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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Phase transitions of α-quartz at elevated temperatures under dynamic compression using a membrane-driven diamond anvil cell: Clues to impact cratering?

Coesite and stishovite are high-pressure silica polymorphs known to have been formed at several terrestrial impact structures. They have been used to assess pressure and temperature conditions that deviate from equilibrium formation conditions. Here in this paper, we investigate the effects of nonhydrostatic, dynamic stresses on the formation of high-pressure polymorphs and the amorphization of α-quartz at elevated temperatures. The obtained disequilibrium states are compared with those predicted by phase diagrams derived from static experiments under equilibrium conditions. We analyzed phase transformations starting with α-quartz in situ under dynamic loading utilizing a membrane-driven diamond anvil cell. Using synchrotron powder X-ray diffraction, the phase transitions of SiO 2 are identified up to 77.2 GPa and temperatures of 1160 K at compression rates ranging between 0.10 and 0.37 GPa s -1 . Coesite starts forming above 760 K in the pressure range between 2 and 11 GPa. At 1000 K, coesite starts to transform to stishovite. This phase transition is not completed at 1160 K in the same pressure range. Therefore, the temperature initiates the phase transition from α-quartz to coesite, and the transition from coesite to stishovite. Below 1000 K and during compression, α-quartz becomes amorphous and partially converts to stishovite. This phase transition occurs between 25 and 35 GPa. Above 1000 K, no amorphization of α-quartz is observed. High temperature experiments reveal the strong thermal dependence of the formation of coesite and stishovite under nonhydrostatic and disequilibrium conditions.

58 GEOSCIENCES↗
DOE OSTI2021

Electronic Structure, Chemical Bonding and Electrocatalytic Activity of Novel Ba(Fe0.7Ta0.3)O3-d Compounds

Ba(Fe0.7Ta0.3)O3-d (BFTO) compounds were synthesized using conventional, high-temperature solid-state ceramic reaction method by varying the sintering temperature (Ts=1200-1350 °C). The crystal structure, electronic structure and electrocatalytic activity of BFTO compounds were evaluated. Processing temperature induced phase transformations and structural quality influences the electronic structure and electrocatalytic activity of BFTO compounds. At Ts=1200 oC, Ba(Fe0.7Ta0.3)O3-d stabilizes in mixed phase of orthorhombic + rhombohedral phase (Amm2 + R3m). With increasing Ts (=1250 oC), Ba(Fe0.7Ta0.3)O3-d ceramics stabilize in tetragonal + rhombohedral [P4mm + R3m] mixed phase with a variation in the quantity of respective phases. High-resolution X-ray photoelectron spectroscopy of constituent elements, namely, Ba 3d, Fe2p, Ta 4f and O 1s reveal the electronic structure changes due to changes in chemical environment resulted from structural transformation. The electrocatalytic activity of BFTO was evaluated towards hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR). Though all the samples demonstrated appreciable electrocatalytic properties, the best electrochemical catalytic activity was shown by BFTO samples sintered at 1350 °C. BFTO-1350 oC showed an onset potential of -0.690 V vs. RHE for HER and an onset potential of 0.73 V vs. RHE for ORR indicating its significant electrocatalytic performance. A general increase in activity with sintering temperature is potentially due to the improved structural quality of the BFTO ceramics. In addition to offering the fundamental insights into solid state materials based on doped BaTiO3 for electrocatalysis, the present work may contribute to the design and development of materials for high-temperature electrocatalytic converters.

Ba(Fe0.7Ta0.3)O3-d, Phase Transformation↗
DOE OSTI2022

Thermal conversion in air of rare-earth fluorides to rare-earth oxyfluorides and rare-earth oxides

Phase transformations of seven different rare-earth fluorides (i.e., REF3) where RE = La, Ce, Pr, Nd, Tm, Yb, Lu at temperatures ranging from 400–1400°C in air were investigated with X-ray diffraction. All of the REF3 compounds first transformed to oxyfluorides and then to oxides, with the exception of CeF3, which transformed directly to an oxide. This study focuses on the phase transitions of REF3 to REOx by simple heat-treatment processes in air and shows plausibility to remove RE elements from fluoride salt streams from molten salt reactors through fluoride-to-oxyfluoride or fluoride-to-oxide conversion mechanisms, which will result in precipitation. This could be used to remove fission product poisons from molten salt reactor waste streams. A waste form option for the resulting REOx products is lanthanide aluminoborosilicate (LABS) glass. To demonstrate this NdF3 was converted to Nd2O3 and immobilized in a LABS glass.

oxyfluoride, molten salt reactors, fluoride salt w↗
DOE OSTI2017

Crystal Chemistry and Electrochemistry of Li x Mn 1.5 Ni 0.5 O 4 Solid Solution Cathode Materials

