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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Effect of Ni diffusion annealing temperature on crucial characterization of Bi-2223 superconducting system

In this current work, influence of diffusion annealing temperature (650-850°C) on the electrical, superconducting and structural characterizations of pure and Ni diffused Bi-2223 materials produced by conventional solid-state reaction route is surveyed by dc electrical resistivity (ρ-T), transport critical current density (J{sub c}) and powder X-ray diffraction (XRD) measurements. All the experimental findings indicate that the curial characteristics, being responsible for the novel and feasible applications, improve significantly with the enhancement of the diffusion annealing temperature up to the certain value of 700 °C after which they degrade dramatically, meaning that the properties initially get better and better as a consequence of the penetration of more and more Ni concentrations into the superconducting grains or over grain boundaries in the Bi-2223 crystal matrix. From the diffusion annealing temperature value of 700 °C onwards, the excess penetration of the Ni nanoparticles along with consecutively stacked layers in the Bi-2223 crystal structure is, however, unfavorable for the attractive and feasible applications due to new induced disorders, local structural distortions and artificial dislocations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structure, magnetism, and electron-transport properties of Mn{sub 2}CrGa-based nanomaterials

Mn{sub 2}CrGa in the disordered cubic structure has been synthesized using rapid quenching and subsequent annealing. The cubic phase transforms to a stable tetragonal phase when a fraction of Cr or Ga is replaced by Pt or Al, respectively. All samples are ferrimagnetic with high Curie temperatures (T{sub c}); Mn{sub 2}CrGa exhibits the highest T{sub c} of about 813 K. The tetragonal samples have appreciable values of magnetocrystalline anisotropy energy, which leads to an increase in coercivity (H{sub c}) that approaches about 10 kOe in the Pt-doped sample. The H{sub c} linearly increases with a decrease of temperature, concomitant with the anisotropy change with temperature. All samples are metallic and show negative magnetoresistance with room-temperature resistivities on the order of 1 mΩcm. The magnetic properties including high T{sub c} and low magnetic moment suggest that these tetragonal materials have potential for spin-transfer-torque-based devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

In Situ Study of Atomic Structure Transformations of Pt-Ni Nanoparticle Catalysts during Electrochemical Potential Cycling

When exposed to corrosive anodic electrochemical environments, Pt alloy nanoparticles (NPs) undergo selective dissolution of the less noble component, resulting in catalytically active bimetallic Pt-rich core–shell structures. Structural evolution of PtNi 6 and PtNi 3 NP catalysts during their electrochemical activation and catalysis was studied by in situ anomalous small-angle X-ray scattering to obtain insight in element-specific particle size evolution and time-resolved insight in the intraparticle structure evolution. Ex situ high-energy X-ray diffraction coupled with pair distribution function analysis was employed to obtain detailed information on the atomic-scale ordering, particle phases, structural coherence lengths, and particle segregation. Our studies reveal a spontaneous electrochemically induced formation of PtNi particles of ordered Au 3 Cu-type alloy structures from disordered alloy phases (solid solutions) concomitant with surface Ni dissolution, which is coupled to spontaneous residual Ni metal segregation during the activation of PtNi 6 . Pt-enriched core–shell structures were not formed using the studied Ni-rich nanoparticle precursors. In contrast, disordered PtNi 3 alloy nanoparticles lose Ni more rapidly, forming Pt-enriched core–shell structures with superior catalytic activity. Our X-ray scattering results are confirmed by STEM/EELS results on similar nanoparticles.

