdH x and β-PdH x phases is often considered a key to determining the transformation pathways. α/β-PdH x interfacial elastic energy is affected by the confined geometry of a nanocrystal. However, how nanocrystal geometry influences phase transformation pathways is largely unknown. Using in situ liquid phase transmission electron microscopy, we directly visualize hydrogenation in Pd nanocrystals with two geometries, a nanocube and a hexagonal nanoplate. Both follow similar sequences of an initially curved nucleus, interface flattening, and reverse-stage nucleation; however, their evolving α/β-PdH x interfaces exhibit geometry-dependent crystallographic alignments. In nanocubes, {100}-aligned configurations conform to static elastic energy ordering, representing a pathway that maintains a local mechanical equilibrium, whereas nanoplates display both {110}- and {211}-aligned interfaces. Theoretical simulations show that geometry determines the accessibility of alternative phase transformation pathways as the system is driven far from equilibrium during hydrogenation. In conclusion, these findings identify geometry as a fundamental parameter for directing phase transformation pathways, offering design principles for accessing atypical configurations and improving properties of intercalation-based devices.

Lee, Daewon [Lawrence Berkeley National Laboratory↗
DOE OSTI2024

Dynamic Transformation of High-Architectural Nanocrystal Superlattices upon Solvent Molecule Exposure

The cluster-based body-centered-cubic superlattice (cBCC SL) represents one of the most complicated structures among reported nanocrystal assemblies, comprised of 72 truncated tetrahedral quantum dots per unit cell. Our previous report revealed that truncated tetrahedral quantum dots within cBCC SLs possessed highly controlled translational and orientational order owing to an unusual energetic landscape based on the balancing of entropic and enthalpic contributions during the assembly process. However, the cBCC SL’s structural transformability and mechanical properties, uniquely originating from such complicated nanostructures, have yet to be investigated. Herein, we report that cBCC SLs can undergo dynamic transformation to face-centered-cubic SLs in response to post-assembly molecular exposure. We monitored the dynamic transformation process using in situ synchrotron-based small-angle X-ray scattering, revealing a dynamic transformation involving multiple steps underpinned by interactions between incoming molecules and TTQDs’ surface ligands. Furthermore, our mechanistic study demonstrated that the precise configuration of TTQDs’ ligand molecules in cBCC SLs was key to their high structural transformability and unique jelly-like soft mechanical properties. While ligand molecular configurations in nanocrystal SLs are often considered minor features, our findings emphasize their significance in controlling weak van der Waals interactions between nanocrystals within assembled SLs, leading to previously unremarked superstructural transformability and unique mechanical properties. Finally, our findings promote a facile route toward further creation of soft materials, nanorobotics, and out-of-equilibrium assemblies based on nanocrystal building blocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Three-dimensional imaging of dislocation dynamics during the hydriding phase transformation

Crystallographic imperfections can significantly alter material properties and responses to external stimuli, including solute induced phase transformations and crystal growth and dissolution . Despite recent progress in imaging defects using both electron and x-ray techniques, in situ three-dimensional imaging studies of defect dynamics, necessary to understand and engineer nanoscale processes, remains challenging. Here, we report in situ three-dimensional imaging of defect dynamics during the hydriding phase transformation of individual palladium nanocrystals by Bragg Coherent Diffractive Imaging (BCDI) . During constant pressure experiments, we observed that the phase transformation begins after the nucleation of dislocations in large (300 nm) particles. The 3D dislocation network shows that dislocations are close to the phase boundary. The 3D phase morphology resolved by BCDI suggests that the hydrogen-rich phase is more similar to a spherical cap on the hydrogen-poor phase than the core-shell model commonly assumed. We substantiate this conclusion using 3D phase field modeling and demonstrate how phase morphology affects the critical size for dislocation nucleation. We determine the size dependence of the transformation pressure for large (150-300 nm) palladium nanocrystals using variable pressure experiments. Our results reveal a pathway for solute induced structural phase transformations in nanocrystals and demonstrate BCDI as a novel method for understanding dislocation dynamics in phase transforming systems at the nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Propagation topography of redox phase transformations in heterogeneous layered oxide cathode materials

