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At least 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Transformation of Structure, Electrical Conductivity, and Magnetism in AA'Fe 2 O 6-δ , A = Sr, Ca and A' = Sr

The ability to control electrical properties and magnetism by varying the crystal structure using the effect of the A-site cation in oxygen-deficient perovskites has been studied in AA’Fe 2 O 6-δ , where A=Sr, Ca and A’= Sr. The structure of Sr 2 Fe 2 O 6-δ , synthesized at 1250 °C in air, contains dimeric units of FeO 5 square-pyramids separated by FeO 6 octahedra. Here we show that this ordering scheme can be transformed by changing the A-site cations from Sr to Ca. This leads to a structure where layers of corner-sharing FeO 6 octahedra are separated by chains of FeO 4 tetrahedra. Through systematic variation of the A-site cations, we have determined the average ionic radius required for this conversion to be ~1.41 Å. We have demonstrated that the magnetic structure is also transformed. The Sr 2 compound has an incommensurate magnetic structure, where magnetic moments are in spin-density wave state, aligning perpendicular to the body diagonal of the unit cell. With the aid of neutron diffraction experiments at 10 K and 300 K, we have shown that the magnetic structure is converted into a long-range G-type antiferromagnetic system when one Sr is replaced by Ca. In this G-type ordering scheme, the magnetic moments align in the 001 direction, antiparallel to their nearest neighbors. We have also performed variable-temperature electrical conductivity studies on these materials in the temperature range 298 – 1073 K. These studies have revealed the transformation of charge transport properties, where the metallic behavior of the Sr 2 -compound is converted into semiconductivity in the CaSr-material. The trend of conductivity as a function of temperature is reversed upon changing the A-site cation. The conductivity of the Sr 2 compound shows a downturn, while the conductivity of the CaSr material increases as a function of temperature. We have also shown that the CaSr-compound exhibits temperature-dependent behavior typical of a mixed ionic-electronic conducting system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

The structure and development of streamwise vortex arrays embedded in a turbulent boundary layer

An investigation of the structure and development of streamwise vortices embedded in a turbulent boundary layer was conducted. The vortices were generated by a single spanwise row of rectangular vortex generator blades. A single embedded vortex was examined, as well as arrays of embedded counter rotating vortices produced by equally spaced vortex generators. Measurements of the secondary velocity field in the crossplane provided the basis for characterization of vortex structure. Vortex structure was characterized by four descriptors. The center of each vortex core was located at the spanwise and normal position of peak streamwise vorticity. Vortex concentration was characterized by the magnitude of the peak streamwise vorticity, and the vortex strength by its circulation. Measurements of the secondary velocity field were conducted at two crossplane locations to examine the streamwise development of the vortex arrays. Large initial spacings of the vortex generators produced pairs of strong vortices which tended to move away from the wall region while smaller spacings produced tight arrays of weak vortices close to the wall. A model of vortex interaction and development is constructed using the experimental results. The model is based on the structure of the Oseen Vortex. Vortex trajectories are modelled by including the convective effects of neighbors.

Wendt, Bruce J.↗
DOE OSTI2016

Fundamental aspects of electric double layer force-distance measurements at liquid-solid interfaces using atomic force microscopy

In this paper, atomic force microscopy (AFM) force-distance measurements are used to investigate the layered ion structure of Ionic Liquids (ILs) at the mica surface. The effects of various tip properties on the measured force profiles are examined and reveal that the measured ion position is independent of tip properties, while the tip radius affects the forces required to break through the ion layers as well as the adhesion force. Force data is collected for different ILs and directly compared with interfacial ion density profiles predicted by molecular dynamics. Through this comparison it is concluded that AFM force measurements are sensitive to the position of the ion with the larger volume and mass, suggesting that ion selectivity in force-distance measurements are related to excluded volume effects and not to electrostatic or chemical interactions between ions and AFM tip. Finally, the comparison also revealed that at distances greater than 1 nm the system maintains overall electroneutrality between the AFM tip and sample, while at smaller distances other forces (e.g., van der waals interactions) dominate and electroneutrality is no longer maintained.