Tuaev, Xenia↗
DOE OSTI2014

Investigation into the effect of Si doping on the cell symmetry and performance of Sr{sub 1−y}Ca{sub y}FeO{sub 3−δ} SOFC cathode materials

In this paper we report the successful incorporation of silicon into Sr{sub 1−y}Ca{sub y}FeO{sub 3−δ} perovskite materials for potential applications as electrode materials for Solid Oxide Fuel Cells. It is observed that Si doping leads to a change from a tetragonal or orthorhombic structure (with partial ordering of oxygen vacancies) to a cubic one (with the oxygen vacancies disordered). The structures of the phases, SrFe{sub 0.85}Si{sub 0.15}O{sub 3−δ}, Sr{sub 0.75}Ca{sub 0.25}Fe{sub 0.85}Si{sub 0.15}O{sub 3−δ} and Sr{sub 0.5}Ca{sub 0.5}Fe{sub 0.85}Si{sub 0.15}O{sub 3−δ}, were analysed using neutron powder diffraction. The data confirmed the cubic unit cell, with no long range oxygen vacancy ordering. Conductivity measurements showed an improvement in the conductivity on Si doping, especially for samples with high Ca content. Composite electrodes comprising 50% Ce{sub 0.9}Gd{sub 0.1}O{sub 1.95} and 50% Sr{sub 1−y}Ca{sub y}(Fe/Si)O{sub 3−δ} on dense Ce{sub 0.9}Gd{sub 0.1}O{sub 1.95} pellets were therefore examined in air. An improvement in the area specific resistances (ASR) values is observed for the Si-doped samples with respect to the undoped samples. Thus the results show that silicon can be incorporated into Sr{sub 1−y}Ca{sub y}FeO{sub 3−δ}-based materials and can have a beneficial effect on the performance, making them potentially suitable for use as cathode material in Solid Oxide Fuel Cells (SOFC). - Graphical abstract: X-ray diffraction patterns for: (left) Sr{sub 0.75}Ca{sub 0.25}Fe{sub 1−x}Si{sub x}O{sub 3−δ} (x=0, 0.05, 0.10 and 0.15) and (right) Sr{sub 0.25}Ca{sub 0.75}Fe{sub 1−x}Si{sub x}O{sub 3−δ} (x=0, 0.05, 0.10 and 0.15), showing the stabilization of the cubic form of these series through silicon doping. For the latter Sr{sub 0.25}Ca{sub 0.75}Fe{sub 1−x}Si{sub x}O{sub 3−δ} phase, the stabilisation is not quite complete at 15% Si doping. - Highlights: • In Sr{sub 1−y}Ca{sub y}Fe{sub 1−x}Si{sub x}O{sub 3−δ} materials Si doping results in a change from tetragonal or orthorhombic symmetry. • An improvement in the conductivity is observed on Si doping. • An improvement in the area specific resistances (ASR) values is observed on Si doping. • Silicon can have a beneficial effect on the performance in perovskite materials.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Nanosized Ni–Al layered double hydroxides—Structural characterization

Highlights: ► The takovite anionic clays were obtained using the sol–gel method. ► The effect of samples’ composition on the structural and textural characteristics has been investigated. ► X-ray analysis. ► FTIR spectroscopy evidenced a disordered interlayer structure. ► FESEM and TEM analysis showed that the samples have high porosity. - Abstract: Takovite, a natural mineral with the formula Ni{sub 6}Al{sub 2}(OH){sub 6}CO{sub 3}·5H{sub 2}O belongs to the large class of layered double hydroxides (LDHs) and contains positively charged Ni(II) and Al(III) layers alternating with layers containing carbonate ions and water molecules. Mesoporous takovite-type layered double hydroxides (LDH) of the general formula [Ni{sub 1−x}Al{sub x}(OH){sub 2}]{sup x+}(CO{sub 3}{sup 2−}){sub x/2}·nH{sub 2}O with different Ni/Al molar ratios (1.9–2.8) have been successfully synthesized by the sol–gel method, followed by anionic exchange using nickel acetylacetonate and aluminum isopropylate as cation precursors. A single LDH phase and an anisotropic growth of very small crystallites (below 4 nm) have been evidenced by X-ray diffraction. The effect of samples’ composition on their structural and textural characteristics has been investigated. The BET surface area values are in the range of 100–122 m{sup 2}/g. BJH pore radius decreased with increase in the Al(III) content in the LDHs. FESEM micrographs show large aggregates of highly porous LDH particles, while TEM analysis reveals irregular agglomerates of crystallites, among which some of them displayed a developing hexagonal shape. The average particle size variation with the Al(III) content in the samples follows the same trend as the pore radius, the sample with the highest Ni/Al ratio displaying also the smallest particle size. This sample becomes even more interesting, since TEM analysis shows agglomerates with inside circular structures, feature not observed for the other Ni/Al ratios investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mechanochemically Enabled Metastable Niobium Tungsten Oxides

