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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A pseudo-kinetic model to simulate phase changes in gas hydrate bearing sediments

Herein, modeling of the phase transitions anticipated in gas hydrate bearing sediments (GHBS) is critical for a proper understanding of time-dependent changes in states and volumes (e.g. the production of methane from this type of soils). We propose a new pseudo-kinetic approach to simulate the typical phase changes anticipated in GHBS, using published experimental results involving gas hydrate dissociation that are the basis of a widely used kinetic model. The proposed pseudo-kinetic model is formulated in the pressure-temperature (P-T) plane and assumes a rate of gas hydrate dissociation (or formation) proportional to the distance between the current state and the phase boundary. The model consists of only one parameter and is simple to implement in numerical simulators. A similar concept is used to model ice formation/thawing phenomena, but based on the ice/liquid-water phase boundary. We implemented the pseudo-kinetic model in a fully coupled thermo-hydro-chemo-mechanical (THCM) finite element code and validated it against experimental results performed on the dissociation of synthetic gas hydrate. We also evaluated the pseudo-kinetic model using synthetic cases covering several scenarios associated with gas hydrate formation/dissociation and ice formation/thawing. The model successfully reproduced the gas production test from a natural GHBS core from Korea (scaled gas venting experiment over 14 h), and also the formation of gas hydrate and ice in permafrost in Alaska (over 2 × 10 6 years). -The analyses show the versatility of the proposed pseudo-kinetic approach by applying it to model the different types of phase transitions typically encounter in GHBS. The simple formulation, easy implementation in numerical simulator, and reduced number of parameters (only one per phase change) make this model an attractive option for simulating phase transformations in problems involving GHBS.

58 GEOSCIENCES↗
DOE OSTI2019

Real time study of grain enlargement in zirconium under room-temperature compression across the α to ω phase transition

We report a synchrotron Laue diffraction study on the microstructure evolution in zirconium (Zr) as it undergoes a pressure-driven structural phase transformation, using a recently developed real time scanning x-ray microscopy technique. Time resolved characterizations of microstructure under high pressure show that Zr exhibits a grain enlargement across the α-Zr to ω-Zr structural phase transition at room-temperature, with nucleation and growth of ω-Zr crystals observed from initially a nano-powdered α-Zr matrix. The observed grain enlargement is unusual since the enlargement processes typically require substantially high temperature to overcome the activation barriers for forming and moving of grain boundaries. Possible mechanisms for the grain enlargement are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-energy X-ray phase analysis of CMAS-infiltrated 7YSZ thermal barrier coatings: Effect of time and temperature

Calcium–magnesium–alumino-silicate (CMAS) particulates enter the aero-engine in a sandy environment, melt and infiltrate into 7 wt% yttria-stabilized zirconia (7YSZ) thermal barrier coatings (TBCs), reducing their lifetime. This leads to chemical degradation in 7YSZ accompanied by tetragonal to monoclinic phase transformation upon cooling. In this work, electron-beam physical vapor deposition coatings were infiltrated with a synthetic CMAS. Here, synchrotron X-ray diffraction measurements show that CMAS infiltration at 1250 °C has about 43% higher monoclinic phase volume fraction (PVF) at the coating surface compared to 1225 °C and remains consistently higher throughout the coating depth. Additionally, the increase in annealing time from 1 to 10 h results in a 31% higher monoclinic phase at the surface. Scanning electron microscopy revealed the presence of globular monoclinic phases corresponding spatially with the above findings. These results resolve the impact of time and temperature on CMAS infiltration kinetics which is important for mitigation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Compositional Modifications to Alter and Suppress Laves Phases in Al x CrMoTa y Ti Alloys

The development of refractory complex concentrated alloys in the Al–Cr–Mo–Ta–Ti alloy system is reported. Alloys with modified Al and Ta concentrations are designed using CALPHAD tools and produced via arc melting and characterized in both as-cast and annealed forms. Properties of the alloys, nature of the microstructures, and phase transformation behavior are described via X-ray diffraction, microstructural characterization, microhardness, and differential scanning calorimetry. Two alloys, namely, Al 0.25 CrMoTa 0.8 Ti and Al 0.75 CrMoTa 0.8 Ti, are represented by a body-centered-cubic matrix phase after annealing, along with a secondary Cr–Ta Laves phase of the C15 and C14 polytypes, respectively. In as-cast and annealed forms, the Al 0.75 CrMoTa 0.45 Ti alloy comprises a single-bcc phase. Microhardness of the Laves phase containing alloys demonstrates susceptibility to cracking, whereas the Al 0.75 CrMoTa 0.45 Ti alloy displays high specific hardness, signs of ductility as evidenced by slip traces near indentations, and minimal scatter of hardness values.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Colossal Cryogenic Electro‐Optic Response Through Metastability in Strained BaTiO 3 Thin Films