25 ENERGY STORAGE↗
NASA NTRS1981

Organized motion in turbulent flow

A review of organized motion in turbulent flow indicates that the transport properties of most shear flows are dominated by large-scale vortex nonrandom motions. The mean velocity profile of a turbulent boundary layer consists of a viscous sublayer, buffer layer, and a logarithmic outer layer; an empirical formula of Coles (1956) applies to various pressure gradients. The boundary layer coherent structure was isolated by the correlation methods of Townsend (1956) and flow visualization by direct observations of complex unsteady turbulent motions. The near-wall studies of Willmart and Wooldridge (1962) used the space-time correlation for pressure fluctuations at the wall under a thick turbulent boundary layer; finally, organized motion in free shear flows and transition-control of mixing demonstrated that the Reynolds number invariance of turbulence shows wide scatter.

Cantwell, B. J.↗
DOE OSTI2017

Interface-Driven Structural Distortions and Composition Segregation in Two-Dimensional Heterostructures

The discovery of emergent phenomena in 2D materials has sparked substantial research efforts in the materials community. A significant experimental challenge for this field is exerting atomistic control over the structure and composition of the constituent 2D layers and understanding how the interactions between layers drive both structure and properties. While no segregation for single bilayers was observed, segregation of Pb to the surface of three bilayer thick PbSe–SnSe alloy layers was discovered within [(Pb x Sn 1– x Se) 1+δ ] n (TiSe 2 ) 1 heterostructures using electron microscopy. This segregation is thermodynamically favored to occur when Pb x Sn 1– x Se layers are interdigitated with TiSe 2 monolayers. DFT calculations indicate that the observed segregation depends on what is adjacent to the Pb x Sn 1– x Se layers. As a result, the interplay between interface- and volume-free energies controls both the structure and composition of the constituent layers, which can be tuned using layer thickness.

2D materials↗
DOE OSTI2021

A micromechanical hydro-mechanical-damage coupled model for layered rocks considering multi-scale structures

An anisotropic Hydro-Mechanical-Damage coupled model was established in the framework of thermodynamics for saturated layered rocks, which contain arbitrarily-distributed cracks of smaller scales and orientated bedding planes of much larger scales. Here, the proposed model considers the anisotropic damage growth and frictional sliding of cracks and shear sliding and dilatancy of bedding planes, as well as the interaction between cracks and bedding planes. Numerical implementation of the nonlinear coupled model was developed based on TOUGHREACT, which is a well-established simulator for multiphase fluid flow and reactive transport analysis. The proposed model was first validated with laboratory water injection test results on rock blocks, and then used to study the effects of injection rates, in situ stresses and bedding planes on fluid injection processes at the field scale, demonstrating the importance to consider the variation of multi-scale structures for better understanding the coupled Hydro-Mechanical responses in layered rocks.

58 GEOSCIENCES↗
DOE OSTI2023

Structural modulation and spin glassiness upon oxidation in oxygen storage material LnFeMnO 4+x for Ln = Y, Lu, and Yb

The mixed valence multiferroic LnFe 2+ Fe 3+ O 4 (where Ln = Y, Lu, and Yb) can reversibly uptake oxygen into its lattice, which is evidenced by a crystallographic phase transition along with the appearance of structural modulations. In this study, we show that the Mn-substituted version of this multiferroic can also be readily oxidized to LnFe 3+ Mn 3+ O 4.5 revealing similar oxygen storage behavior. Through neutron, electron, and synchrotron x-ray diffraction studies, we observe a structural modulation that we attribute to a displacement wave in the fully oxidized compound. This wave exhibits commensurability with a wavevector q = (-2/7, 1/7, 0). Bond valence summation analysis of plausible interstitial oxygen positions suggests that oxygen insertion likely occurs at the middle of the Fe/Mn–O bipyramid layers. The structural modulation of LnFeMnO 4.5 is two-dimensional, propagates along the ab-plane, and is highly symmetric as 12 identical modulation vectors are observed in the diffraction patterns. The nature of the lanthanide, Ln 3+ , does not seem to influence such modulations since we observe identical satellite reflections for all three samples of Ln = Y, Lu, and Yb. Both LnFeMnO 4 and LnFeMnO 4.5 display spin glassy behavior with 2D short-range magnetic ordering being observed in LnFeMnO 4 . Analysis of the neutron diffraction data reveals a correlation length of ~10 nm. Upon oxidation to LnFeMnO 4.5 , the short-range magnetic order is significantly suppressed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multi-layer anodes for high-current applications