Redox phase transformations are relevant to a number of metrics pertaining to the electrochemical performance of batteries. These phase transformations deviate from and are more complicated than the conventional theory of phase nucleation and propagation, owing to simultaneous changes of cationic and anionic valence states as well as the polycrystalline nature of battery materials. Herein, we propose an integrative approach of mapping valence states and constructing chemical topographies to investigate the redox phase transformation in polycrystalline layered oxide cathode materials under thermal abuse conditions. We discover that, in addition to the three-dimensional heterogeneous phase transformation, there is a mesoscale evolution of local valence curvatures in valence state topographies. The relative probability of negative and positive local valence curvatures alternates during the layered-to-spinel/rocksalt phase transformation. In conclusion, the implementation of our method can potentially provide a universal approach to study phase transformation behaviors in battery materials and beyond.

25 ENERGY STORAGE↗
DOE OSTI2020

Emergent electric field control of phase transformation in oxide superlattices

Electric fields can transform materials with respect to their structure and properties, enabling various applications ranging from batteries to spintronics. Recently electrolytic gating, which can generate large electric fields and voltage-driven ion transfer, has been identified as a powerful means to achieve electric-field-controlled phase transformations. The class of transition metal oxides provide many potential candidates that present a strong response under electrolytic gating. However, very few show a reversible structural transformation at room-temperature. Here, we report the realization of a digitally synthesized transition metal oxide that shows a reversible, electric-field-controlled transformation between distinct crystalline phases at room-temperature. In superlattices comprised of alternating one-unit-cell of SrIrO 3 and La 0.2 Sr 0.8 MnO 3 , we find a reversible phase transformation with a 7% lattice change and dramatic modulation in chemical, electronic, magnetic and optical properties, mediated by the reversible transfer of oxygen and hydrogen ions. Strikingly, this phase transformation is absent in the constituent oxides, solid solutions and larger period superlattices. Our findings open up this class of materials for voltage-controlled functionality.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Cascading phase transformations in high carbon steel resulting in the formation of inverse bainite: An atomic scale investigation

Atom probe tomography (APT) has been implemented to understand the redistribution of solutes during the isothermal cascading phase transformations from supersaturated austenite resulting in the formation of inverse bainite. Different cascading reactions resulting in the formation of inverse bainite, namely the cementite midrib formation, ferrite formation, secondary cementite formation, and the degenerated microstructure of inverse bainite have been studied in detail. Solute profiles across the different transformation interfaces indicate Negligible Partitioning Local Equilibrium (NPLE) type growth kinetics for cementite midrib, whereas a transition in growth kinetics from Para Equilibrium (PE) to Negligible Partitioning Local Equilibrium (NPLE) is observed for secondary cementite and ferrite transformation. The results demonstrate a strong indication that the inverse bainitic transformation occurs as a consequence of individual cascading phase transformations starting from parent austenite, and the transformation of inverse bainite occurs in a similar manner to Widmanstatten ferrite/bainitic ferrite with carbon diffusion-controlled growth, and without any reconstructive or long-range diffusion of substitutional solutes.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Transformation of engineered nanomaterials through the prism of silver sulfidation

