SEARCH · Search NASA

Results for “intermediate phase”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 973 records · Page 54

All sources NASA NTRS DOE OSTI

DOE OSTI2018

Influence of Mn addition on the microstructure and mechanical properties of a directionally solidified γ-TiAl alloy

Highlights: • Mn addition can significantly improve the yield strength of TiAl alloy. • Introduction of Mn facilitates the operation of twinning-controlled deformation. • Twin-dislocation interactions cause a continuous increase in work hardening rate. - Abstract: TiAl alloys with nominal compositions of Ti-47Al-2Nb-2Cr-(0, 1, 3, 5)Mn were prepared via electromagnetic cold crucible directional solidification (ECCDS), and the influence of Mn addition on the microstructure and mechanical properties of the alloys was investigated. The experimental results showed that the Mn atoms were dissolved within the TiAl alloy, and no Mn compounds were formed. Based on the X-ray diffraction (XRD) analysis results, the peak angle of the Mn-containing sample shifted to a higher value, indicating lattice shrinkage. The Mn addition also increased the volume fraction of the B2 phase. The yield strength of the TiAl alloy monotonically increased as the content of the substitutional-solute Mn atoms increased. The ultimate strengths of the TiAl alloys containing 1 at.%, 3 at.%, and 5 at.% Mn consequently decreased because micro-cracks were preferentially formed in the B2 phase during room-temperature deformation. The introduction of substitutional-solute Mn atoms could result in a reduction of the stacking-fault energy of the γ phase, and facilitate the operation of twinning-controlled plastic-deformation during the intermediate stage of the plastic deformation process. The interaction between the deformation twins and movable dislocations led to a continuous increase in the work-hardening rate.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Reversible hydrogen storage in multilayer graphane: Lattice dynamics, compressibility, and heat capacity studies

Multilayer graphane (hydride of graphite) is a crystalline hydrocarbon of composition CH, which can be synthesized from graphite and molecular hydrogen at pressures above 2GPa [V.E. Antonov et al. Carbon 100 (2016) 465]. Using X-ray diffraction, this compound was tentatively identified as the “graphane II” phase of 3D-graphane predicted by ab initio calculations [X.-D. Wen et al. PNAS 108 (2011) 6833] and consisting of layers of 2D-graphane in the “chair” conformation. When heated in a vacuum, the compound does not form any intermediate hydrocarbons and reversibly decomposes back into graphite and hydrogen at 770–920 K. In the present work, almost single-phase samples of graphite hydride and deuteride were synthesized at 7.4 GPa and 870 K. Their investigation by inelastic neutron scattering supplemented by ab initio calculations gave spectra g(E) of the phonon density of states with a gap of about 15 meV at approx. 100 meV, which is a unique identifier for the chair form of graphane. The equation of state V(P) of the hydride was studied at room temperature and hydrogen pressures up to 53 GPa by synchrotron X-ray diffraction in a diamond anvil cell. Further, the graphane II phase did not react with the surrounding hydrogen and did not undergo any phase transformations upon the compression and after heating to 1500 K at 53GPa. The high thermal and pressure stability of this exotic phase makes it an important part of the C–H system. The obtained g(E) spectra of graphite hydride and deuteride were used to calculate temperature dependences of their heat capacity. Measurements of the heat capacity at temperatures 120–673 K confirmed the good accuracy of these calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Low Thermal Conductivity in Heteroanionic Materials with Layers of Homoleptic Polyhedra

Although BiAgOSe, an analogue of a well-studied thermoelectric material BiCuOSe, is thermodynamically stable, its synthesis is complicated by the low driving force of formation from the stable binary and ternary intermediates. Here we have developed a “subtraction strategy” to suppress byproducts and produce pure phase BiAgOSe using hydrothermal methods. Electronic structure calculations and optical characterization show that BiAgOSe is an indirect bandgap semiconductor with a bandgap of 0.95 eV. The prepared sample exhibits lower lattice thermal conductivities (0.61 W·m –1 ·K –1 at room temperature and 0.35 W·m –1 ·K –1 at 650 K) than BiCuOSe. Further, lattice dynamical simulations and variable temperature diffraction measurements demonstrate that the low lattice thermal conductivity arises from both the low sound velocity and high phonon–phonon scattering rates in BiAgOSe. These in turn result primarily from the soft Ag–Se bonds in the edge-sharing AgSe 4 tetrahedra and large sublattice mismatch between the quasi-two-dimensional [Bi 2 O 2 ] 2+ and [Ag 2 Se 2 ] 2– layers. These results highlight the advantages of manipulating the chemistry of homoleptic polyhedra in heteroanionic compounds for electronic structure and phonon transport control.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