In this work, we present a combination of experiments and modeling of a two-layer anode structure designed by EnPower Inc. for high-energy and fast-charge capabilities. The anode consists of lower porosity near the current collector and higher porosity near the separator with comparable active materials in both regions. A pseudo-two-dimensional electrochemical–thermal model was designed to represent the performance of this electrode. Simulations, consistent with experiments, show superior ion transport and lithiation in the multi-layer anode (MLA) compared to a conventional single-layer anode (SLA). Surprisingly, this improved transport in MLA manifests as enhanced cathode performance during high-rate discharge and this, in turn, provides higher energy density for MLA. Similarly, during fast charge, less irreversible lithium is deposited due to this improved transport in MLA, and hence MLA exhibits less capacity fade compared to SLA. Polarization analysis demonstrates marginally lower cumulative overpotential for MLA in different case studies; however, MLA cells maintain a significantly higher capacity in the same conditions and have more than double the cycle life. Further, this means despite the apparently limited polarization benefit provided by MLA; the MLA structure can more reliably be employed in cell designs. Additional design changes are also analyzed by means of the model.

25 ENERGY STORAGE↗
NASA NTRS1995

Magnetohydrodynamic Riemann problem and the structure of the magnetic reconnection layer

We present a complete solution for a set of magnetohydrodynamic (MHD) Riemann problems in which the upstream and downstream states have the same total pressure, and in which the normal component of the magnetic field is very small. These solutions are pertinent to subfast flows in the earth's magnetic tail and near the magnetopause. In a coplanar situation a family of solutions exists that depend on two parameters as well as on dissapation mechanisms. In the parallel case the transverse magnetic field either does not change direction or changes the direction twice by involving two intermediate shocks. In the antiparallel case an intermediate shock is always required, except when the solution consists of two switch-off shocks. In a noncoplanar case the solution is not self-similar as a function of x/t, but continues to evolve. At early times the evolution is similar to the coplanar case. In general two time-dependent intermediate shocks are required to rotate the magnetic fields. The velocity shear has a strong effect on the Riemann solution. In some cases no Riemann solution can exist because of the cavitation caused by the slow refraction waves. The calculated magnetopause structure resembles the observed structure for northward interplanetary magnetic field (IMF). However, for southward IMF, the MHD result shows the existence of a depletion layer, which is not supported by observations. We also show that on the magnetosheath side, the Walen relation, which is exact for a rotational discontinuity, can also be well satisfied by a slow shock, an intermediate shock, or the head of a slow rarefaction wave.

Wu, C. C.↗
NASA NTRS1988

New MBE buffer for micron- and quarter-micron-gateGaAs MESFETs

A new buffer layer has been developed that eliminates backgating in GaAs MESFETs and substantially reduces short-channel effects in GaAs MESFETs with 0.27-micron-long gates. The new buffer is grown by molecular beam epitaxy (MBE) at a substrate temperature of 200 C using Ga and As sub 4 beam fluxes. The buffer is crystalline, highly resistive, optically inactive, and can be overgrown with high quality GaAs. GaAs MESFETs with a gate length of 0.27 microns that incorporate the new buffer show improved dc and RF properties in comparison with a similar MESFET with a thin undoped GaAs buffer. To demonstrate the backgating performance improvement afforded by the new buffer, MESFETs were fabricated using a number of different buffer layers and structures. A schematic cross section of the MESFET structure used in this study is shown. The measured gate length, gate width, and source-drain spacing of this device are 2,98, and 5.5 microns, respectively. An ohmic contact, isolated from the MESFET by mesa etching, served as the sidegate. The MESFETs were fabricated in MBE n-GaAs layers grown on the new buffer and also in MBE n-GaAs layers grown on buffer layers of undoped GaAs, AlGaAs, and GaAs/AlGaAs superlattices. All the buffer layers were grown by MBE and are 2 microns thick. The active layer is doped to approximately 2 x 10 to the 17th/cu cm with silicon and is 0.3 microns thick.

