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Results for “PHASE STABILITY”

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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Stabilization of the Active Ruthenium Oxycarbonate Phase for Low-Temperature CO 2 Methanation

Interstitial carbon-doped RuO 2 catalyst with the newly reported ruthenium oxycarbonate phase is a key component for low-temperature CO 2 methanation. However, a crucial factor is the stability of interstitial carbon atoms, which can cause catalyst deactivation when removed during the reaction. In this work, the stabilization mechanism of the ruthenium oxycarbonate active phase under reaction conditions is studied by combining advanced operando spectroscopic tools with catalytic studies. Three sequential processes: carbon diffusion, metal oxide reduction, and decomposition of the oxycarbonate phase and their influence by the reaction conditions, are discussed. We present how the reaction variables and catalyst composition can promote carbon diffusion, stabilizing the oxycarbonate catalytically active phase under steady-state reaction conditions and maintaining catalyst activity and stability over long operation times. In addition, insights into the reaction mechanism and a detailed analysis of the catalyst composition that identifies an adequate balance between the two phases, i.e., ruthenium oxycarbonate and ruthenium metal, are provided to ensure an optimum catalytic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

First-principles prediction of incipient order in arbitrary high-entropy alloys: exemplified in Ti 0.25 CrFeNiAl

High-temperature disordered multi-component alloys, including high-entropy alloys, experience either segregation or partially-ordered phases to reach low-temperature phases. For Ti 0.25 CrFeNiAl x (0 ≤ x ≤ 1), experiments suggest a partially-ordered B2 phase, whereas CALculation of PHAse Diagrams (CALPHAD) predicts a region of L21+B2 coexistence. We employ first-principles KKR-CPA to assess stability of phases with arbitrary order and a KKR-CPA linear-response theory to predict atomic short-range order (SRO) in the disorder phase that reveals the competing long-range ordered (LRO) phases in a given Bravais lattice. The favorable SRO provides a specific concentration-waves (site occupation probabilities and partially-ordered unit cells) and estimated energy gains that can then be assess directly by KKR-CPA formation enthalpies. Our results are in good agreement with experiments and CALPHAD in Al-poor regions (x ≤ 0.75) and with CALPHAD in Al-rich region (1≥ x >0.75). Our first-principles KKR-CPA and SRO-based concentration-wave analysis is shown to be a powerful and fast method to assess competing LRO phases in complex solid-solution alloys, and our results suggests more careful experiments in Al-rich region are needed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Phase-controlled electrochemical activity of epitaxial Mg-spinel thin films

We report an approach to control the reversible electrochemical activity (i.e., extraction/insertion) of Mg 2+ in a cathode host through the use of phase-pure epitaxially stabilized thin film structures. The epitaxially stabilized MgMn 2 O 4 . (MMO) thin films in the distinct tetragonal and cubic phases are shown to exhibit dramatically different properties (in a nonaqueous electrolyte, Mg(TFSI) 2 in propylene carbonate): tetragonal MMO shows negligible activity while the cubic MMO (normally found as polymorph at high temperature or high pressure) exhibits reversible Mg 2+ activity with associated changes in film structure and Mn oxidation state. Lastly, these results demonstrate a novel strategy for identifying the factors that control multivalent cation mobility in next generation battery materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Pressure-induced structural phase transition in AlN:Mg and AlN:Co nanowires

High-pressure behaviors of AlN:Mg and AlN:Co nanowires have been investigated by in situ angle dispersive synchrotron X-ray diffraction up to 41.5 GPa and 38.2 GPa, respectively. Their corresponding pressure-induced wurtzite-to-rocksalt phase transitions start at 17.7 GPa and 15.0 GPa and complete at 33.2 GPa and 31.0 GPa, respectively. The phase-transition routes are not affected by the doped ions, while the phase transition pressures are lower than that of pure AlN nanowires. The distinct high-pressure behaviors are ascribed to the doped ions, which reduce the formation energy of cation vacancies and induce Al vacancies defects together with substitution defects, resulting in lattice distortion and affecting structural stability and phase transition pressure. - Graphical abstract: The high-pressure behaviors of AlN:Mg and AlN:Co nanowires have been investigated by in situ angle dispersive synchrotron X-ray diffraction. - Highlights: • The high-pressure behaviors of AlN:Mg and AlN:Co nanowires have been investigated. • The pressure-induced wurtzite-to-rocksalt phase transitions have been observed. • The phase transition pressures are lower than that of pure AlN nanowires. • The distinct high-pressure behaviors are ascribed to the dopants. • The vacancy defects and substitution defects influence structural stability.