High power rechargeable magnesium/iodine battery chemistry

Rechargeable magnesium batteries have attracted considerable attention because of their potential high energy density and low cost. However, their development has been severely hindered because of the lack of appropriate cathode materials. Here we report a rechargeable magnesium/iodine battery, in which the soluble iodine reacts with Mg 2+ to form a soluble intermediate and then an insoluble final product magnesium iodide. The liquid–solid two-phase reaction pathway circumvents solid-state Mg 2+ diffusion and ensures a large interfacial reaction area, leading to fast reaction kinetics and high reaction reversibility. As a result, the rechargeable magnesium/iodine battery shows a better rate capability (180 mAh g –1 at 0.5 C and 140 mAh g –1 at 1 C) and a higher energy density (~400 Wh kg –1 ) than all other reported rechargeable magnesium batteries using intercalation cathodes. As a result, this study demonstrates that the liquid–solid two-phase reaction mechanism is promising in addressing the kinetic limitation of rechargeable magnesium batteries.

25 ENERGY STORAGE↗

DOE OSTI2015

Magnetism in Na-filled Fe-based skutterudites

The interplay of superconductivity and magnetism is a subject of ongoing interest, stimulated most recently by the discovery of Fe-based superconductivity and the recognition that spin-fluctuations near a magnetic quantum critical point may provide an explanation for the superconductivity and the order parameter. We investigate magnetism in the Na filled Fe-based skutterudites using first principles calculations. NaFe 4 Sb 12 is a known ferromagnet near a quantum critical point. We find a ferromagnetic metallic state for this compound driven by a Stoner type instability, consistent with prior work. In accord with prior work, the magnetization is overestimated, as expected for a material near an itinerant ferromagnetic quantum critical point. NaFe 4 P 12 also shows a ferromagnetic instability at the density functional level, but this instability is much weaker than that of NaFe 4 Sb 12 , possibly placing it on the paramagnetic side of the quantum critical point. NaFe 4 As 12 shows intermediate behavior. We also present results for skutterudite FeSb 3 , which is a metastable phase that has been reported in thin film form.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Reversibility, pattern formation, and edge transport in active chiral and passive disk mixtures

In this study, we numerically examine mixtures of circularly moving and passive disks as a function of density and active orbit radius. For low or intermediate densities and/or small orbit radii, the system can organize into a reversible partially phase separated labyrinth state in which there are no collisions between disks, with the degree of phase separation increasing as the orbit radius increases. As a function of orbit radius, we find a divergence in the number of cycles required to reach a collision-free steady state at a critical radius, while above this radius, the system remains in a fluctuating liquid state. For high densities, the system can organize into a fully phase separated state that is mostly reversible, but collisions at the boundaries between the phases lead to a net transport of disks along the boundary edges in a direction determined by the chirality of the active disk orbits. We map the dynamic phases as a function of density and orbit radii and discuss the results in terms of the reversible-irreversible transition found in other periodically driven non-thermal systems. Finally, we also consider mixtures of circularly driven disks and ac driven disks where the ac drive is either in or out of phase with the circular motion and find a rich variety of pattern forming and reentrant disordered phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality

Significance It is primarily at their surfaces that solids interact with their environments. What is the physics behind the measurable properties of clean metallic surfaces? To answer this question, we calculate surface energies, work functions, and surface interlayer relaxations for aluminum and seven d -electron metals, using a sequence of exchange-correlation density functionals of increasing sophistication. While the simplest one, the local density approximation, works well through error cancellation, the usually more realistic Perdew–Burke–Ernzerhof functional underestimates both surface energies and work functions. The more advanced functionals, including the new strongly constrained and appropriately normed (SCAN) and SCAN+rVV10, demonstrate the unexpected importance of intermediate and long-range van der Waals attraction (seamlessly included in the random phase approximation).

36 MATERIALS SCIENCE↗

DOE OSTI2016

Combined effects of Sr substitution and pressure on the ground states in CaFe 2 As 2