The search for thin film electro-optic materials that can retain superior performance under cryogenic conditions has become critical for quantum computing. Barium titanate thin films show large linear electro-optic coefficients in the tetragonal phase at room temperature, which is severely degraded down to ≈200 pm V −1 in the rhombohedral phase at cryogenic temperatures. There is immense interest in manipulating these phase transformations and retaining superior electro-optic properties down to liquid helium temperature. Utilizing the thermodynamic theory of optical properties, a large low-temperature electro-optic response is designed by engineering the energetic competition between different ferroelectric phases, leading to a low-symmetry monoclinic phase with a massive electro-optic response. The existence of this phase is demonstrated in a strain-tuned BaTiO 3 thin film that exhibits a linear electro-optic coefficient of 2516 ± 100 pm V −1 at 5 K, which is an order of magnitude higher than the best reported performance thus far. Importantly, the electro-optic coefficient increases by 100 × during cooling, unlike the conventional films, where it degrades. Further, at the lowest temperature, significant higher order electro-optic responses also emerge. These results represent a new framework for designing materials with property enhancements by stabilizing highly tunable metastable phases with strain.

barium titanate↗
DOE OSTI2023

Origin of Rapid Delithiation In Secondary Particles Of LiNi 0.8 Co 0.15 Al 0.05 O 2 and LiNi y Mn z Co 1− y − z O 2 Cathodes

Abstract Most research on the electrochemical dynamics in materials for high‐energy Li‐ion batteries has focused on the global behavior of the electrode. This approach is susceptible to misleading analyses resulting from idiosyncratic kinetic conditions, such as surface impurities inducing an apparent two‐phase transformation within LiNi 0.8 Co 0.15 Al 0.05 O 2 . Here, nano‐focused X‐ray probes are used to measure delithiation operando at the scale of secondary particle agglomerates in layered cathode materials during charge. After an initial latent phase, individual secondary particles undergo rapid, stochastic, and largely uniform delithiation, which is in contrast with the gradual increase in cell potential. This behavior reproduces across several layered oxides. Operando X‐ray microdiffraction (‐XRD) leverages the relationship between Li content and lattice parameter to further reveal that rate acceleration occurs between Li‐site fraction ( x Li ) ≈0.9 and ≈0.5 for LiNi 0.8 Co 0.15 Al 0.05 O 2 . Physics‐based modeling shows that, to reproduce the experimental results, the exchange current density ( i 0 ) must depend on x Li , and that i 0 should increase rapidly over three orders of magnitude at the transition point. The specifics and implications of this jump in i 0 are crucial to understanding the charge‐storage reaction of Li‐ion battery cathodes.

25 ENERGY STORAGE↗
DOE OSTI2021

Extraordinarily strong magneto-responsiveness in phase-separated LaFe 2 Si

Materials responding vigorously to minor variations of external stimuli with negligible hysteresis could revolutionize many of the energy technologies, including refrigeration, actuation, and sensing. Here, we report a combined experimental and theoretical study of a two-phase composite, naturally formed at the LaFe 2 Si stoichiometry, which exhibits a nearly anhysteretic, two-step first-order ferromagnetic-to-paramagnetic phase transformation with enhanced sensitivity to an external magnetic field. Other unusual properties include a large plateau-like positive magnetoresistance, magnetic-field-induced temperature and entropy changes occurring over a wide temperature range, and a Griffiths-like phase associated with short-range ferromagnetic clustering in the paramagnetic state. The heat capacity, magnetization, Mössbauer spectroscopy, and electrical resistivity, all exhibit characteristic, unusually sharp, first-order discontinuities even in magnetic fields as high as 100 kOe. We expect that similar phenomena could be designed in other mixed-phase systems, leading to novel functionalities, such as giant caloric effects in many yet undiscovered or/and underperforming intermetallic compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Curvature distribution and autocorrelations in elliptic cylinders and cones