For ordered high-voltage spinel LiMn 1.5 Ni 0.5 O 4 (LMNO) with the P4 3 2 1 symmetry, the two consecutive two-phase transformations at ~4.7 V (vs Li + /Li), involving three cubic phases of LMNO, Li 0.5 Mn 1.5 Ni 0.5 O 4 (L 0.5 MNO), and Mn 1.5 Ni 0.5 O 4 (MNO), have been well-established. Such a mechanism is traditionally associated with poor kinetics due to the slow movement of the phase boundaries and the large mechanical strain resulting from the volume changes among the phases, yet ordered LMNO has been shown to have excellent rate capability. In this paper, we show the ability of the phases to dissolve into each other and determine their solubility limit. We characterized the properties of the formed solid solutions and investigated the role of non-equilibrium single-phase redox processes during the charge and discharge of LMNO. Finally, by using an array of advanced analytical techniques, such as soft and hard X-ray spectroscopy, transmission X-ray microscopy, and neutron/X-ray diffraction, as well as bond valence sum analysis, the present study examines the metastable nature of solid-solution phases and provides new insights in enabling cathode materials that are thermodynamically unstable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Direct extraction of lithium from ores by electrochemical leaching

With the rapid increase in lithium consumption for electric vehicle applications, its price soared during the past decade. To secure a reliable and cost-effective supply chain, it is critical to unlock alternative lithium extraction resources beyond conventional brine. In this study, we develop an electrochemical method to directly leach lithium from α-phase spodumene. We find the H 2 O 2 promoter can significantly reduce the leaching potential by facilitating the electron transfer and changing the reaction path. Upon leaching, β-phase spodumene shows a typical phase transformation to HAlSi 2 O 6 , while leached α-phase remains its original crystal phase with a lattice shrinkage. To demonstrate the scale-up potential of electrochemical leaching, we design a catalyst-modified high-throughput current collector for high loading of suspended spodumene, achieving a leaching current of 18 mA and a leaching efficiency of 92.2%. Electrochemical leaching will revolutionize traditional leaching and recycling processes by minimizing the environmental footprint and energy consumption.

25 ENERGY STORAGE↗
DOE OSTI2024

Cubic and hexagonal boron nitride phases and phase boundaries

We used temperature-dependent spark plasma sintering to induce phase transformations of metastable 3D c-BN to mixed-phase 3D/2D c-BN/h-BN and ultimately to the stable 2D h-BN phase at high temperature, useful for extreme-temperature technology.

Materials Science↗
NASA NTRS1972

Elasticity of some mantle crystal structures. I - Pleonaste and hercynite spinel.

The elasticity of high-pressure mantle phases can be characterized by using data for chemically similar crystal compounds. The single-crystal elastic constants are determined as a function of pressure and temperature for pleonaste spinel and at room conditions for hercynite spinel. The bulk modulus increases from 1.95 Mb for pleonaste spinel to 2.10 Mb for hercynite spinel. Low or negative values of the pressure derivatives of shear constants are characteristic of the spinel structure and imply a low kinetic barrier to phase transformations and diffusion. Compressional and shear velocities of the spinel phase of olivine are estimated as a function of mean atomic weight by using the pleonaste and hercynite data.

Wang, H.↗
NASA NTRS1983

Temperatures of shock-induced shear instabilities and their relationship to fusion curves

New emission spectra for MgO and CaAl2Si2O8 (glass) are observed from 430 to 820 nm. Taken with previous data, it is suggested that transparent solids display three regimes of light emission upon shock compression to successively higher pressures: (1) characteristic radiation such as observed in MgO and previously in other minerals, (2) heterogeneous hot spot (greybody) radiation observed in CaAl2Si2O8 and previously in all transparent solids undergoing shock-induced phase transformations, and (3) blackbody emission observed in the high pressure phase regime in NaCl, SiO2, CaO, CaAl2Si2O8, and Mg2SiO4. The onset of the second regime may delineate the onset of shock-induced polymorphism whereas the onset of the third regime delineates the Hugoniot pressure required to achieve local thermal equilibrium in the shocked solid. It is also proposed that the hot spot temperatures and corresponding shock pressures determined in the second regime delineate points on the fusion curves of the high pressure phase.

