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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 OSTI2015

Shock response and phase transitions of MgO at planetary impact conditions

The moon-forming impact and the subsequent evolution of the proto-Earth is strongly dependent on the properties of materials at the extreme conditions generated by this violent collision. We examine the high pressure behavior of MgO, one of the dominant constituents in Earth’s mantle, using high-precision, plate impact shock compression experiments performed on Sandia National Laboratories’ Z Machine and extensive quantum calculations using density functional theory (DFT) and quantum Monte Carlo (QMC) methods. The combined data span from ambient conditions to 1.2 TPa and 42,000 K, showing solid-solid and solid-liquid phase boundaries. Furthermore our results indicate that under impact the solid and liquid phases coexist for more than 100 GPa, pushing complete melting to pressures in excess of 600 GPa. Furthermore, the high pressure required for complete shock melting has implications for a broad range of planetary collision events.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Validation of a Two-Phase CFD Model for Autogenous Pressurization and Expulsion

This paper presents a two-phase computational fluid dynamics (CFD) model for simulating autogenous pressurization and expulsion in a cryogenic liquid hydrogen storage tank, utilizing a volume-of-fluid (VOF) approach combined with the kinetics-based Schrage equation to accurately capture the phase boundary and interfacial heat, mass, and momentum transfer between liquid and vapor phases. The model is validated against experimental data from NASA's K-site tank facility, specifically experimental case 225, which involved pressurization and controlled expulsion of liquid hydrogen. Various turbulence models are evaluated to assess their influence on model accuracy. The CFD simulations successfully replicate key thermodynamic behaviors observed during the experiments, including pressure evolution, temperature profiles, and phase-change dynamics at the vapor-liquid interface. The predicted tank pressures, temperatures, and pressurant requirements agree with experimental data, with pressurant mass predictions within 16\% of observed values. This study highlights the importance of selecting appropriate turbulence models to accurately simulate complex flow and heat transfer phenomena during tank pressurization and expulsion. By enhancing the accuracy and reliability of CFD models for liquid hydrogen under cryogenic conditions, this research contributes to developing efficient cryogenic propellant management strategies for future space missions.

Computational Fluid Dynamics↗
NASA NTRSDate not supplied

Validation of a Two-Phase CFD Model for Autogenous Pressurization and Expulsion

This paper presents a two-phase computational fluid dynamics (CFD) model for simulating autogenous pressurization and expulsion in a cryogenic liquid hydrogen storage tank, utilizing a volume-of-fluid (VOF) approach combined with the kinetics-based Schrage equation to accurately capture the phase boundary and interfacial heat, mass, and momentum transfer between vapor and liquid phases. The model is validated against experimental data from NASA's K-site tank facility, specifically experimental case 225, which involved autogenous pressurization and controlled expulsion of liquid hydrogen. Various turbulence models are evaluated to assess their influence on model accuracy. The CFD simulations successfully replicate key thermodynamic behaviors observed during the experiments, including pressure evolution, temperature profiles, and phase-change dynamics at the vapor-liquid interface. The predicted tank pressures and temperatures agree well with experimental data, whereas the pressurant mass predictions are within 16% of observed values. This study emphasizes the importance of selecting appropriate turbulence models to accurately simulate the complex flow and heat transfer phenomena during tank autogenous pressurization and expulsion. By improving the accuracy and reliability of CFD models for these processes, this research contributes to developing efficient cryogenic propellant management strategies for future space missions.

Computational Fluid Dynamics↗
DOE OSTI2024

Variation of the Passive Film on Compositionally Concentrated Dual-Phase Al 0.3 Cr 0.5 Fe 2 Mn 0.25 Mo 0.15 Ni 1.5 Ti 0.3 and Implications for Corrosion