Source record↗
DOE OSTI2023

Ultrastrong Ionotronic Films Showing Electrochemical Osmotic Actuation

Abstract A multifunctional soft material with high ionic and electrical conductivity, combined with high mechanical properties and the ability to change shape can enable bioinspired responsive devices and systems. The incorporation of all these characteristics in a single material is very challenging, as the improvement of one property tends to reduce other properties. Here, a nanocomposite film based on charged, high‐aspect‐ratio 1D flexible nanocellulose fibrils, and 2D Ti 3 C 2 T x MXene is presented. The self‐assembly process results in a stratified structure with the nanoparticles aligned in‐plane, providing high ionotronic conductivity and mechanical strength, as well as large water uptake. In hydrogel form with 20 wt% liquid, the electrical conductivity is over 200 S cm −1 and the in‐plane tensile strength is close to 100 MPa. This multifunctional performance results from the uniquely layered composite structure at nano‐ and mesoscales. A new type of electrical soft actuator is assembled where voltage as low as ±1 V resulted in osmotic effects and giant reversible out‐of‐plane swelling, reaching 85% strain.

Chemistry↗
NASA NTRS1991

Phase decorrelation of coherent structures in a free shear layer

The vortices near the origin of an initially laminar mixing layer have a single frequency with a well-defined phase; i.e., there is little phase jitter. Further downstream, however, the phase jitter increases suddenly. Even when the flow is forced, this same transition is observed. The forcing partially loses its influence because of the decorrelation of the phase between the forcing signal and the passing coherent structures. In the present investigation, this phenomenon is documented and the physical mechanism responsible for the phase decorrelation is identified.

Ho, Chih-Ming↗
NASA NTRS1992

Coherent structures in a simulated turbulent mixing layer

A direct numerical simulation of a plane turbulent mixing layer has been performed. The simulation was initialized using two turbulent velocity fields obtained from direct numerical simulation of a turbulent boundary layer at momentum thickness Reynolds number 300 (Spalart, 1988). The mixing layer is allowed to evolve long enough for self-similar linear growth to occur, with the visual thickness Reynolds number reaching 14,000. The simulated flow is examined for evidence of the coherent structures expected in a mixing layer (rollers and rib vortices). Before the onset of self-similar growth, such structures are present with properties similar to the corresponding laminar or transitional structures. In the self-similar growth regime, however, only the rollers are present with no indication of rib vortices and no indication of conventional pairing. This results in a reduction of mixing and layer growth.

Moser, Robert D.↗
DOE OSTI2020

A Metastable CaSH 3 Phase Composed of HS Honeycomb Sheets that is Superconducting Under Pressure

Evolutionary searches have predicted a number of ternary Ca–S–H phases that could be synthesized at pressures of 100–300 GPa. P6 3 /mmc CaSH 2 , Pnma CaSH 2 , Cmc2 1 CaSH 6 , and I$\bar{4}$CaSH 20 were composed of a Ca–S lattice along with H 2 molecules coordinated in a “side-on” fashion to Ca. The H–H bond lengths in these semiconducting phases were elongated because of H 2 σ → Ca d donation, and Ca d → H 2 σ* back-donation, via a Kubas-like mechanism. P$\bar{6}$m2 CaSH 3 , consisting of two-dimensional HS and CaH 2 sheets, was metastable and metallic above 128 GPa. The presence of van Hove singularities increased its density of states at the Fermi level and concomitantly the superconducting critical temperature, which was estimated to be as high as ~100 K at 128 GPa. Furthermore, this work will inspire the search for superconductivity in materials based upon honeycomb HX (X = S, Se, Te) and MH 2 (M = Mg, Ca, Sr, Ba) layers under pressure.