Metastable compounds have greatly expanded the synthesizable compositions of solid-state materials and have attracted enormous amounts of attention in recent years. Especially, mechanochemically enabled metastable materials synthesis has been very successful in realizing cation-disordered materials with highly simple crystal structures, such as rock salts. Application of the same strategy for other structural types, especially for non-close-packed structures, is peculiarly underexplored. Niobium tungsten oxides (NbWOs), a class of materials that have been under the spotlight because of their diverse structural varieties and promising electrochemical and thermoelectric properties, are ideally suited to fill such a knowledge gap. In this work, we develop a new series of metastable NbWOs and realize one with a fully cation-disordered structure. Furthermore, we find that metastable NbWOs transform to a cation-disordered cubic structure when applied as a Li-ion battery anode, highlighting an intriguing non-close-packed–close-packed conversion process, as evidenced in various physicochemical characterizations, in terms of diffraction, electronic, and vibrational structures. Lastly, by comparing the cation-disordered NbWO with other trending cation-disordered oxides, we raise a few key structural features for cation disorder and suggest a few possible research opportunities for this field.

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

Structure and properties of densified silica glass: characterizing the order within disorder

The broken symmetry in the atomic-scale ordering of glassy versus crystalline solids leads to a daunting challenge to provide suitable metrics for describing the order within disorder, especially on length scales beyond the nearest neighbor that are characterized by rich structural complexity. Here, we address this challenge for silica, a canonical network-forming glass, by using hot versus cold compression to (i) systematically increase the structural ordering after densification and (ii) prepare two glasses with the same high-density but contrasting structures. The structure was measured by high-energy X-ray and neutron diffraction, and atomistic models were generated that reproduce the experimental results. The vibrational and thermodynamic properties of the glasses were probed by using inelastic neutron scattering and calorimetry, respectively. Traditional measures of amorphous structures show relatively subtle changes upon compacting the glass. The method of persistent homology identifies, however, distinct features in the network topology that change as the initially open structure of the glass is collapsed. The results for the same high-density glasses show that the nature of structural disorder does impact the heat capacity and boson peak in the low-frequency dynamical spectra. Densification is discussed in terms of the loss of locally favored tetrahedral structures comprising oxygen-decorated SiSi 4<:sub> tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteries

Structure plays a vital role in determining materials properties. In lithium ion cathode materials, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining lithium ion diffusion kinetics. In most conventional cathode materials that are well-ordered, the average structure as seen in diffraction dictates the lithium ion diffusion pathways. Here, we show that this is not the case in a class of recently discovered high-capacity lithium-excess rocksalts. An average structure picture is no longer satisfactory to understand the performance of such disordered materials. Cation short-range order, hidden in diffraction, is not only ubiquitous in these long-range disordered materials, but fully controls the local and macroscopic environments for lithium ion transport. Our discovery identifies a crucial property that has previously been overlooked and provides guidelines for designing and engineering cation-disordered cathode materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Standing spin-wave mode structure and linewidth in partially disordered hexagonal arrays of perpendicularly magnetized sub-micron Permalloy discs

Standing spin wave mode frequencies and linewidths in partially disordered perpendicular magnetized arrays of sub-micron Permalloy discs are measured using broadband ferromagnetic resonance and compared to analytical results from a single, isolated disc. The measured mode structure qualitatively reproduces the structure expected from the theory. Fitted demagnetizing parameters decrease with increasing array disorder. The frequency difference between the first and second radial modes is found to be higher in the measured array systems than predicted by theory for an isolated disc. The relative frequencies between successive spin wave modes are unaffected by reduction of the long-range ordering of discs in the array. An increase in standing spin wave resonance linewidth at low applied magnetic fields is observed and grows more severe with increased array disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Modeling Disorder in Pyrochlores and Other Anion-Deficient Fluorite Structural Derivative Oxides