Here, we present a detailed study of the combined effects of Sr substitution and hydrostatic pressure on the ground-state properties of CaFe 2 As 2 . Measurements of the electrical resistance and magnetic susceptibility, both at ambient and finite pressure P ≤ 2 GPa, were performed on Ca 1–x Sr x Fe 2 As 2 single crystals grown out of Sn flux. We find that by Sr substitution the transition temperature to the magnetic/structural phase is enhanced and therefore a higher pressure is needed to suppress the transition to lowest temperature. In addition, the transition to the collapsed tetragonal phase is found at a pressure, which is distinctly higher than in the pure compound. This implies that the stability ranges of both phases shift on the pressure-axis upon doping, but the latter one with a higher rate. These observations suggest the possibility of separating the two phase lines, which intersect already at elevated temperatures for x = 0 and low Sr concentration levels. For x = 0.177, we find strong evidence that both phases remain separated down to the lowest temperature and that a zero-resistance state emerges in this intermediate pressure window. This observation indicates that Sr substitution combined with hydrostatic pressure provides another route for stabilizing superconductivity in CaFe 2 As 2 . Lastly, our results are consistent with the notion that (i) preserving the fluctuations associated with the structural-magnetic transition to low temperatures is vital for superconductivity to form in this material and that (ii) the nonmagnetic collapsed tetragonal phase is detrimental for superconductivity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Superconducting phase of Ti x O y thin films grown by molecular beam epitaxy

Here we investigate the complex relationship between the growth conditions and the structural and transport properties of Ti x O y thin films grown by molecular beam epitaxy. Transport properties ranging from metallicity to superconductivity and insulating states are stabilized by effectively tuning the O/Ti ratio via the Ti flux rate and the O partial pressure P Ox for films grown on (0001)-Al 2 O 3 substrates at 850° C. A cubic c-TiO 1±δ buffer layer is formed for low O/Ti ratios, while a corundum cr-Ti 2 O 3 layer is formed under higher-oxidizing conditions. Metallicity is observed for c-TiO 1-δ buffer layers. The superconducting γ -Ti 3 O 5 Magnéli phase is found to nucleate on a c-TiO 1-δ buffer for intermediate POx conditions, and an insulator-superconducting transition is observed at 4.5 K (T$^{onset}_{C}$ = 6K) for 85 nm thick films. Strain relaxation of γ -Ti 3 O 5 occurs with increasing film thickness and correlates with a thickness-dependent increase in T C observed for Ti x O y thin films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe 3+ chalcogenide chain

Motivated by recent developments in the study of quasi-one-dimensional iron systems with Fe 2+ , we comprehensively study an Fe 3+ chalcogenide chain system. Based on first-principles calculations, the Fe 3+ chain has a similar electronic structure to that discussed before for the Fe 2+ chain, because of the similar Fe⁢𝑋 4 (𝑋 = S or Se) tetrahedron-chain geometry. Furthermore, a three-orbital electronic Hubbard model for this chain was constructed using the density matrix renormalization group method. A robust antiferromagnetic coupling was unveiled in the chain direction. In addition, in the intermediate electronic correlation 𝑈/𝑊 region, we found an interesting orbital-selective Mott phase with the coexistence of localized and itinerant electrons (𝑈 is the on-site Hubbard repulsion, while 𝑊 is the electronic bandwidth) based on the orbital-selective behavior observed in the charge fluctuations. Furthermore, we do not observe any obvious pairing tendency in the Fe 3+ chain in the electronic-correlation 𝑈/𝑊 region, where superconducting pairing tendencies were reported before in iron ladders. This suggests that superconductivity is unlikely to emerge in the Fe 3+ systems. Finally, our results clearly establish the similarities and differences between Fe 2+ and Fe 3+ iron chains, as well as iron ladders.

density matrix renormalization group↗

DOE OSTI2018

KinBot

KinBot 2.0 searches for chemical reaction pathways for gas-phase systems containing C, H, and O atoms. It determines the structure of key intermediates and products, characterizes their molecular structure and related properties, and creates an output that can be conveniently used to calculate rate coefficients by other codes.

Zador, Judit↗

DOE OSTI2016

A luminous peculiar type IA supernova SN 2011HR: More like SN 1991T or SN 2007if?

Photometric and spectroscopic observations of a slowly declining, luminous Type Ia supernova (SN Ia) SN 2011hr in the starburst galaxy NGC 2691 are presented. SN 2011hr is found to peak at M{sub B} = −19.84±0.40 mag, with a postmaximum decline rate Δm{sub 15}(B) = 0.92 ± 0.03 mag. From the maximum-light bolometric luminosity, L = (2.30±0.90)×10{sup 43} erg s{sup −1}, we estimate the mass of synthesized {sup 56}Ni in SN 2011hr to be M({sup 56}Ni) = 1.11±0.43 M{sub ⊙}. SN 2011hr appears more luminous than SN 1991T at around maximum light, and the absorption features from its intermediate-mass elements (IMEs) are noticeably weaker than those of the latter at similar phases. Spectral modeling suggests that SN 2011hr has IMEs of ∼0.07 M{sub ⊙} in the outer ejecta, which is much lower than the typical value of normal SNe Ia (i.e., 0.3–0.4 M{sub ⊙}) and is also lower than the value of SN 1991T (i.e., ∼0.18 M{sub ⊙}). These results indicate that SN 2011hr may arise from a Chandrasekhar-mass white dwarf progenitor that experienced a more efficient burning process in the explosion. Nevertheless, it is still possible that SN 2011hr may serve as a transitional object connecting the SN 1991T-like SNe Ia with a superluminous subclass like SN 2007if given that the latter also shows very weak IMEs at all phases.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1981

