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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A strain-driven thermotropic phase boundary in BaTiO 3 at room temperature by cycling compression

In BaTiO 3 single crystals, we observed a strain-driven phase transition from the tetragonal phase to the tetragonal-orthorhombic phase boundary which can be introduced by slow cycling compressions (a loading of up to 0.5 GPa, strain rate of 10 -4 s -1 , and 100 cycles) at room temperature. Different from the well-known tetragonal to cubic phase transition under stress (~2 GPa), it only takes place locally around bent 90° domain walls. The inhomogeneous local stress and electrical fields as well as the mobile point defect pinning effect contribute to the phase re-entrance. Through comparison experiments by in situ synchrotron x-ray diffraction, Raman scattering, and (scanning) transmission electron microscopy, we explored the phase transition mechanism. Based on that, we developed a mechanical method to obtain well-stabilized high-density thermotropic phase boundary structures (with tetragonal, orthorhombic, and bridging monoclinic phases) in BaTiO 3 for potential applications.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Piloted simulation study of two tilt-wing control concepts

A two-phase piloted simulation study was conducted to investigate alternative wing and flap controls for tilt-wing aircraft. The initial phase of the study compared the flying qualities of both a conventional (programmed) flap and an innovative geared flap. The second phase of the study introduced an alternate method of pilot control for the geared flap and further studied the flying qualities of the programmed flap, and two geared flap configurations. In general, the pilot rating showed little variation between the programmed flap and the geared flap control concepts. Some differences between the two concepts were noticed and are discussed in this paper. The addition of pitch attitude stabilization in the second phase of the study greatly enhanced the aircraft flying qualities. This paper describes the simulated tilt-wing aircraft and the flap control concepts and presents the results of both phases of the simulation study.

Birckelbaw, Lourdes G.↗
NASA NTRS1992

Piloted simulation study of two tilt-wing control concepts

A two phase piloted simulation study was conducted to investigate alternative wing and flap controls for tilt-wing aircraft. The initial phase of the study compared the flying qualities of both a conventional (programmed) flap and an innovative geared flap. The second phase of the study introduced an alternate method of pilot control for the geared flap and further studied the flying qualities of the programmed flap, and two geared flap configurations. In general, the pilot ratings showed little difference between the programmed flap and the geared flap control concepts, although differences between the two control concepts were noticed and are discussed in this paper. The addition of pitch attitude stabilization in the second phase of the study greatly enhanced the aircraft flying qualities. This paper describes the simulated tilt-wing aircraft and the flap control concepts, and presents the results of both the first and second phases of the piloted simulation study.

Birckelbaw, Lourdes G.↗
DOE OSTI2022

Stability of a Mixed–Valence Hydrous Iron–Rich Oxide: Implications for Water Storage and Dynamics in the Deep Lower Mantle

Incorporation of water into mantle compositions can have significant effects on the phase relations in the systems. Here, we synthesized an iron-rich hexagonal hydrous phase (referred to as "HH1-phase") under the high pressure-temperature (P-T) conditions of the deep lower mantle and determined the crystal structure of the HH1-phase at 79 GPa using the multigrain crystallography method. The chemical formula obtained was Fe 12.76 O 18 H x (x ~ to 4.5) in the Fe-O-H system. To demonstrate the role of HH1-phase for water storage in multicomponent systems relevant to mantle compositions, we investigated the stability of HH1-phase in both MgO-rich pyrolitic and SiO 2 -rich basaltic compositions. Our results indicate that the HH1-phase serves as major water storage in a pyrolitic composition, whereas the Al-rich CaCl 2 -type δ-phase and SiO 2 phase are major water storage phases in a SiO 2 -rich basaltic composition. Incorporation of considerable amounts of SiO 2 , MgO, and Al 2 O 3 into the HH1-phase expands its stability field from 98 GPa in the Fe-Al-O-H system to at least 108 GPa (corresponding to similar to 2,400 km depth) in the Mg-Si-Al-Fe-O-H system. Plumes of hot upwelling rock rooted at the base of the lower mantle have been proposed as a possible origin of hotspot volcanoes. The hydrous Fe-rich HH1-phase, if included into the material of upwelling plumes, will decompose on its rising to the upper part of the lower mantle and release water. Our results should provide constraints on water storage in the deep lower mantle and have implications for deep mantle dynamics.