Understanding the structure transformation of engineered nanomaterials (ENMs) is a grand measurement challenge, which impacts many aspects of ENMs applications, such as their efficacy, safety, and environmental consequence. To address the significant knowledge gap regarding the fundamental kinetic rate and extent of ENM transformation in the environment, we present a comprehensive and mechanistic structural investigation of the transformation, aggregation, and dissolution behavior of a polyvinylpyrrolidone-coated silver nanoparticle (AgNP) suspension upon sulfidation in moderately reduced hard water with fulvic acid and dissolved Na 2 S. This reaction is among the most prevalent and industrially and environmentally relevant ENMs transformation. Using ex situ transmission electron microscopy (TEM) and both in situ and ex situ synchrotron-based small angle X-ray scattering (SAXS) and X-ray diffraction (XRD), we find that sulfidation of faceted AgNPs strongly depends on the crystallographic orientation of the facets, with nanometer-scale passivation layers developed on {111} and {100} facets and continuous nucleation and growth on {110} facets. Nanobeam electron diffraction and atomic resolution imaging show Ag and Ag2S domains both possess a high degree of crystalline order, contradicting amorphous structures as previously reported. In situ SAXS/XRD allowed simultaneous determination of the morphological changes and extent of sulfidation of AgNPs. SAXS/XRD results strongly indicate sulfidation follows first-order reaction kinetics without any aggregation. Aided by their size monodispersity, for the first time, using direct, in situ morphology and atomic-structure probes whose results mutually corroborate, we unequivocally determined the sulfidation rate constant of AgNPs under an environmentally relevant condition (≈0.013 min –1 for 68 nm diameter AgNPs). A rigorous analysis of the long-term sulfidation product of the AgNPs under different S/Ag ratios using ex situ SAXS/XRD clearly demonstrates that the silver mass in the original AgNP and transformed Ag/Ag 2 S NP is preserved. This result has important environmental implications, strongly suggesting that Ag + ions, a known highly effective antimicrobial agent, are not leached into the solution during sulfidation of AgNPs. The combined nondestructive methodology can be extended to unfold the structure transformation pathway and kinetics in a broad range of ENM systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Space charge inhibition effect of nano-Fe{sub 3}O{sub 4} on improvement of impulse breakdown voltage of transformer oil based on improved Kerr optic measurements

Transformer oil-based nanofluids (NFs) with 0.03 g/L Fe{sub 3}O{sub 4} nanoparticle content exhibit 11.2% higher positive impulse breakdown voltage levels than pure transformer oils. To study the effects of the Fe{sub 3}O{sub 4} nanoparticles on the space charge in transformer oil and to explain why the nano-modified transformer oil exhibits improved impulse breakdown voltage characteristics, the traditional Kerr electro-optic field mapping technique is improved by increasing the length of the parallel-plate electrodes and by using a photodetector array as a high light sensitivity device. The space charge distributions of pure transformer oil and of NFs containing Fe{sub 3}O{sub 4} nanoparticles can be measured using the improved Kerr electro-optic field mapping technique. Test results indicate a significant reduction in space charge density in the transformer oil-based NFs with the Fe{sub 3}O{sub 4} nanoparticles. The fast electrons are captured by the nanoparticles and are converted into slow-charged particles in the NFs, which then reduce the space charge density and result in a more uniform electric field distribution. Streamer propagation in the NFs is also obstructed, and the breakdown strengths of the NFs under impulse voltage conditions are also improved.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Transformations to amorphous and X-type phases in swift heavy ion-irradiated Ln 2 O 3 and Mn 2 O 3

The intense, highly localized electronic excitation resulting from swift heavy ion irradiation induces phase transformations in many materials, including the lanthanide sesquioxides (Ln 2 O 3 ). To explore the effects of chemical composition on radiation-induced transformations, the structural responses of several related sesquioxides to swift heavy ion irradiation were compared. Polycrystalline Nd 2 O 3 , Eu 2 O 3 , Yb 2 O 3 , and Mn 2 O 3 were irradiated by 946 MeV Au ions to a range of ion fluences up to 2 × 10 13 cm -2 , and structural modifications were characterized using beamline-based in situ x-ray diffraction (XRD) and Rietveld refinement. Amorphization was induced in Nd 2 O 3 , Eu 2 O 3 , and Mn 2 O 3 , with the extent of the induced transformation following a clear dependence on cation ionic radius. Nd 2 O 3 and Eu 2 O 3 , having the largest cations, rapidly amorphized, whereas Mn 2 O 3 , having the smallest cation, experienced only a slight loss of crystallinity at the highest fluences studied. The radiation response was different for Yb 2 O 3 , which underwent a sluggish transformation to a nonequilibrium X-type phase. Furthermore, the crystalline-to-amorphous transformations proceeded by direct-impact mechanisms, while the C-to-X transformation proceeded by a multi-impact mechanism.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Understanding the phase transformation mechanisms that affect the dynamic response of Fe-based microstructures at the atomic scales