Orbit Transfer Vehicle (OTV) engine study, phase "A" extension 2

The operation of the Advanced Expander Cycle OTV engine was evaluated at high mixture ratios, and intermediate and low thrust levels to establish the impact upon the engine design and costs, and/or operating characteristics. The engine operation was analyzed at tank head and pumped idle conditions with the nozzle extension retracted. The engine performance, weight, and envelope parametrics data were expanded to include mixture ratios of 7.5 and 8.0.

Christensen, K. L.↗

NASA NTRS1982

Olivine flotation and settling experiments on the join Mg2SiO4-Fe2SiO4

Results are presented of a study of some unusual density relations between olivine and coexisting liquid in the system fosterite-fayalite. At 1 atmosphere pressure it is found that olivine floats on its coexisting liquid for intermediate compositions on this binary because of extreme partitioning of Fe into the melt phase. At 20 kilobars, the usual behavior of olivine settling is found to occur because the partitioning of Fe in the melt is reduced, aided possibly by the dissolution of CO2 in the melt from the use of a graphite container. It is determined that olivine flotation and settling are rapid in a time period of only a few hours because viscosities are slightly greater than that of paraffin oil at room temperature. Some adcumulate textures with good triple junction grain boundaries are found to be developed. Observations of differentiated magmatic systems suggest that the mechanisms by which magmas can differentiate vary considerably in the ultramafic to tholeiitic compositional range.

Herzberg, C. T.↗

NASA NTRS1983

Voyager 2 photopolarimeter observations of Titan

Observations of Titan's whole-disk polarization at 2460 and 7500 A are presented and analyzed in terms of model scattering atmospheres. If the Titan aerosols are spherical or nearly spherical, no single combination of refractive index and size distribution is able to fit data at both wavelengths. However, a vertically inhomogeneous distribution suggested by Tomasko and Smith (1980), characterized by a size gradient with altitude, fits the data at 2640 A moderately well but must be modified at intermediate and large optical depths to fit the 7500-A data. Results for synthetic phase functions indicate that the single-scattering polarization must be 70 percent or larger in the UV and 78 percent or larger in the near-IR at 90-deg phase angle, depending on the phase function. If the correct phase function is similar to that for 0.5-micron-radius spheres, the UV single-scattered polarization must be 84 percent and the near-IR single-scattered polarization must be over 90 percent. Such large polarizations are impossible for 0.5-micron-radius spheres but may be possible for nonspherical particles with effective radii near 0.5 micron, although the existence of nonspherical particles with the scattering properties required by these and other observations has not been demonstrated.

West, R. A.↗

NASA NTRS1984

Experimental techniques for cross-section measurements

Attention is given to electron collision phenomena which can be studied under single-collision conditions at low and intermediate electron impact energies, ranging from threshold to a few hundred eV, using gas phase molecular targets. Several of the experimental methods discussed were first developed and applied to atoms, but are equally applicable to molecules with minor modifications in the interpretation of the data, due to the greater complexity of molecular systems.

Trajmar, S.↗

NASA NTRS1989

Stability robustness improvement of direct eigenspace assignment based feedback systems using singular value sensitivities

A methodology to improve the stability robustness of feedback control systems designed using direct eigenspace assignment techniques is presented. The method consists of considering the sensitivity of the minimum singular value of the return difference transfer matrix at the plant input to small changes in the desired closed-loop eigenvalues and the specified elements of the desired closed-loop eigenvectors. Closed-form expressions for the gradient of the minimum return difference singular value with respect to desired closed-loop eigenvalue and eigenvector parameters are derived. Closed-form expressions for the gradients of the control feedback gains with respect to the specified eigenspace parameters are obtained as an intermediate step. The use of the gradient information to improve the guaranteed gain and phase margins in eigenspace assignment based designs is demonstrated by application to an advanced fighter aircraft.

Garg, Sanjay↗

NASA NTRS1989

Stability robustness improvement of direct eigenspace assignment based feedback systems using singular value sensitivities

Garg, Sanjay↗