The passive film on a dual-phase Al 0.3 Cr 0.5 Fe 2 Mn 0.25 Mo 0.15 Ni 1.5 Ti 0.3 FCC + Heusler (L2 1 ) compositionally concentrated alloy formed during extended exposure to an applied potential in the passive range in dilute chloride solution was characterized. Each phase, with its own distinct composition of passivating elements, formed unique passive films separated by a heterophase interface. High-resolution, surface sensitive characterization enabled chemical analysis of the passive film formed over individual phases. The film formed over the L2 1 phase had a higher concentration of Al, Ni, and Ti, while the film formed over FCC phase was of similar thickness but contained comparatively higher Cr, Fe, and Mo concentrations, consistent with the differences in bulk microstructure composition. The passive film was continuous across phase boundaries and the distribution of passivating elements (Al, Cr, and Ti) indicated both phases were independently passivated. Spatially resolved analysis of the surface chemistry of the dual-phase CCA revealed that the cation with the highest composition in passive film formed on the FCC phase was Cr (52.4 at. pct) and for the L2 1 phase was Ti (53.1 at. pct) despite the bulk concentration of each element being below 20 at. pct in their respective phases. Al, Cr, and Ti were enriched in both phases within the passive film relative to their respective bulk compositions. In parallel studies, single-phase alloys with compositions representative of the FCC and L2 1 phases were synthesized to evaluate the corrosion behavior of each phase in isolation. The corrosion behavior of the dual-phase alloy showed passivity evidenced by a pitting potential of 0.615 V SCE in 0.01 M NaCl. The pitting potential and other electrochemical parameters suggested a combination of behaviors of both single-phase samples, suggesting that the global corrosion behavior may be represented by a composite theory applied to phases, their area fractions, and interphase length. However, the interphase in the dual-phase CCA was a local corrosion initiation site and may limit localized corrosion protectiveness. The alloy design implications for optimization of second phase structure and morphology are discussed.

36 MATERIALS SCIENCE↗
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 OSTI2012

Phase transition and metallization of FeO at high pressures and temperatures

Wuestite, Fe{sub 1-x}O, is an important component in the mineralogy of Earth's lower mantle and may also be a component of the core. Therefore its high pressure-temperature behavior, including its electronic structure, is essential to understanding the nature and evolution of Earth's deep interior. We performed X-ray diffraction and radiometric measurements on wuestite in a laser-heated diamond anvil cell, finding an insulator-metal transition at high pressures and temperatures. Our data show a negative slope for this apparently isostructural phase boundary, which is characterized by a volume decrease and emissivity increase. The metallic phase of FeO is stable at conditions of the lower mantle and core, which has implications for the high P-T character of Fe-O bonds, magnetic field propagation, and lower mantle conductivity.

58 GEOSCIENCES↗
DOE OSTI2017

Highly responsive ground state of PbTaSe 2 : Structural phase transition and evolution of superconductivity under pressure

Transport and magnetic studies of PbTaSe 2 under pressure suggest the existence of two superconducting phases with the low temperature phase boundary at ~ 0.25 GPa that is defined by a very sharp, first order, phase transition. The first order phase transition line can be followed via pressure dependent resistivity measurements, and is found to be near 0.12 GPa near room temperature. Transmission electron microscopy and x-ray diffraction at elevated temperatures confirm that this first order phase transition is structural and occurs at ambient pressure near ~ 425 K. The new, high temperature/high pressure phase has a similar crystal structure and slightly lower unit cell volume relative to the ambient pressure, room temperature structure. Based on first-principles calculations this structure is suggested to be obtained by shifting the Pb atoms from the 1 a to 1 e Wyckoff position without changing the positions of Ta and Se atoms. PbTaSe 2 has an exceptionally pressure sensitive, structural phase transition with Δ T s / Δ P ≈ -1400 K/GPa near room temperature, and ≈ -1700 K/GPa near 4 K. This first order transition causes a ~ 1 K (~ 25 % ) steplike decrease in T c as pressure is increased through 0.25 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Interpretable machine learning study of the many-body localization transition in disordered quantum Ising spin chains

We apply support vector machine (SVM) to study the phase transition between many-body localized and thermal phases in a disordered quantum Ising chain in a transverse external field. The many-body eigenstate energy E is bounded by a bandwidth W = E max – E min . The transition takes place on a phase diagram spanned by the energy density ε = 2(E – E min )/W and the disorder strength δJ of the spin interaction uniformly distributed within [ – δJ, δJ], formally parallel to the mobility edge in Anderson localization. In our paper, we use the labeled probability density of eigenstate wave functions belonging to the deeply localized and thermal regimes at two different energy densities (ε's) as the training set, i.e., providing labeled data at four corners of the phase diagram. Then we employ the trained SVM to predict the whole phase diagram. The obtained phase boundary qualitatively agrees with previous work using entanglement entropy to characterize these two phases. We further analyze the decision function of the SVM to interpret its physical meaning and find that it is analogous to the inverse participation ratio in configuration space. Our findings demonstrate the ability of the SVM to capture potential quantities that may characterize the many-body localization phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Assessment of Physics Models for Phase Transition Kinetics