Not all micro-vessels (MV) are traditionally circular and there are examples of elliptic cylindrical MVs in life sciences, particularly if projected with a slant. Similarly, certain biological structures, ferroelectric liquid crystals, aluminum oxide clusters and witherite crystallites’ crosssection appear to be elliptical cones. We studied the mean curvature (H) distribution of these elliptic morphological structures with geometric parameter such as eccentricity; e (ratio of semi-minor to semi-major axes) and a measure of how much diagonal section deviates from circularity and height (h) in case of cones. By means of topographical cues, we defined the curvature-curvature autocorrelation function (gk) and applied this notion to mean curvature (H) of circular and elliptical cylinders and cones. The Fourier transform of correlation function, i.e. “curvature factor” is analogous to “structure factor (or Patterson function)” in X-ray and neutron scattering intensity. It elucidates critically important information related to surface curvature fluctuation relevant to shape (geometry), network and phase transformation. The latter is induced by cells under mechanical stress, occurring in many soft systems (polymeric liquid crystals, foams, bubbles) and biological tissues, particularly cell walls of primary and branched vessels bed in microvasculature that distributes blood within tissue during hypertension and migraines. This perspective is useful in a sustained release of angiogenic/vasculogenic factors and relevant for precision medicine and engineered microvessels and tissues in vitro and in vivo extended cellular processes. The quantitative analysis carried out in this work facilitates our understanding of the mechanical mechanisms associated with thrombosis during surgery that typically occur in bent or stretched MVs due to microenvironment such as localized shear stresses and biochemical factors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1998

Modeling of a Two-Phase Jet Pump with Phase Change, Shocks and Temperature-Dependent Properties

One of the primary motivations behind this work is the attempt to understand the physics of a two-phase jet pump which constitutes part of a flow boiling test facility at NASA-Marshall. The flow boiling apparatus is intended to provide data necessary to design highly efficient two-phase thermal control systems for aerospace applications. The facility will also be capable of testing alternative refrigerants and evaluate their performance using various heat exchangers with enhanced surfaces. The test facility is also intended for use in evaluating single-phase performance of systems currently using CFC refrigerants. Literature dealing with jet pumps is abundant and covers a very wide array of application areas. Example application areas include vacuum pumps which are used in the food industry, power station work, and the chemical industry; ejector systems which have applications in the aircraft industry as cabin ventilators and for purposes of jet thrust augmentation; jet pumps which are used in the oil industry for oil well pumping; and steam-jet ejector refrigeration, to just name a few. Examples of work relevant to this investigation includes those of Fairuzov and Bredikhin (1995). While past researchers have been able to model the two-phase flow jet pump using the one-dimensional assumption with no shock waves and no phase change, there is no research known to the author apart from that of Anand (1992) who was able to account for condensation shocks. Thus, one of the objectives of this work is to model the dynamics of fluid interaction between a two-phase primary fluid and a subcooled liquid secondary fluid which is being injected employing atomizing spray injectors. The model developed accounts for phase transformations due to expansion, compression, and mixing. It also accounts for shock waves developing in the different parts of the jet pump as well as temperature and pressure dependencies of the fluid properties for both the primary two-phase mixture and the secondary subcooled liquid. The research effort on which this document partly reports described a relatively simple model capable of describing the performance of a two-phase flow jet pump. The model is based on the isentropic homogeneous expansion/compression hypothesis and is capable of fully incorporating the effects of shocks in both the mixing chamber and the throat/diffuser parts of the pump. The physical system chosen is identical to that experimentally tested by Fairuzov and Bredikhin (1995) and should therefore be relatively easy to validate.

Sherif, S. A.↗
DOE OSTI2020

The Role of Dimer Formation in the Nucleation of Superlattice Transformations and Its Impact on Disorder