58 GEOSCIENCES↗
NASA NTRS2016

Design and Stability of an On-Orbit Attitude Control System Using Reaction Control Thrusters

Basic principles for the design and stability of a spacecraft on-orbit attitude control system employing on-off Reaction Control System (RCS) thrusters are presented. Both vehicle dynamics and the control system actuators are inherently nonlinear, hence traditional linear control system design approaches are not directly applicable. This paper has two main aspects: It summarizes key RCS design principles from earlier NASA vehicles, notably the Space Shuttle and Space Station programs, and introduces advances in the linear modelling and analyses of a phase plane control system derived in the initial development of the NASA's next upper stage vehicle, the Exploration Upper Stage (EUS). Topics include thruster hardware specifications, phase plane design and stability, jet selection approaches, filter design metrics, and RCS rotational maneuver logic.

Hall, Robert A.↗
NASA NTRS2015

Design and Stability of an On-Orbit Attitude Control System Using Reaction Control Thrusters

Principles for the design and stability of a spacecraft on-orbit attitude control system employing on-off Reaction Control System (RCS) thrusters is presented. Both the vehicle dynamics and the control system actuators are inherently nonlinear, hence traditional linear control system design approaches are not directly applicable. This paper has three main aspects: It summarizes key RCS control System design principles from the Space Shuttle and Space Station programs, it demonstrates a new approach to develop a linear model of a phase plane control system using describing functions, and applies each of these to the initial development of the NASA's next generation of upper stage vehicles. Topics addressed include thruster hardware specifications, phase plane design and stability, jet selection approaches, filter design metrics, and automaneuver logic.

Hall, Robert A.↗
DOE OSTI2025

Discovery and Characterization of a Metastable Cubic Interstitial Nickel–Carbon System with an Expanded Lattice

Metastable, i.e., kinetically favored but thermodynamically not stable, interstitial solid solutions of carbon in iron are well-understood. Carbon can occupy the interstitial atoms of the host metal, altering its properties. Alloying of the host metal results in the stabilization of the FeC x phases, widening its application. Pure nickel finds niche applications, mainly focusing on catalysis, while nickel alloys are widely applied, e.g., in gas turbines, reactors, and seawater piping. Nickel carbide (Ni 3 C) is the well-known stable Ni–C system displaying a rhombohedral (R3̅c) crystal structure. Some reports describe an elusive cubic Ni–C system, observed during certain catalytic reactions occurring on nickel and formed by the occupation of the interstitials of the metal with carbon: to date, the stabilization and characterization of this phase have not been accomplished. Hereby, we report on the synthesis of a cubic metastable NiC x phase using chemical vapor deposition of methane on supported nickel nanoparticles. The structure was predicted by DFT/ReaxFF, synthesized and monitored with in situ time-resolved synchrotron XRD, and experimentally confirmed by Rietveld refinement and (S)TEM-EELS under ambient conditions. The results show an Fm3̅m phase with a lattice parameter of a = 3.749 ± 0.037 Å at room temperature, with the highest ever reported atomic percentage of carbon occupying the octahedral interstices of 23.1%, resulting in a NiC 0.3 phase. The degree of occupation of the interstitial voids by carbon can be controlled, enabling the tuning of the host metal’s d-spacing and composition, highlighting the applicability of this synthesis route for catalytic nanoparticle preparation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Superconducting Bi1.5Pb0.5Sr2Ca2Cu3O(x) ceramics by rapid melt quenching and glass crystallization