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

Bridging Transition Metal and Anion Redox Processes in Li-Rich Sulfide Cathodes

Li-ion batteries are essential for decarbonizing global transport and energy, but their scalability is constrained by limited supplies of critical cathode elements, such as Ni, Mn, Co, and P. To address this, we previously introduced high-energydensity Li-ion cathodes composed of Al, Fe, and S, which are elements already produced globally at industrial scale and batterygrade purity. These cathodes leverage sulfide anion redox, involving nonbonding S 3p states and localized distortions that form and break S−S bonds, enabling high capacity. Here, we expand this chemical space by incorporating Cu into cathodes Li 2.2d−z Cu z Al 0.2 Fe 0.6 S 2 (0 ≤ z ≤ 0.4), where highly covalent Cu−S interactions stabilize holes on Cu as Cu >1+ . This Cu redox extends charge compensation that was previously restricted to localized, electronically isolated S−S bonds. Cu also limits capacity, which we attribute to structural destabilization of the delithiated phase, despite the thermodynamic stability of Cu >1+ . By describing the effects of Cu on charge compensation and phase stability, we present a sulfide anion redox mechanism for next-generation multielectron redox Li-ion cathodes, where highly covalent transition metal states participate in otherwise electronically isolated redox processes involving anion nonbonding states.

Anions↗
DOE OSTI2015

Easy parallel screening of reagent stability, quality control, and metrology in solid phase peptide synthesis (SPPS) and peptide couplings for microarrays

Evaluating the stability of coupling reagents, quality control (QC), and surface functionalization metrology are all critical to the production of high quality peptide microarrays. We describe a broadly applicable screening technique for evaluating the fidelity of solid phase peptide synthesis (SPPS), the stability of activation/coupling reagents, and a microarray surface metrology tool. This technique was used to assess the stability of the activation reagent 1-{[1-(Cyano-2-ethoxy-2-oxo-ethylidenaminooxy)dimethylamino-morpholinomethylene]}methaneaminiumHexafluorophosphate (COMU) (Sigma-Aldrich, St. Louis, MO, USA) by SPPS of Leu-Enkephalin (YGGFL) or the coupling of commercially synthesized YGGFL peptides to (3-aminopropyl)triethyoxysilane-modified glass surfaces. Coupling efficiency was quantitated by fluorescence signaling based on immunoreactivity of the YGGFL motif. It was concluded that COMU solutions should be prepared fresh and used within 5 h when stored at ~23 °C and not beyond 24 h if stored refrigerated, both in closed containers. Caveats to gauging COMU stability by absorption spectroscopy are discussed. Commercial YGGFL peptides needed independent QC, due to immunoreactivity variations for the same sequence synthesized by different vendors. This technique is useful in evaluating the stability of other activation/coupling reagents besides COMU and as a metrology tool for SPPS and peptide microarrays.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Atomic-scale evolution of modulated phases at the ferroelectric-antiferroelectric morphotropic phase boundary controlled by flexoelectric interaction

Physical and structural origins of morphotropic phase boundaries (MPBs) in ferroics remain elusive despite decades of studies. The leading competing theories employ either low symmetry bridging phases or adaptive phases with nanoscale textures to describe different subsets of the macroscopic data, while the decisive atomic-scale information has so far been missing. We report direct atomically-resolved mapping of polarization and structure order parameter fields in Sm-doped BiFeO3 system and their evolution as the system approaches MPB. We further show that both the experimental phase diagram and the phase evolution observed by STEM can be explained by taking into account flexoelectric interaction, which renders the effective domain wall energy negative, thus stabilizing modulated phases in the vicinity of the MPB. Our study highlights the importance of local order parameter mapping at the atomic scale and establishes a hitherto unobserved physical origin of spatially modulated phases existing in the vicinity of the MPB.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach

The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the π to π* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2015

Paraffin Phase Change Material for Maintaining Temperature Stability of IceCube Type of CubeSats in LEO

The MLA and IFA of the instrument on the IceCube require a 20 C temperature and a thermal stability of +/-1 C. The thermal environment of the ISS orbit for the IceCube is very unstable due to solar beta angles in the -75deg to +75deg range. Additionally the instrument is powered off in every eclipse to conserve electrical power. These two factors cause thermal instability to the MLA and IFA. This paper presents a thermal design of using mini paraffin PCM packs to meet the thermal requirements of these instrument components. With a 31 g mass plus a 30% margin of n-hexadecane, the MLA and IFA are powered on for 32.3 minutes in sunlight at a 0deg beta angle to melt the paraffin. The powered-on time increases to 38 minutes at a 75deg (+/-) beta angle. When the MLA and IFA are powered off, the paraffin freezes.

CubeState↗
NASA NTRS2016

ATLAST and JWST Segmented Telescope Design Considerations

To the extent it makes sense, leverage JWST (James Webb Space Telescope) knowledge, designs, architectures. GSE (Ground Support Equipment) good starting point. Develop a full end-to-end architecture that closes. Try to avoid recreating the wheel except where needed. Optimize from there (mainly for stability and coronagraphy). Develop a scalable design reference mission (9.2 meters). Do just enough work to understand launch break points in aperture size Demonstrate 10 pm (phase modulation) stability is achievable on a design reference mission. A really key design driver is the most robust stability possible!!! Make design compatible with starshades. While segmented coronagraphs with high throughput and large bandpasses are important, make the system serviceable so you can evolve the instruments. Keep it room temperature to minimize the costs associated with cryo. Focus resources on the contrast problem. Start with the architecture and connect it to the technology needs.

Feinberg, Lee↗
DOE OSTI2014

Ultimate stability of matter: Becoming a particle

The de Broglie relation is a consequence of Planck-Einstein's energy quantization plus Lorentz invariance in describing any system of interaction. Once interaction results in a stable minimum energy configuration, the system, including low dimensional structures and devices, transforms into a particle, without further interactions. However any attempt to make observation of the particle, the interaction causes the entity to revert back to the realm of quantum mechanics. Certain steps may be described by the use of constitutive equations obtained by the use of RPA, Random Phase Approximation, resembling classical descriptions such as refractive index, deformation potentials, effective mass and others. All interactions are quantum mechanical, even appear to be classical.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Objective Quantification of Convective Clustering Observed During the AMIE/DYNAMO Two-Day Rain Episodes

One critical bottleneck in developing and evaluating ways to represent the mesoscale organization of convection in cumulus parameterization schemes is that there is no single accepted method of objectively quantifying the degree of convective organization or clustering from observations. This study addresses this need using high-quality S-PolKa radar data from the Atmospheric Radiation Measurement Madden-Julian Oscillation Investigation Experiment/Dynamics of the Madden-Julian Oscillation (AMIE/DYNAMO) field campaign. We first identify convective elements (contiguous convective echoes [CCEs]) from radar reflectivity observations using the rain type classification algorithm of Powell et al. (2016, https://doi.org/10.1175/JTECH-D-15-0135.1). Then we apply scalar clustering metrics, including the organization index (I org ) of Tompkins and Semie, to the radar CCEs to test their ability of quantifying convective clustering during the observed two-day rain episodes. Our results show two distinct phases of convective clustering during the two-day rain episodes, with each phase covering about 10 hr before (Phase 1) and after (Phase 2) the time of peak rain rate. In Phase 1 clustering, the number of CCEs increases and convective cells cluster as new cells form preferentially near existing convective entities. The number of CCEs decreases as the environment stabilizes in Phase 2 clustering, during which already clustered cells with associated stratiform clouds are preferred over the isolated ones. I org is capable of capturing convective clustering in both phases. The possible mechanisms for convective clustering are discussed, including cold pool-updraft feedback, moisture-convection interaction, and mesoscale circulations. Our results suggest that parameterizations of convective organization should represent the feedback processes that are responsible for the convective clustering during both phases.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Adsorption-controlled growth of MnTe(Bi2Te3)n by molecular beam epitaxy exhibiting stoichiometry-controlled magnetism