Their very flexible chemistry gives oxide materials a richness in functionality and wide technological application. A specific group of oxides that have a structure related to fluorite but with less oxygen, termed anion-deficient fluorite structural derivatives and with pyrochlores being the most notable example, has been shown to exhibit a diversity of useful properties. For example, the possibility to undergo a transition from an ordered to disordered state allows these oxides to have high radiation tolerance. Atomistic-scale calculations in the form of molecular dynamics (MD) and density functional theory (DFT) have been extensively used to understand what drives this order/disorder transition. Here we give a brief overview of how atomistic-scale calculations are utilized in modeling disorder in pyrochlores and other anion-deficient fluorite structural derivatives. We discuss the modeling process from simple point defects to completely disordered structures, the dynamics during the disordering process, and the use of mathematical models to generate ordered solid-solution configurations. We also attempt to identify the challenges in modeling short range order and discuss future directions to more comprehensive models of the disordered structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Biophysical characterization of the structural change of Nopp140, an intrinsically disordered protein, in the interaction with CK2α

Nucleolar phosphoprotein 140 (Nopp140) is a nucleolar protein, more than 80% of which is disordered. Previous studies have shown that the C-terminal region of Nopp140 (residues 568–596) interacts with protein kinase CK2α, and inhibits the catalytic activity of CK2. Although the region of Nopp140 responsible for the interaction with CK2α was identified, the structural features and the effect of this interaction on the structure of Nopp140 have not been defined due to the difficulty of structural characterization of disordered protein. In this study, the disordered feature of Nopp140 and the effect of CK2α on the structure of Nopp140 were examined using single-molecule fluorescence resonance energy transfer (smFRET) and electron paramagnetic resonance (EPR). The interaction with CK2α was increased conformational rigidity of the CK2α-interacting region of Nopp140 (Nopp140C), suggesting that the disordered and flexible conformation of Nopp140C became more rigid conformation as it binds to CK2α. In addition, site specific spin labeling and EPR analysis confirmed that the residues 574–589 of Nopp140 are critical for binding to CK2α. Similar technical approaches can be applied to analyze the conformational changes in other IDPs during their interactions with binding partners. - Highlights: • Nopp140 is intrinsically disordered protein (IDP). • Conformation of Nopp140 became more rigid conformation due to interaction with CK2α. • smFRET and EPR could be applied to analyze the structural changes of IDPs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Electronic, magnetic, and structural properties of NiFeMnAl

Abstract Half-metallic Heusler compounds have been extensively studied in the recent years, both experimentally and theoretically, for potential applications in spin-based electronics. Here, we present the results of a combined theoretical and experimental study of the quaternary Heusler compound NiFeMnAl. Our calculations indicate that this material is half-metallic in the ground state and maintains its half-metallic electronic structure under a considerable range of external hydrostatic pressure and biaxial strain. NiFeMnAl crystallizes in the regular cubic Heusler structure, and exhibits ferromagnetic alignment. The practical feasibility of the proposed system is confirmed in the experimental section of this work. More specifically, a bulk ingot of NiFeMnAl was synthesized in A2 type disordered cubic structure using arc melting. It shows a high Curie temperature of about 468 K and a saturation magnetization of 2.3 μ B / f .u . The measured magnetization value is smaller than the one calculated for the ordered structure. This discrepancy is likely due to the A2 type atomic disorder, as demonstrated by our calculations. We hope that the presented results may be useful for researchers working on practical applications of spin-based electronics.