A glass of nominal Bi(1.5)Pb(0.5)Sr2Ca2Cu3O(x) composition, prepared by rapid quenching of the melt, showed a glass transition temperature of 383 C, crystallization temperature of 446 C, melting temperature of 855 C, and bulk density of 5.69 g/cu cm in air. The activation energy for crystallization of the glass was estimated to be 292kJ/mol from non-isothermal DSC. On heating in oxygen, the glass showed a slow and continuous weight gain starting at approximately 530 C which reached a plateau at approximately 820 C. The weight gained during heating was retained on cooling to ambient conditions indicating an irreversible oxidation step. The influence of annealing conditions on the formation of various phases in the glass has been investigated. The Bi(2)Sr(2)Ca(0)Cu(1)O(6) phase crystallized out first followed by formation of other phases at higher temperatures. The high-T(sub c) phase, isostructural with Bi(2)Sr(2)Ca(2)Cu(3)O(10) was not detected below 840 C, but its fraction increased with the annealing time at 840 C. A sample annealed at 840 C for 243h in air and furnace cooled showed the highest T(sub c)(R=0) of 107.2K and a narrow transition width, delta T(sub c)(10 to 90 percent), of approximately 2 K. The high T(sub c) phase does not seem to crystallize out directly from the glass but is rather produced at high temperature by reaction between the phases formed at lower temperatures. The kinetics of 110K phase formation was sluggish. It appears that the presence of lead helps in the formation and/or stabilization of the 110 K phase.

Bansal, Narottam P.↗
DOE OSTI2024

Deciphering Chemical/Electrochemical Compatibility of Li 3 InCl 6 in 5.2 V High-Voltage LiCoO 2 All-Solid-State Batteries

Large interfacial resistance is a widely recognized impediment to the advancement of high-voltage, all-solid-state batteries. However, a comprehensive understanding of the fundamental cause behind the interfacial resistance between solid electrolytes and typical layered oxide cathodes has not yet been achieved. Here, we investigated the high-voltage stability of Li 3 InCl 6 and elucidated the underlying interfacial electrochemical reactions between LiCoO 2 and Li 3 InCl 6 . Further, the pairing of Li 3 InCl 6 with LiCoO 2 exhibited a superior capacity retention of 73.6% even at 5.2 V, much higher than 28.2% charged at 4.6 V in lithium-ion batteries after 70 cycles. The enhanced high-voltage stability of ASSBs is attributed to the stable interface formed between LiCoO 2 and Li 3 InCl 6 and the reinforced surface and bulk structure stability. On the other hand, the ultrahigh voltage still causes the partial decomposition of Li 3 InCl 6 and generates interfacial compounds such as InClO and cobalt and indium chlorides/oxides.

25 ENERGY STORAGE↗
DOE OSTI2024

Quantum Spin Dynamics Due to Strong Kitaev Interactions in the Triangular-Lattice Antiferromagnet CsCeSe 2

The extraordinary properties of the Kitaev model have motivated an intense search for new physics in materials that combine geometrical and bond frustration. In this Letter, we employ inelastic neutron scattering, spin wave theory, and exact diagonalization to study the spin dynamics in the perfect triangular-lattice antiferromagnet (TLAF) CsCeSe 2 . This material orders into a stripe phase, which is demonstrated to arise as a consequence of the off-diagonal bond-dependent terms in the spin Hamiltonian. By studying the spin dynamics at intermediate fields, we identify an interaction between the single-magnon state and the two-magnon continuum that causes decay of coherent magnon excitations, level repulsion, and transfer of spectral weight to the continuum that are controlled by the strength of the magnetic field. Our results provide a microscopic mechanism for the stabilization of the stripe phase in TLAF and show how complex many-body physics can be present in the spin dynamics in a magnet with strong Kitaev coupling even in an ordered ground state. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Computational Insights into Phase Equilibria Between Wide-Gap Semiconductors and Contact Materials