The time dependence of phase diagrams and how to model rate dependent transitions remains one of the key unanswered questions in physics. When a material is loaded dynamically through equilibrium phase boundaries, it is the kinetics that determines the real time expression of a phase transition. Here we report the atomic and nanosecond-scale quantification of kinetics of shock-driven phase transition in multiple materials. We uniquely make use of a both a simple shock as well as shock-and-hold loading pathways compress different crystalline solids and induce structural phase transitions below melt. Coupling shock loading with time-resolved synchrotron x-ray diffraction (DXRD), we probe the structural transformations of these solids in the short-lived high pressure and temperature states generated. The novelty and power of using DXRD for the assessment of kinetics of phase transitions lies in the ability to discover and identify new phases and to examine kinetics without prior knowledge of a material's phase diagram. Our results provide a quantified expression and a physics model of kinetics of formation of high-pressure phases under shock loading: transition incubation time, evolution, completion time and crystallization rate.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Indication of a twist-grain-boundary-twist-bend phase of flexible core bent-shape chiral dimers

The consequence of the molecular chirality of chiral additives on the nanostructure of the twist-bend nematic (N TB ) liquid crystal phase with ambidextrous chirality and nanoscale pitch due to spontaneous symmetry breaking is studied. It is observed that the ambidextrous nanoscale pitch of the N TB phase increases by 50% due to 3% chiral additive, and the chiral transfer among the biphenyl groups disappears in the N TB * phase. Most significantly, a twist-grain boundary (TGB) type phase is found at c > 1.5 wt% chiral additive concentrations below the usual N* phase and above the non-CD active N TB * phase. In such a TGB type phase, the adjacent blocks of pseudo-layers of the nanoscale pitch rotate across the grain boundaries.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Anharmonicity and Phase Diagram of Magnesium Oxide in the Megabar Regime

With density functional molecular dynamics simulations, we computed the phase diagram of MgO from 50 to 2000 GPa up to 20000 K. Via thermodynamic integration (TDI), we derive the Gibbs free energies of the B1, B2, and liquid phases and determine their phase boundaries. With TDI and a pseudo-quasi-harmonic approach, we show that anharmonic effects are important and stabilize the B1 phase in particular. As a result, the B1-B2 transition boundary in the pressure-temperature plane exhibits a steep slope. We predict the B1-B2-liquid triple point to occur at approximately T= 10000 K and P = 370 GPa, which is higher in pressure than was inferred with quasi-harmonic methods alone. We predict the principal shock Hugoniot curve to enter the B2 phase stability domain but only over a very small range of parameters. Here, this may render it difficult to observe this phase with shock experiments because of kinetic effects.

3-dimensional systems↗
DOE OSTI2015

High pressure–temperature phase diagram of 1,1-diamino-2,2-dinitroethylene (FOX-7)

In this study, the pressure–temperature (P–T) phase diagram of 1,1-diamino-2,2-dinitroethylene (FOX-7) was determined by in situ synchrotron infrared radiation spectroscopy with the resistively heated diamond anvil cell (DAC) technique. The stability of high-P–T FOX-7 polymorphs is established from ambient pressure up to 10 GPa and temperatures until decomposition. The phase diagram indicates two near isobaric phase boundaries at ~2 GPa (α → I) and ~5 GPa (I → II) that persists from 25 °C until the onset of decomposition at ~300 °C. In addition, the ambient pressure, high-temperature α → β phase transition (~111 °C) lies along a steep boundary (~100 °C/GPa) with a α–β–δ triple point at ~1 GPa and 300 °C. A 0.9 GPa isobaric temperature ramping measurement indicates a limited stability range for the γ-phase between 0.5 and 0.9 GPa and 180 and 260 °C, terminating in a β–γ–δ triple point. With increasing pressure, the δ-phase exhibited a small negative dT/dP slope (up to ~0.2 GPa) before turning over to a positive 70 °C/GPa slope, at higher pressures. The decomposition boundary (~55 °C/GPa) was identified through the emergence of spectroscopic signatures of the characteristic decomposition products as well as trapped inclusions within the solid KBr pressure media.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Microstructure and functionality of a uniquely graded super duplex stainless steel designed by a novel arc heat treatment method