We report the growth of the intrinsic magnetic topological system MnTe ( Bi 2 Te 3 ) n by molecular beam epitaxy. By mapping the temperature and the Bi:Mn flux ratio, it is shown that there is a narrow growth window for the n = 1 phase Mn Bi 2 Te 4 with 2.0 < Bi : Mn < 2.6 at 225°C. In this work, the films are stoichiometric and excess Bi and Te is not incorporated. At higher flux ratios (Bi:Mn≥4.5) it is found that the n = 2 Mn Bi 4 Te 7 phase is stabilized. Transport measurements indicate that the Mn Bi 2 Te 4 and Mn Bi 4 Te 7 undergo magnetic transitions around 25 and 10 K, respectively, consistent with antiferromagnetic phases found in the bulk. Further, for Mn-rich conditions (Bi:Mn<2), ferromagnetism emerges that exhibits a clear hysteretic state in the Hall effect, which likely indicates Mn-doped Mn Bi 2 Te 4 . Understanding how to grow ternary chalcogenide phases is the key to synthesizing new materials and to interface magnetism and topology, which together are routes to realize and control exotic quantum phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Formation of metastable tetragonal zirconia nanoparticles: Competitive influence of the dopants and surface state

The effect of the surface modification of the nanoparticles of amorphous and crystalline partially stabilized zirconia by fluoride ions on stability of the metastable tetragonal phase was investigated. Based on the DSC, titrimetry and FTIR spectroscopy data it was proven that surface modification of the xerogel resulted from an exchange of the fluoride ions with the basic OH groups. The effect of the powder pre-calcination temperature before modification on the formation of metastable tetragonal phase in partially stabilized zirconia was investigated. It was shown that the main factor of tetragonal zirconia stabilization is the state of nanoparticles surface at pre-crystallization temperatures.

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

A Three-Component Strategy for Synthesizing High-Entropy Alloy Nanoparticles with High-Index Facets

Controlling the shapes and, more importantly, exposed facets (high-index facets (HIFs), especially) of high-entropy alloy (HEA) nanoparticles is not yet possible. Herein, a three-component synthetic strategy for obtaining tetrahexahedral (THH)-shaped HIF-HEA nanoparticles through a combined alloying-dealloying strategy and liquid-metal mediation process is reported. Metal precursors are first alloyed with Ga to form multielemental nanoparticles and then alloyed with a volatile metal. Selectively dealloying the volatile metal from the nanoparticles is used to regulate their surface energies; the Ga stabilizes the HEA phase, and the trace element stabilizes the HIFs, resulting in THH-shaped HEA nanoparticles (seven different types) with {210} HIFs. Finally, nanoparticle megalibraries containing millions of THH-shaped HIF-HEAs on 4 cm 2 chips with size and composition control shows generalizability and scalability for materials discovery purposes.

alloys↗
DOE OSTI2015

A first principles study of structural stability, electronic structure and mechanical properties of ABeH{sub 3} (A = Li, Na)

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of ABeH{sub 3} (A = Li, Na) for three different crystal structures, namely orthorhombic (Pnma), monoclinic (P2{sub 1}/c) and triclinic (P-1) phase. Among the considered structures monoclinic (P2{sub 1}/c) phase is found to be the most stable one for all the three hydrides at ambient condition. The electronic structure reveals that these materials are wide band gap semiconductors. The calculated elastic constants indicate that these materials are mechanically stable at ambient condition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