Schmitt, D. R.↗
NASA NTRS1987

Phase closure with a rotational shear interferometer

A simple and efficient way is proposed for achieving phase closure in an optical telescope (to enable recovering Fourier transform phases that would otherwise be corrupted by atmospheric and instrumental errors), by means of rotational shear interferometry. In a rotational shear interferometer, one images the telescope aperture onto the interferometer and then interferes the aperture with itself in a rotated orientation. To achieve the maximum frequency content permitted by the telescope, the shear has to be 180 deg, but better dynamic range and SNR are possible for lower frequencies. Drawbacks of the proposed method compared to radio astronomy are noted, and different approaches are indicated as to how to collect and use the phase closure data. Phase closure can be realized on existing telescopes and existing interferometers with special modifications. Although not all base lines are possible, the extra constraints provided by the closure phases greatly reduce the ambiguity now existing in phaseless image reconstruction.

Ribak, Erez↗
NASA NTRS1990

Shock induced polymorphic transition in quartz, carbon, and boron nitride

The model proposed by Ahrens (1988) to explain the mechanism of the polymorphism in silicates is revised, and the revised model is applied to the quartz/stishovite, graphite/diamond, and graphite-boron nitride (g-BN) phase transformations. In this model, a key assumption is that transformation to a high-density amorphous or possibly liquid phase which rapidly crystallized to the high-pressure phase is triggered by the high temperatures in the shear band and upon crossing the metastable extension of a melting curve. Good agreement between the calcualted results and published data is obtained. The present theory predicts the standard entropy for cubic BN to be 0.4-0.5 J/g K.

Tan, Hua↗
DOE OSTI2021

Martensitic transformation in superlattices of two non-transforming metals

A number of studies have shown that the coherent integration of a second non-transforming phase in martensitic materials results in unprecedented thermo-mechanical properties. We demonstrate the possibility of martensitic transformation by epitaxially combining two non-transforming materials, Mg (hexagonal closed packed) and MgLi (body centered cubic). Density functional theory calculations predict that MgLi/Mg superlattices undergo a transformation crystallographically equivalent to MgSc alloys and can be expected to result in finite temperature shape memory behavior. We predict the zero-temperature energy of the martensite phase to be 9.3 meV/atom lower than austenite for a 50–50 at. % MgLi/Mg nanolaminate, which is expected to result in a martensitic transformation temperature of approximately 150 K. This energy difference can be tuned between 4.9 and 18.1 meV/atom by varying the fraction of the pure Mg phase in the superlattice, potentially enabling the transformation from cryogenic to room and higher temperatures. While Li diffusion might limit the applications of the systems proposed, this work opens the door to a new approach to create martensitic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Mechanisms of ultrafine-grained austenite formation under different isochronal conditions in a cold-rolled metastable stainless steel

The primary objective of this work is to obtain fundamental insights on phase transformations, with focus on the reaustenitization process (α′→γ transformation), of a cold-rolled (CR) semi-austenitic metastable stainless steel upon different isochronal conditions (0.1, 1, 10 and 100 °C/s). For this purpose, an exhaustive microstructural characterization has been performed by using complementary experimental such as scanning and transmission electron microscopy (SEM and TEM), electron backscattered diffraction (EBSD), electron probe microanalysis (EPMA), micro-hardness Vickers and magnetization measurements. It has been detected that all microstructural changes shift to higher temperatures as the heating rate increases. The reaustenitization occurs in two-steps for all heating rates, which is attributed to the chemical banding present in the CR state. The α′→γ transformation is controlled by the migration of substitutional alloying elements across the austenite/martensite (γ/α′) interface, which finally leads to ultrafine-grained reaustenitized microstructures (440–280 nm). The morphology of the martensite phase in the CR state has been found to be the responsible for such a grain refinement, along with the presence of χ-phase and nanometric Ni{sub 3}(Ti,Al) precipitates that pin the austenite grain growth, especially upon slowly heating at 0.1 °C/s. - Highlights: •Ultrafine-grained austenite structures are obtained isochronally at 0.1–100 °C/s •The α′→γ transformation occurs in two steps due to the initial chemical banding •A diffusional mechanism governs the α′→γ transformation for all heating rates •The dislocation-cell-type of martensite promotes a diffusional mechanism •Precipitates located at α′/γ interfaces hinder the austenite growth.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Low-field-actuated giant magnetocaloric effect and excellent mechanical properties in a NiMn-based multiferroic alloy