The formation of defect-free two-dimensional nanocrystal (NC) superstructures remains a challenge as persistent defects hinder charge delocalization and related device performance. Understanding defect formation is an important step toward developing strategies to mitigate their formation. However, specific mechanisms of defect formation are difficult to determine, as superlattice phase transformations that occur during fabrication are quite complex and there are a variety of factors influencing the disorder in the final structure. Here, we use Molecular Dynamics (MD) and electron microscopy in concert to investigate the nucleation of the epitaxial attachment of lead chalcogenide (PbX, where X = S, Se) NC assemblies. We use an updated implementation of an existing reactive force field in an MD framework to investigate how initial orientational (mis)alignment of the constituent building blocks impacts the final structure of the epitaxially connected superlattice. This Simple Molecular Reactive Force Field (SMRFF) captures both short-range covalent forces and long-range electrostatic forces and allows us to follow orientational and translational changes of NCs during superlattice transformation. Our simulations reveal how robust the oriented attachment is with regard to the initial configuration of the NCs, measuring its sensitivity to both in-plane and out-of-plane misorientation. We show that oriented attachment nucleates through the initial formation of dimers, which corroborate experimentally observed structures. We present high-resolution structural analysis of dimers at early stages of the superlattice transformation and rationalize their contribution to the formation of defects in the final superlattice. Collectively, the simulations and experiments presented in this paper provide insights into the nucleation of NC oriented attachment, the impact of the initial configuration of NCs on the structural fidelity of the final epitaxially connected superlattice, and the propensity to form commonly observed defects, such as missing bridges and atomic misalignment in the superlattice due to the formation of dimers. Here, we present potential strategies to mitigate the formation of superlattice defects.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Managing hysteresis of Gd 5 Si 2 Ge 2 by magnetic field cycling

The influence of magnetic field cycling through the first-order magnetostructural transformation on the magnetic and magnetocaloric properties, as well as hysteresis of polycrystalline Gd 5 Si 2 Ge 2 , has been studied using magnetometry. Here, the cycling has a minimal effect on the magnetic field-induced entropy change and the phase transformation temperature of the material. On the other hand, magnetic hysteresis decreases by 30% after approximately ten cycles and remains low unless the sample is moved far into the paramagnetic regime. Factors playing a role in the history dependence of hysteresis have been discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tuning the critical Li intercalation concentrations for MoX 2 (X = S, Se, or Te) bilayer phase transitions

Transition metal dichalcogenides (TMDs), such as MoS 2 , are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for charge-tunable ion-insertion materials that could be used in electro-chemical devices. In this work we study the phase stability and electronic structure of H and T’ Li-intercalated MoX 2 bilayers with X=S, Se, or Te. Here, using first-principles calculations in combination with classical and machine learning modeling approaches, we find that the H phase is more stable at low Li concentration for all X, and the critical Li concentration at which the T’→H transition occurs decreases with increasing mass of X. Furthermore the relative free energy of the two phases becomes less sensitive to Li insertion with increasing atomic mass of the chalcogen atom X. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a (positive) conductivity jump at the phase transition from H to T’.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Phase transition studies in barium and strontium titanates at microwave frequencies

The objectives were the following: to understand the phase transformations in barium and strontium titanates as the crystals go from one temperature to the other; and to study the dielectric behavior of barium and strontium titanate crystals at a microwave frequency of 9.12 GHz and as a function of temperature. Phase transition studies in barium and strontium titanate are conducted using a cylindrical microwave resonant cavity as a probe. The cavity technique is quite successful in establishing the phase changes in these crystals. It appears that dipole relaxation plays an important role in the behavior of the dielectric response of the medium loading the cavity as phase change takes place within the sample. The method of a loaded resonant microwave cavity as applied in this work has proven to be sensitive enough to monitor small phase changes of the cavity medium.

Dahiya, Jai N.↗
NASA NTRS2005

Beamline Electrostatic Levitator (BESL) for in-situ High Energy K-Ray Diffraction Studies of Levitated Solids and Liquids at High Temperature

Determinations of the phase formation sequence, the crystal structures and the thermodynamic properties of materials at high temperatures are difficult because of contamination from the sample container and environment. Containerless processing techniques, such as electrostatic (ESL), electromagnetic (EML), aerodynamic, and acoustic levitation, are most suitable these studies. An adaptation of ESL for in-situ structural studies of a wide range of materials, including metals, semiconductors, insulators using high energy (125 keV) synchrotron x-rays is described here. This beamline ESL (BESL) allows the in-situ determination of the atomic structures of equilibrium solid and liquid phases, including undercooled liquids, as well as real-time studies of solid-solid and liquid-solid phase transformations. The use of image plate (MAR345) or GE-Angio detectors enables fast (30 ms - 1s) acquisition of complete diffraction patterns over a wide q-range (4 - 140/mm). The wide temperature range (300 - 2500 K), containerless processing under high vacuum (10(exp -7) - 10(exp -8) torr), and fast data acquisition, make BESL particularly suitable for phase diagram studies of high temperature materials. An additional, critically important, feature of BESL is the ability to also make simultaneous measurement of a host of thermo-physical properties, including the specific heat, enthalpy of transformation, solidus and liquidus temperatures, density, viscosity, and surface tension; all on the same sample and simultaneous with the structural measurements.