Large-scale molecular dynamics (MD) simulations were carried out to investigate the shock-induced evolution of microstructure in Fe-based systems comprising single-crystal and layered Cu/Fe alloys with a distribution of interfaces. The shock compression of pure single-crystal Fe oriented along [110] above a threshold pressure results in a BCC (α)→HCP (ε) phase transformation behavior that generates a distribution of ε phase variants in the phase transformed region of the microstructure behind the shock front. The propagation of the release wave through a phase transformed ε phase causes a reverse ε→α phase transformation and renders a distribution of twins for the [110] oriented Fe that serve as void nucleation sites during spall failure. The simulations reveal that the α→ε→α transformation-induced twinning for shock loading along the [110] direction is due to a dominant ε phase variant formed during compression that rotates on the arrival of the release wave followed by a reverse phase transformation to twins in the α phase. The modifications in the evolution of the ε phase variants and twins in Fe behavior are also studied for Cu–Fe layered microstructures due to the shock wave interactions with the Cu/Fe interfaces using a newly constructed Cu–Fe alloy potential. Here, the MD simulations suggest that interfaces affect the observed variants during shock compression and, hence, distributions of twins during shock release that affects the void nucleation stresses in the Fe phase of Cu/Fe microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Color Transformations of Photometric Measurements of Galaxies in Optical and Near-infrared Wide-field Imaging Surveys*

Abstract Over the past 2 decades, wide-field photometric surveys in optical and infrared domains reached a nearly all-sky coverage thanks to numerous observational facilities operating in both hemispheres. However, subtle differences among exact realizations of Johnson and SDSS photometric systems require one to convert photometric measurements into the same system prior to analysis of composite data sets originating from multiple surveys. It turns out that the published photometric transformations lead to substantial biases when applied to integrated photometry of galaxies from the corresponding catalogs. Here we present photometric transformations based on piece-wise linear approximations of integrated photometry of galaxies in the optical surveys SDSS, DECaLS, BASS, MzLS, DES, DELVE, KiDS, VST ATLAS, and the near-infrared surveys UKIDSS, UHS, VHS, and VIKING. We validate our transformations by constructing k -corrected color–magnitude diagrams of non-active galaxies and measuring the position and tightness of the “red sequence.” We also provide transformations for aperture magnitudes and show how they are affected by the image quality difference among the surveys. We present the implementation of the derived transformations in python and idl and also a web-based color transformation calculator for galaxies. By comparing DECaLS and DES, we identified systematic issues in DECaLS photometry for extended galaxies, which we attribute to the photometric software package used by DECaLS. As an application of our method, we compiled two multi-wavelength photometric catalogs for over 200,000 low- and intermediate-redshift galaxies originating from CfA FAST and Hectospec spectral archives.

Astronomy & Astrophysics↗
DOE OSTI2026

Mechanism of the wurtzite to rocksalt phase transformation in cadmium sulfide single crystals shock compressed along the 𝑐-axis to elastic impact stresses of ∼ 5 GPa

Cadmium sulfide (CdS), which exhibits a wurzite (WZ) to rocksalt (RS) phase transformation at elevated stresses, is an ideal system to address the role of deformation on phase transformation mechanisms and kinetics. CdS has been shown to have very different elastic-inelastic behavior for shock propagation along the WZ 𝑐- and 𝑎-axes, and also exhibits significant differences in the time scale for the phase transformation when shocked along these different axes. As an important first step in examining the role of deformation in shock-induced phase transformations, here we present in situ, time-resolved x-ray diffraction (XRD) measurements in single-event, shock wave experiments on CdS single crystals shocked along the WZ 𝑐-axis to elastic impact stresses near or above ∼ 5 GPa, where a marked increase in the kinetics of this transformation has been reported. The XRD measurements are compared with forward diffraction simulations to evaluate different proposed phase transformation mechanisms and are shown to be consistent with a shearing mechanism that results in the RS [001] direction being aligned with the original WZ 𝑐-axis and the RS [110] direction being aligned with the original WZ 𝑎-axis. In order to reproduce all observed RS diffraction spots the forward diffraction simulations required three different RS crystalline domains, each with a [110] direction aligned with one of the three original WZ 𝑎-axes, and a significant mosaicity, particularly about the RS [001] direction (the direction of shock propagation). In conclusion, this large mosaicity is likely due to variations in the possible shearing mechanisms that connect the WZ and RS structures, which can create crystallites with up to ∼ ±10° of relative rotations about the RS [001] direction, as well as further rotation of these crystallites as they grow, merge, and coalesce.