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

Atomic-scale observation of structural and electronic orders in the layered compound α-RuCl 3

A pseudospin-1/2 Mott phase on a honeycomb lattice is proposed to host the celebrated two-dimensional Kitaev model which has an elusive quantum spin liquid ground state, and fascinating physics relevant to the development of future templates towards topological quantum bits. Here we report a comprehensive, atomically resolved real-space study by scanning transmission electron and scanning tunnelling microscopies on a novel layered material displaying Kitaev physics, -RuCl3. Our local crystallography analysis reveals considerable variations in the geometry of the ligand sublattice in thin films of -RuCl3 that opens a way to realization of a spatially inhomogeneous magnetic ground state at the nanometre length scale. Using scanning tunnelling techniques, we observe the electronic energy gap of 0.25 eV and intra-unit cell symmetry breaking of charge distribution in individual -RuCl3 surface layer. The corresponding charge-ordered pattern has a fine structure associated with two different types of charge disproportionation at Cl-terminated surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Process for making manganese dioxide and its polymorphs reversible

A method of forming a layered manganese dioxide for use in a cathode of a battery comprises disposing a cathode into a housing of an electrochemical cell, disposing an anode into the housing, disposing a polymeric separator between the anode and the cathode such that the anode and the cathode are electrically separated, adding an alkaline electrolyte to the housing, cycling the electrochemical cell into the 2nd electron capacity of the manganese dioxide, and forming a layered manganese dioxide having a layered manganese dioxide structure with the one or more additives incorporated into the layered manganese dioxide structure. The cathode comprising a cathode material comprising: a manganese dioxide compound, one or more additives selected from the group consisting of bismuth, copper, tin, lead, silver, cobalt, nickel, magnesium, aluminum, potassium, lithium, calcium, gold, antimony, iron, zinc, and combinations thereof, and a conductive carbon.

Yadav, Gautam G.↗
DOE OSTI2017

Synthesis, Crystal and Electronic Structures, and Optical Properties of (CH 3 NH 3 ) 2 CdX 4 (X = Cl, Br, I)

Here, we report the synthesis, crystal and electronic structures, as well as optical properties of the hybrid organic–inorganic compounds MA 2 CdX 4 (MA = CH 3 NH 3 ; X = Cl, Br, I). MA 2 CdI 4 is a new compound, whereas, for MA 2 CdCl 4 and MA 2 CdBr 4 , structural investigations have already been conducted but electronic structures and optical properties are reported here for the first time. Single crystals were grown through slow evaporation of MA 2 CdX 4 solutions with optimized conditions yielding mm-sized colorless (X = Cl, Br) and pale yellow (X = I) crystals. Single crystal and variable temperature powder X-ray diffraction measurements suggest that MA 2 CdCl 4 forms a 2D layered perovskite structure and has two structural transitions at 283 and 173 K. In contrast, MA 2 CdBr 4 and MA 2 CdI 4 adopt 0D K 2 SO 4 -derived crystal structures based on isolated CdX 4 tetrahedra and show no phase transitions down to 20 K. The contrasting crystal structures and chemical compositions in the MA 2 CdX 4 family impact their air stabilities, investigated for the first time in this work; MA 2 CdCl 4 is air-stable, whereas MA 2 CdBr 4 and MA 2 CdI 4 partially decompose when left in air. Optical absorption measurements suggest that MA 2 CdX 4 have large optical band gaps above 3.9 eV. Room temperature photoluminescence spectra of MA 2 CdX 4 yield broad peaks in the 375–955 nm range with full width at half-maximum values up to 208 nm. These PL peaks are tentatively assigned to self-trapped excitons in MA 2 CdX 4 following the crystal and electronic structure considerations. The bands around the Fermi level have small dispersions, which is indicative of high charge localization with significant exciton binding energies in MA 2 CdX 4 . On the basis of our combined experimental and computational results, MA 2 CdX 4 and related compounds may be of interest for white-light-emitting phosphors and scintillator applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