Highlights: • A uniquely graded duplex stainless steel microstructure was fully characterized. • Nitrogen depletion occurred by solid state diffusion next to the fusion boundary. • Phase fractions and stability were compared to thermodynamic calculations. • Orientation relationships and morphology of sigma, chi, nitrides and R were studied. • A diagram summarizing functionality of aged duplex microstructures is introduced. - Abstract: A novel arc heat treatment technique was applied to design a uniquely graded super duplex stainless steel (SDSS), by subjecting a single sample to a steady state temperature gradient for 10 h. A new experimental approach was used to map precipitation in microstructure, covering aging temperatures of up to 1430 °C. The microstructure was characterized and functionality was evaluated via hardness mapping. Nitrogen depletion adjacent to the fusion boundary depressed the upper temperature limit for austenite formation and influenced the phase balance above 980 °C. Austenite/ferrite boundaries deviating from Kurdjumov–Sachs orientation relationship (OR) were preferred locations for precipitation of σ at 630–1000 °C, χ at 560–1000 °C, Cr{sub 2}N at 600–900 °C and R between 550 °C and 700 °C. Precipitate morphology changed with decreasing temperature; from blocky to coral-shaped for σ, from discrete blocky to elongated particles for χ, and from polygonal to disc-shaped for R. Thermodynamic calculations of phase equilibria largely agreed with observations above 750 °C when considering nitrogen loss. Formation of intermetallic phases and 475 °C-embrittlement resulted in increased hardness. A schematic diagram, correlating information about phase contents, morphologies and hardness, as a function of exposure temperature, is introduced for evaluation of functionality of microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Quantum phase transitions between a class of symmetry protected topological states

The subject of this paper is the phase transition between symmetry protected topological states (SPTs). We consider spatial dimension d and symmetry group G so that the cohomology group, Hd+1(G,U(1)), contains at least one Z2n or Z factor. We show that the phase transition between the trivial SPT and the root states that generate the Z2n or Z groups can be induced on the boundary of a (d+1)-dimensional View the MathML source-symmetric SPT by a View the MathML source symmetry breaking field. Moreover we show these boundary phase transitions can be “transplanted” to d dimensions and realized in lattice models as a function of a tuning parameter. The price one pays is for the critical value of the tuning parameter there is an extra non-local (duality-like) symmetry. In the case where the phase transition is continuous, our theory predicts the presence of unusual (sometimes fractionalized) excitations corresponding to delocalized boundary excitations of the non-trivial SPT on one side of the transition. This theory also predicts other phase transition scenarios including first order transition and transition via an intermediate symmetry breaking phase.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Stability and breakdown of Ca{sup 13}CO{sub 3} melt associated with formation of {sup 13}C-diamond in static high pressure experiments up to 43 GPa and 3900 K

Melting of calcium carbonate Ca{sup 13}CO{sub 3}, stability of the melt and its decomposition were studied in static high pressure experiments at pressures of 11-43 GPa and temperatures of 1600-3900 K using diamond anvil cell technique with laser heating. We observed formation of {sup 13}C-graphite (below 16 GPa) and {sup 13}C-diamond (between 16 and 43 GPa) on decomposition of the Ca{sup 13}CO{sub 3} melt at temperatures above 3400 K. At temperatures below 3400 K congruent melting of calcium carbonate was confirmed. The experimental results were applied to construction of the phase diagram of CaCO{sub 3} up to 43 GPa and 3900 K focusing at the melting curve of calcium carbonate and the decomposition phase boundary of CaCO{sub 3} melt. - Graphical abstract: Highlights: Black-Right-Pointing-Pointer Phase states of CaCO{sub 3} were studied at P=11-43 GPa and T=1600-3900 K. Black-Right-Pointing-Pointer {sup 13}C-diamond easily crystallizes in carbonate-carbon (Ca{sup 13}CO{sub 3-}{sup 13}C-graphite) melt-solutions. Black-Right-Pointing-Pointer Ca-carbonate melts congruently that was observed in experiments in DAC with laser heating. Black-Right-Pointing-Pointer Decomposition of CaCO{sub 3} melt, indicated by formation of graphite and/or diamond. Black-Right-Pointing-Pointer Decomposition of CaCO{sub 3} was observed at temperatures above 3400 K in the pressure interval studied.