Crystal structure↗
DOE OSTI2019

Nature of polyamorphic transformations in H 2 O under isothermal compression and decompression

In this paper, we report polyamorphic transformations of H 2 O under isothermal compression and decompression at 150 K, observed by in situ x-ray diffraction. Detailed structural information across the transformations among low-, high-, and very high-density amorphs (LDA, HDA, VHDA) reveals the mechanisms, the reversibility, and (dis)continuity of the transformations. During isothermal (de)compression, the polyamorphic transformations are characterized by a sharp and reversible LDA-VHDA transformation, with an HDA-like form (referred to as HDA’) appearing as an intermediate state. The LDA-VHDA transformation is found to occur in two steps: a discontinuous transition between LDA and HDA’ and a continuous change within HDA’ involving structural reconfigurations and finally converging to VHDA. Both LDA and VHDA are found to be structurally stable showing elastic behavior under (de)compression, while HDA’ is structurally unstable. Lastly, possible relations of these observations to low- and high-density liquids are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

A Novel PCB Winding Transformer with Controllable Leakage Integration for a 6.6kW 500kHz High Efficiency High Density Bi-Directional On-Board Charger

Printed Circuit Board (PCB) transformer has been widely used in low power applications. Compared with conventional litz-wire transformer, the manufacture process is greatly simplified and the parasitic is much easier to control. However, in high power applications like on-board charger for electric vehicle, no one has ever done it due to the limitation of high winding loss and high multi-layer PCB cost. The emerging wideband- gap devices provide the opportunity to adopt PCB transformer in high power applications. In addition, the low inductance requirement brought by high frequency also makes it possible to realize magnetic integration in PCB transformer. In this paper, by using a two stage variable DC-link voltage structure, a novel 6-layer only PCB winding transformer structure is proposed for the second stage of the 6.6kW on-board charger, of which leakage inductance is controllable without sacrificing winding loss. A 6.6kW 500kHz prototype with almost 98% efficiency and 130W/in3 power density is built to verify the feasibility of the proposed PCB winding transformer.

42 ENGINEERING↗
DOE OSTI2014

Transparent in Situ Data Transformations in ADIOS

Though an abundance of novel "data transformation" technologies have been developed (such as compression, level-of-detail, layout optimization, and indexing), there remains a notable gap in the adoption of such services by scientific applications. In response, we develop an in situ data transformation framework in the ADIOS I/O middleware with a "plug in" interface, thus greatly simplifying both the deployment and use of data transform services in scientific applications. Our approach ensures user-transparency, runtime-configurability, compatibility with existing I/O optimizations, and the potential for exploiting read-optimizing transforms (such as level-of-detail) to achieve I/O reduction. We demonstrate use of our framework with the QLG simulation at up to 8,192 cores on the leadership-class Titan supercomputer, showing negligible overhead. We also explore the read performance implications of data transforms with respect to parameters such as chunk size, access pattern, and the "opacity" of different transform methods including compression and level-of-detail.

Computer Science↗
DOE OSTI2023

Transformer Health Monitoring via Synchrophasors

Traditional transformer protection schemes such as differential protection operate once the transformer is in a critical state. Proactive means of transformer health evaluation such as Sweep Frequency Response Analysis, can only be performed periodically with the transformer out-of-service. This work presents a framework where the health and structural integrity of transformers is monitored via synchrophasors in real-time. Synchrophasors and subspace estimation techniques are used to build reduced-order models which are then analyzed across multiple domains. A diagnostics algorithm is developed and tested via Matlab simulations. Test results are promising, opening up new prospects in transformer protection research.

cyber-physical security↗