Novel wide-band-gap semiconductors are needed for next-generation power electronics, but there is a gap between a promising material and a functional device. Finding stable (metal) contacts is one of the major challenges that is currently dealt with mainly via trial and error. Herein, we computationally investigate the thermochemistry and phase coexistence at the junction between three wide-gap semiconductors, ..beta..-Ga2O3, GeO2, and GaN, and possible contact materials. The pool of possible contacts includes 47 elemental metals and a set of 4 common, n-type transparent conducting oxides (ZnO, TiO2, SnO2, and In2O3). We use first-principles thermodynamics to model the Gibbs free energies of chemical reactions as a function of gas pressure (pO2/pN2) and equilibrium temperature. We deduce whether a semiconductor/contact interface will be stable at relevant conditions or a chemical reaction between them is to be expected, possibly influencing the long-term reliability and performance of devices. We generally find that most elemental metals tend to oxidize or nitridize and form various interface oxide/nitride layers. Exceptions include select late- and post-transition metals and, in the case of GaN, also the alkali metals, which are predicted to exhibit stable coexistence, although in many cases at relatively low gas partial pressures. Similar is true for the transparent conducting oxides, for which, in most cases, we predict a preference toward forming ternary oxides when in contact with ..beta..-Ga2O3 and GeO2. The only exception is SnO2, which we find to form stable contacts with both oxides. Finally, we show how the same approach can be used to predict gas partial pressure vs temperature phase diagrams to help direct synthesis of ternary compounds. We believe these results provide a valuable guidance in selecting contact materials to wide-gap semiconductors and suitable growth conditions.

contact materials↗
DOE OSTI2022

An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films

Abstract The black perovskite phase of CsPbI 3 is promising for optoelectronic applications; however, it is unstable under ambient conditions, transforming within minutes into an optically inactive yellow phase, a fact that has so far prevented its widespread adoption. Here we use coarse photolithography to embed a PbI 2 -based interfacial microstructure into otherwise-unstable CsPbI 3 perovskite thin films and devices. Films fitted with a tessellating microgrid are rendered resistant to moisture-triggered decay and exhibit enhanced long-term stability of the black phase (beyond 2.5 years in a dry environment), due to increasing the phase transition energy barrier and limiting the spread of potential yellow phase formation to structurally isolated domains of the grid. This stabilizing effect is readily achieved at the device level, where unencapsulated CsPbI 3 perovskite photodetectors display ambient-stable operation. These findings provide insights into the nature of phase destabilization in emerging CsPbI 3 perovskite devices and demonstrate an effective stabilization procedure which is entirely orthogonal to existing approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Stabilizing Iodine in 2D Mixed Halide Perovskites: Dion–Jacobson Versus Ruddlesden–Popper Phases

Iodine electrochemistry plays an important role in driving iodide‐oxidation induced halide migration in 3D halide perovskites. When subjected to light illumination or electrochemical bias, mixed halide perovskites undergo halide segregation followed by iodine expulsion from the crystal lattices. To mitigate such intrinsic halide ion mobility in 3D perovskites, lower‐dimensional (2D) perovskites are employed as barriers to stabilize the perovskite layers. Interestingly, 2D halide perovskites also exhibit halide ion mobility that is dependent on the binding configuration, viz., Ruddlesden–Popper (RP) and Dion–Jacobson (DJ) phases. Hybrid RP‐DJ perovskites with a mixed Br:I ratio of 50:50 show increased stability following continuous photoirradiation. Spectroscopic studies that probe iodine migration and expulsion in photoirradiated 2D films of different configurations are presented here. The effective strategy of blending two different 2D phases (RP‐DJ) offers new opportunities to develop stable 2D/3D perovskite interfaces in solar cells.

2D halide perovskites↗
NASA NTRS1997

Hydrodynamic Instability in an Extended Landau/Levich Model of Liquid-Propellant Combustion at Normal and Reduced Gravity

The classical Landau/Levich models of liquid-propellant combustion, despite their relative simplicity, serve as seminal examples that correctly describe the onset of hydrodynamic instability in reactive systems. Recently, these two separate models have been combined and extended to account for a dynamic dependence, absent in the original formulations, of the local burning rate on the local pressure and temperature fields. The resulting model admits an extremely rich variety of both hydrodynamic and reactive/diffusive instabilities that can be analyzed either numerically or analytically in various limiting parameter regimes. In the present work, a formal asymptotic analysis, based on the realistic smallness of the gas-to-liquid density ratio, is developed to investigate the combined effects of gravity and other parameters on the hydrodynamic instability of the propagating liquid/gas interface. In particular, an analytical expression is derived for the neutral stability boundary A(p)(k), where A(p) is the pressure sensitivity of the burning rate and k is the wavenumber of the disturbance. The results demonstrate explicitly the stabilizing effect of gravity on long-wave disturbances, the stabilizing effect of viscosity (both liquid and gas) and surface tension on short-wave perturbations, and the instability associated with intermediate wavenumbers for negative values of A(p). In the limiting case of weak gravity, it is shown that hydrodynamic instability in liquid-propellant combustion is a long-wave instability phenomenon, whereas at normal gravity, this instability is first manifested through O(1) wavenumber disturbances. it is also demonstrated that, in general, surface tension and the viscosity of both the liquid and gas phases each produce comparable stabilizing effects in the long-wavenumber regime, thereby providing important modifications to previous analyses in which one or more of these effects were neglected.