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

Microstructurally Strained Pyrochlore–Perovskite Biphasic Electrocatalysts for the Oxygen Evolution Reaction

Efficiency of water splitting for hydrogen production is often limited by the sluggish kinetics of multiple electronic transfers required in the heterogeneous oxygen evolution reaction (OER). Catalyst design for reducing the high OER overpotential remains a major scientific challenge. Lattice-strain engineering, a method for tuning the electronic structure and surface geometric configuration of active sites, may greatly affect the interaction between adsorbates and catalytic surfaces for high activity and stability. Here, in this study, we present the synthesis of biphasic oxides of YPrSrRuMnO x , which consists of distinct phases of Y 2 Ru 2 O 7 pyrochlore and (Pr 0.7 Sr 0.3 )MnO 3 perovskite, and the development of a suitable analytical approach to study the strain–catalytic property relationship. Linear sweep voltammetry results reveal that the biphasic oxide exhibits approximately 3.1 times greater mass activity and 2.4 times larger turnover frequency (TOF) than single-phase Y 2 Ru 2 O 7 in the 0.1 M HClO 4 electrolyte. The biphasic catalyst is also about 3 times more stable than the single-phase oxide under acidic conditions. X-ray photoelectron spectroscopy, nitrogen isotherm, and electrochemical surface area analyses indicate that the oxidation state, specific surface area, and electrochemical surface area do not cause enough difference in the observed enhancement of OER performance. We examined the effects of microstrain on electrocatalysis, originating from lattice mismatch between different phases, using three different structural models. Specifically, we compared the Williamson–Hall method, standard stress–strain analysis, and Rietveld refinement in analyzing the structure–property relationship. Strain mapping using geometric phase analysis (GPA) further revealed significant microstrain and lattice dislocations localized near phase boundaries in the biphasic oxide, in contrast to the uniform strain in single-phase materials. The results reveal that the increased microstrain correlates well with the improved OER performance, as the biphasic oxide catalyst exhibits 2–3 times greater microstrain than Y 2 Ru 2 O 7 pyrochlore.

electrocatalysts↗
DOE OSTI2012

Microfabrication of controlled-geometry samples for the laser-heated diamond-anvil cell using focused ion beam technology

The pioneering of x-ray diffraction with in situ laser heating in the diamond-anvil cell has revolutionized the field of high-pressure mineral physics, expanding the ability to determine high-pressure, high-temperature phase boundaries and equations of state. Accurate determination of high-pressure, high-temperature phases and densities in the diamond-anvil cell rely upon collinearity of the x-ray beam with the center of the laser-heated spot. We present the development of microfabricated samples that, by nature of their design, will have the sample of interest in the hottest portion of the sample. We report initial successes with a simplified design using a Pt sample with dimensions smaller than the synchrotron-based x-ray spot such that it is the only part of the sample that absorbs the heating laser ensuring that the x-rayed volume is at the peak hotspot temperature. Microfabricated samples, synthesized using methods developed at The Ohio State University's Mineral Physics Laboratory and Campus Electron Optics Facility, were tested at high P-T conditions in the laser-heated diamond-anvil cell at beamline 16 ID-B of the Advanced Photon Source. Pt layer thicknesses of {le} 0.8 {micro}m absorb the laser and produce accurate measurements on the relative equations of state of Pt and PtC. These methods combined with high-purity nanofabrication techniques will allow for extension by the diamond-anvil cell community to multiple materials for high-precision high-pressure, high-temperature phase relations, equations of state, melting curves, and transport properties.

43 PARTICLE ACCELERATORS↗