Gangopadhyay, A. K.↗
DOE OSTI2019

High capacity vanadium oxide electrodes: effective recycling through thermal treatment

This study demonstrates that thermal regeneration is an effective approach to convert degraded phases to functioning electroactive materials, restore functional delivered capacity and recover material crystallinity while retaining the integrity of the parent electrode. V 2 O 5 nanowires were synthesized through a facile hydrothermal method and used to fabricate V 2 O 5 /carbon nanotube (CNT) binder free electrodes. Discharge of the V 2 O 5 –CNT electrodes coupled with operando energy dispersive X-ray diffraction shows no evidence of phase segregation throughout the 150 μm thick binder free electrodes indicating full utilization of a thick electrode. When V 2 O 5 is highly electrochemically lithiated (x > 2 in LixV 2 O 5 ), irreversible phase transformation to ω-LixV 2 O 5 was observed, accompanied by a capacity decrease of ~40% over 100 cycles. A simple thermal treatment of the entire electrode results in a delivered capacity equal to or higher than the original value. Both phase conversion and an increase in material crystallinity as a result of thermal treatment are observed where structural analysis indicates the formation of Li 1 V 3 O 8 . The electrode design approach with thick electrodes and functional thermal regeneration may provide a broader choice of electroactive materials through decreasing the environmental burden by extending the lifetime of energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2026

Phase instability-coupled fracture behavior in garnet LLZO solid electrolytes: a machine learning-enabled atomistic study

Fracture in the garnet-type solid electrolyte Li 7 La 3 Zr 2 O 12 (LLZO) poses a critical threat to both the performance and safety of solid-state batteries. To unravel the coupled chemomechanical processes that govern fracture in LLZO under external loading, we carry out large-scale molecular-dynamics simulations with a validated machine-learning force field. Our results demonstrate that triaxial stresses at crack flanks trigger a localized cubic-to-tetragonal phase transformation, which is accompanied by Li-ion rearrangement. The emergent tetragonal domains feature lattice contraction normal to the fracture plane, imposing coherent misfit strains that provide an additional driving force for further crack propagation. Crucially, introducing Li deficiencies stabilizes the cubic phase, postponing the phase transition and thereby delaying fracture initiation. These findings highlight the role of intrinsic phase instability in dictating LLZO's fracture resistance and its critical connection to local Li concentration. This chemomechanical coupling points toward targeted strategies to enhance the mechanical robustness of garnet electrolytes, including tuning Li content, ensuring dopant homogeneity, and refining processing protocols.

Materials science↗
DOE OSTI2022

In situ x-ray diffraction study of dynamically compressed α -cristobalite using a dynamic diamond anvil cell

Here we present results of the dynamic compression of α -cristobalite up to a pressure of 106 GPa with the use of the dynamic diamond anvil cell. X-ray diffraction images were recorded at different ramp compression and decompression rates to investigate in situ the high-pressure phase transitions of α -cristobalite. Our results suggest that the pressure onset of the phase transformation of α -cristobalite to cristobalite II, cristobalite X-I, and ultimately to seifertite ( α – PbO 2 type SiO 2 ) is dependent on the applied compression rates and stress conditions of the experiment. Increasing compression rates in general shift the studied phase transitions to higher pressures. Furthermore, our results indicate for single crystals under hydrostatic conditions a suppression of a phase transition from cristobalite X-I to seifertite at pressures of up to 82 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Structure and Anharmonicity of α- and β -Sb 2 O 3 at Low Temperature

Antimony oxides are important materials for catalysis and flame-retardant applications. The two most common phases, α-Sb 2 O 3 (senarmontite) and β-Sb 2 O 3 (valentinite), have been studied extensively. Specific focus has been placed recently on their lattice dynamics properties and how they relate to the α-β phase transformation and their potential anharmonicity. However, there has not been any direct investigation of anharmonicity in these systems, and a surprising lack of low-temperature structural information has prevented further study. Here, we report the powder neutron diffraction data of both phases of Sb 2 O 3 , as well as structural information. α-Sb 2 O 3 behaved as expected, but β-Sb 2 O 3 revealed a small region of zero thermal expansion along the c axis. Additionally, while the β phase matched well with reported atomic displacement parameters, the α phase displayed a marked deviation. This data will enable further investigations into these systems.

36 MATERIALS SCIENCE↗