Margolis, S. B.↗
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 OSTI2025

Unit-density SU(3) Fermi-Hubbard model with spin-flavor imbalance

The advent of ultracold alkaline-earth atoms in optical lattices has established a platform for investigating correlated quantum matter with SU⁡(𝑁) symmetry, offering highly tunable model parameters that allow experiments to access phenomena that are unavailable in conventional materials. Understanding the ground-state physics of SU⁡(𝑁) Fermi-Hubbard models away from the Heisenberg limit and from the spin-flavor balanced setting is important, as examining the flavor imbalance reveals new physics in Fermi-Hubbard models and shows how SU⁡(𝑁) phases react to practical experimental imperfections in optical lattices. Here, in this study, mean-field phase diagrams are presented for the unit-density SU(3) Fermi-Hubbard model at two sets of flavor densities, ($\frac{1}{3}$ − 𝛿, $\frac{1}{3}$ + 𝛿, $\frac{1}{3}$) and ($\frac{1}{4}$ − 𝛿, $\frac{1}{4}$ +𝛿, $\frac{1}{2}$), with the flavor imbalance introduced as 𝛿. Novel phases are identified at moderate interaction strengths for both densities, and their robustness is investigated in the presence of flavor imbalance. Furthermore, we provide microscopic explanations of the phases found and their stability. Analysis of thermal ensembles of random mean-field solutions indicate that, at temperatures accessible in state-of-the-art cold atom experiments, some spin orders are hard for conventional scattering or local observable measurements to detect, but can be more accessible with quantum gas microscopy in optical lattice experiments. This work also shows that nesting and Mottness, intertwined in the usual SU(2) Hubbard model in stark contrast to generic materials, can be tuned in the SU(3) model and play distinct roles. The resulting phase diagrams not only deepen our understanding of SU⁡(𝑁) Fermi-Hubbard models but also inform future experimental search for new phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1998

Hydrodynamic Instability in an Extended Landau/Levich Model of Liquid-Propellant Combustion at Normal and Reduced Gravity

The classical Landau/Levich models of liquid-propellant combustion, despite their relative simplicity, serve as seminal examples that correctly describe the onset of hydrodynamic instability in reactive systems. Recently, these two separate models have been combined and extended to account for a dynamic dependence, absent in the original formulations, of the local burning rate on the local pressure and temperature fields. The resulting model admits an extremely rich variety of both hydrodynamic and reactive/diffusive instabilities that can be analyzed either numerically or analytically in various limiting parameter regimes. In the present work, a formal asymptotic analysis, based on the realistic smallness of the gas-to-liquid density ratio, is developed to investigate the combined effects of gravity and other parameters on the hydrodynamic instability of the propagating liquid/gas interface. In particular, an analytical expression is derived for the neutral stability boundary A(sub p)(k), where A(sub p) is the pressure sensitivity of the burning rate and k is the wavenumber of the disturbance. The results demonstrate explicitly the stabilizing effect of gravity on long-wave disturbances, the stabilizing effect of viscosity (both liquid and gas) and surface tension on short-wave perturbations, and the instability associated with intermediate wavenumbers for critical negative values of A(sub p). In the limiting case of weak gravity, it is shown that hydrodynamic instability in liquid-propellant combustion is a long-wave instability phenomenon, whereas at normal gravity, this instability is first manifested through O(1) wavenumber disturbances. It is also demonstrated that, in general, surface tension and the viscosity of both the liquid and gas phases each produce comparable stabilizing effects in the large-wavenumber regime, thereby providing important modifications to previous analyses in which one or more of these effects were neglected.

Margolis, Stephen B.↗