Physics↗
DOE OSTI2023

Hydrogen in disordered titania: connecting local chemistry, structure, and stoichiometry through accelerated exploration

Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a passivating layer on a variety of titanium alloys for structural and functional applications. These oxides tend to be structurally diverse, featuring polymorphic phases, grain boundaries, and amorphous regions that generate a disparate set of unique local environments for hydrogen. Here, we introduce a workflow that can efficiently and accurately navigate this complexity. First, a machine learning force field, trained on ab initio molecular dynamics simulations, was used to generate amorphous configurations. Density functional theory calculations were then performed on these structures to identify local oxygen environments, which were compared against experimental observations. Second, to classify subtle differences across the disordered configuration space, we employ a graph-based sampling procedure. Finally, local hydrogen binding energies and hopping kinetics are computed using exhaustive density functional theory calculations on representative configurations. Here, we leverage this methodology to show that hydrogen binding energetics are described by local oxygen coordination, which in turn is affected by stoichiometry, and form the basis of hopping kinetics and diffusion. Together these results imply that hydrogen incorporation and transport in TiO x can be tailored through compositional engineering, with implications for improving the performance and durability of titanium-derived alloys in hydrogen environments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The structural information filtered features (SIFF) potential: Maximizing information stored in machine-learning descriptors for materials prediction

Machine learning inspired potentials continue to improve the ability for predicting structures of materials. However, many challenges still exist, particularly when calculating structures of disordered systems. These challenges are primarily due to the rapidly increasing dimensionality of the feature-vector space which in most machine-learning algorithms is dependent on the size of the structure. In this article, we present a feature-engineered approach that establishes a set of principles for representing potentials of physical structures (crystals, molecules, and clusters) in a feature space rather than a physically motivated space. Our goal in this work is to define guiding principles that optimize information storage of the physical parameters within the feature representations. In this manner, we focus on keeping the dimensionality of the feature space independent of the number of atoms in the structure. Our Structural Information Filtered Features (SIFF) potential represents structures by utilizing a feature vector of low-correlated descriptors, which correspondingly maximizes information within the descriptor. We present results of our SIFF potential on datasets composed of disordered (carbon and carbon–oxygen) clusters, molecules with C 7 O 2 H 2 stoichiometry in the GDB9-14B dataset, and crystal structures of the form (Al x Ga y In z ) 2 O 3 as proposed in the NOMAD Kaggle competition. Our potential's performance is at least comparable, sometimes significantly more accurate, and often more efficient than other well-known machine-learning potentials for structure prediction. However, primarily, we offer a different perspective on how researchers should consider opportunities in maximizing information storage for features.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Asymmetric linker generates intrinsically disordered metal–organic framework with local MOF-74 structure

Here, we report an intrinsically disordered MOF in the MOF-74 family, Mg 2−x (as-dobpdc) (as-dobpdc 4− = 3′,4-dioxidobiphenyl-3,4′-dicarboxylate). Despite the absence of crystallinity, this material exhibits local ordering consistent with that of its crystalline isomers, maintains porosity, and exhibits a high density of open metal sites. Metal–organic frameworks (MOFs) are typically valued for their combination of crystallinity, porosity, and tunability. However, amorphous MOFs can retain local order while introducing advantages, such as broader distribution of active sites types, reduced thermal conductivity, and emergent modes of tunability via control over the type of disorder. Conventional amorphization strategies rely on external stimuli including pressure, temperature, stress, electrical discharge, or fast precipitation. Recently, amorphous MOFs have been accessed directly using low symmetry organic linkers.

Dinakar, Bhavish [Massachusetts Institute of Techn↗
DOE OSTI2015

Fe{sub 2-x}Co{sub x}MnSi (x = 0, 1 and 2) Heusler alloys: Structural, magnetic and atomic site disorder properties

The Heusler alloy series Fe{sub 2-x}Co{sub x}MnSi (x = 0, 1 and 2) is theoretically predicted to be half metallic. We prepared the sample series and determined the structural and magnetic properties to check if these materials are suitable for spintronics applications. The Curie temperatures of two of the alloys have been found to be well above the room temperature. But the presence of elements with atoms of similar size leads to atomic site disorder in these alloys, which may destroy the half metallic nature. The atomic site disorder has been confirmed by Mössbauer spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