Multiferroic magnetic shape memory alloys with first-order magntostructural transformation exhibit much enhanced magnetocaloric effect which incorporates the latent heat associated with the phase transformation itself, but they suffer from the drawbacks of large hysteresis and transformation interval and consequently too high critical field to actuate the magnetocaloric effect, greatly impeding their applications. Here, by generating a kind of specific stacking-mediated structure of martensite through minor Al substitution to improve the geometric compatibility between martensite and austenite in the Ni 40 Co 10 Mn 40 Sn 9 Al 1 alloy, we greatly reduced the thermal hysteresis and transformation temperature interval while conserving the large magnetization difference between the two phases. Consequently, a low-field-actuated giant magnetocaloric effect with isothermal entropy change of 23 J kg –1 K –1 for a field change from 0 to 2 T, which is among the highest values reported heretofore for all magnetocaloric materials, was successfully achieved. Meanwhile, with minor Al substitution, the present single-phase multiferroic alloy that is intermetallic in nature exhibits superior mechanical properties, including excellent compressive properties over a wide temperature range and a relatively high fracture toughness, which are quite beneficial for practical applications. Lastly, by incorporating the advantages of low cost, environment friendliness and easy fabrication, this alloy shows great potential for magnetocaloric applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

X-ray diffraction of ramp-compressed aluminum to 475 GPa

Here, we report on a series of experiments that use high-power lasers to ramp-compress aluminum (Al) up to 475 GPa. Under this quasi-isentropic compression, Al remains in the solid state and two solid–solid phase transformations are observed. In situ x-ray diffraction is performed to detect the crystal structure. A velocimetry diagnostic measures particle velocities in order to infer the pressure in the Al sample. We show that a solid–solid phase transition, consistent with a transformation to a hexagonal close-packed (hcp) structure, occurs at 216 ± 9 GPa. At higher pressures, a transformation to a structure consistent with the body-centered cubic (bcc) structure occurs at 321 ± 12 GPa. These phase transitions are also observed in 6061-O (annealed) Al alloy at 175 ± 9 GPa and 333 ± 11 GPa, respectively. Finally, correlations in the high-pressure crystallographic texture suggests the close-packed face-centered cubic (fcc) (111), hcp (002), and bcc (110) planes remain parallel through the solid–solid fcc–hcp and hcp–bcc transformations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Microstructure and Mechanical Properties of a Multiphase FeCrCuMnNi High-Entropy Alloy

A FeCrCuMnNi high-entropy alloy was produced using vacuum induction melting, starting from high-purity raw materials. The microstructure and mechanical properties of the as-cast FeCrCuMnNi alloy were studied, considering x-ray diffraction (XRD), scanning electron microscopy, and hardness and tensile tests. XRD results revealed the existence of two FCC phases and one BCC phase. Microstructural evaluation illustrated that the as-cast alloy has a typical cast dendritic structure, where dendrite regions (BCC) were enriched in Cr and Fe. Interdendritic regions were saturated with Cu and Ni and revealed G/B(T) {110} 〈111〉 and Brass {110} 〈112〉 as the major texture components. The produced alloy revealed an excellent compromise in mechanical properties due to the mixture of solid solution phases with different structures: 300 HV hardness, 950 MPa ultimate tensile strength and 14% elongation. Microhardness test results also revealed that the BCC phase was the hardest phase. The fracture surface evidenced a typical ductile failure. Furthermore, heat treatment results revealed that phase composition remained stable after annealing up to 650 °C. Phase transformation occurred at higher temperatures in order to form more stable phases; therefore, FCC2 phase grew at the expense of the BCC phase.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Imaging Phase Segregation in Nanoscale Li x CoO 2 Single Particles

Li x CoO 2 (LCO) is a common battery cathode material that has recently emerged as a promising material for other applications including electrocatalysis and as electrochemical random access memory (ECRAM). During charge– discharge cycling LCO exhibits phase transformations that are significantly complicated by electron correlation. While the bulk phase diagram for an ensemble of battery particles has been studied extensively, it remains unclear how these phases scale to nanometer dimensions and the effects of strain and diffusional anisotropy at the single-particle scale. Understanding these effects is critical to modeling battery performance and for predicting the scalability and performance of electrocatalysts and ECRAM. Here we investigate isolated, epitaxial LiCoO 2 islands grown by pulsed laser deposition. After electrochemical cycling of the islands, conductive atomic force microscopy (c-AFM) is used to image the spatial distribution of conductive and insulating phases. Above 20 nm island thicknesses, we observe a kinetically arrested state in which the phase boundary is perpendicular to the Li-planes; we propose a model and present image analysis results that show smaller LCO islands have a higher conductive fraction than larger area islands, and the overall conductive fraction is consistent with the lithiation state. Thinner islands (14 nm), with a larger surface to volume ratio, are found to exhibit a striping pattern, which suggests surface energy can dominate below a critical dimension. When increasing force is applied through the AFM tip to strain the LCO islands, significant shifts in current flow are observed, and underlying mechanisms for this behavior are discussed. The c-AFM images are compared with photoemission electron microscopy images, which are used to acquire statistics across hundreds of particles. Finally, the results indicate that strain and morphology become more critical to electrochemical performance as particles approach nanometer dimensions.

25 ENERGY STORAGE↗