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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 OSTI2022

High current density electroreduction of CO 2 into formate with tin oxide nanospheres

In this study, we demonstrate three-dimensional (3D) hollow nanosphere electrocatalysts for CO 2 conversion into formate with excellent H-Cell performance and industrially-relevant current density in a 25 cm 2 membrane electrode assembly electrolyzer device. Varying calcination temperature maximized formate production via optimizing the crystallinity and particle size of the constituent SnO 2 nanoparticles. The best performing SnO 2 nanosphere catalysts contained ~ 7.5 nm nanocrystals and produced 71–81% formate Faradaic efficiency (FE) between -0.9 V and -1.3 V vs. the reversible hydrogen electrode (RHE) at a maximum formate partial current density of 73 ± 2 mA cm geo -2 at -1.3 V vs. RHE. The higher performance of nanosphere catalysts over SnO 2 nanoparticles and commercially-available catalyst could be ascribed to their initial structure providing higher electrochemical surface area and preventing extensive nanocrystal growth during CO 2 reduction. Our results are among the highest performance reported for SnO 2 electrocatalysts in aqueous H-cells. We observed an average 68 ± 8% FE over 35 h of operation with multiple on/off cycles. In situ Raman and time-dependent X-ray diffraction measurements identified metallic Sn as electrocatalytic active sites during long-term operation. Further evaluation in a 25 cm 2 electrolyzer cell demonstrated impressive performance with a sustained current density of 500 mA cm geo -2 and an average 75 ± 6% formate FE over 24 h of operation. Our results provide additional design concepts for boosting the performance of formate-producing catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural measurement of electron-phonon coupling and electronic thermal transport across a metal-semiconductor interface

Scattering of energetic charge carriers and their coupling to lattice vibrations (phonons) in dielectric materials and semiconductors are crucial processes that determine the functional limits of optoelectronics, photovoltaics, and photocatalysts. The strength of these energy exchanges is often described by the electron-phonon coupling coefficient, which is difficult to measure due to the microscopic time- and length-scales involved. In the present study, we propose an alternate means to quantify the coupling parameter along with thermal boundary resistance and electron conductivity by performing a high angular-resolution time-resolved X-ray diffraction measurement of propagating lattice deformation following laser excitation of a nanoscale, polycrystalline metal film on a semiconductor substrate. Our data present direct experimental evidence for identifying the ballistic and diffusive transport components occurring at the interface, where only the latter participates in thermal diffusion. This approach provides a robust measurement that can be applied to investigate microscopic energy transport in various solid-state materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Compression rate effects on the Bi-III stability field in dynamic diamond anvil cell XFEL studies of bismuth

This study aims to resolve conflicting observations of bismuth’s high-pressure phase transitions across static, intermediate, and shock compression regimes. We probed its high-pressure structural sequence using the dynamic diamond anvil cell with and time-resolved X-ray diffraction with microsecond resolution at an X-ray free-electron laser. At room temperature and pressures up to 20 gigapascals, bismuth evolves through the same structural sequence previously identified under static compression. However, the transformation behavior differs in important ways under dynamic loading. In particular, the transition from the incommensurate intermediate-pressure phase to the high symmetry high pressure phase begins at pressures about 2 to 4 gigapascals lower than in static experiments, and the onset of this transformation depends on the compression rate. As a result, the stability field of the intermediate-pressure phase is reduced under rapid compression. Our results suggest that at sufficiently fast loading rates the intermediate phase may be bypassed entirely, consistent with previous shock-compression observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Strong lattice correlation of non-equilibrium quasiparticles in a pseudospin-1/2 Mott insulator Sr 2 IrO 4

In correlated oxides the coupling of quasiparticles to other degrees of freedom such as spin and lattice plays critical roles in the emergence of symmetry-breaking quantum ordered states such as high temperature superconductivity. We report a strong lattice coupling of photon-induced quasiparticles in spin-orbital coupling Mott insulator Sr 2 IrO 4 probed via optical excitation. Combining time-resolved x-ray diffraction and optical spectroscopy techniques, we reconstruct a spatiotemporal map of the diffusion of these quasiparticles. Lastly, due to the unique electronic configuration of the quasiparticles, the strong lattice correlation is unexpected but extends the similarity between Sr 2 IrO 4 and cuprates to a new dimension of electron-phonon coupling which persists under highly non-equilibrium conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Far-field Fano resonance in nanoring lattices modeled from extracted, point dipole polarizability

Coupling and extinction of light among particles representable as point dipoles can be characterized using the coupled dipole approximation (CDA). The analytic form for dipole polarizability of spheroidal particles supports rapid electrodynamic analysis of nanoparticle lattices using CDA. However, computational expense increases for complex shapes with non-analytical polarizabilities which require discrete dipole (DDA) or higher order approximations. This work shows fast CDA analysis of assembled nanorings is possible using a single dipole nanoring polarizability extrapolated from a DDA calculation by summing contributions from individual polarizable volume elements. Plasmon resonance wavelengths of nanorings obtained using extracted polarizabilities blueshift as wall dimensions-to-inner radius aspect ratio increases, consistent with published theory and experiment. Calculated far-field Fano resonance energy maximum and minimum wavelengths were within 1% of full volume element results. Considering polarizability allows a more complete physical picture of predicting plasmon resonance location than metal dielectric alone. This method reduces time required for calculation of diffractive coupling more than 40 000-fold in ordered nanoring systems for 400–1400 nm incident wavelengths. Extension of this technique beyond nanorings is possible for more complex shapes that exhibit dipolar or quadrupole radiation patterns.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Study of 1–8 keV K-α x-ray emission from high intensity femtosecond laser produced plasma

We report an experimental study on the optimization of a laser plasma based x-ray source of ultra-short duration K-α line radiation. The interaction of pulses from a CPA based Ti:sapphire laser (10 TW, 45 fs, 10 Hz) system with magnesium, titanium, iron and copper solid target generates bright 1-8 keV K-α x-ray radiation. The x-ray yield was optimized with the laser pulse duration (at fixed fluence) which is varied in the range of 45 fs to 1.4 ps. It showed a maximum at laser pulse duration of ∼740 fs, 420 fs, 350 and 250 fs for Mg (1.3 keV), Ti (4.5 keV), Fe (6.4 keV) and Cu (8.05 keV) respectively. The x-ray yield is observed to be independent of the sign of the chirp. The scaling of the K-α yield (I{sub x} ∝ I{sub L}{sup β}) for 45 fs and optimized pulse duration were measured for laser intensities in the region of 3 × 10{sup 14} – 8 × 10{sup 17}. The x-ray yield shows a much faster scaling exponent β = 1.5, 2.1, 2.4 and 2.6 for Mg, Ti, Fe and Cu respectively at optimized pulse duration compared to scaling exponent of 0.65, 1.3, 1.5, and 1.7 obtained for 45 fs duration laser pulses. The laser to x-ray energy conversion efficiencies obtained for different target materials are η{sub Mg} = 1.2 × 10{sup −5}, η{sub Ti} = 3.1 × 10{sup −5}, η{sub Fe} = 2.7 × 10{sup −5}, η{sub Cu} = 1.9 × 10{sup −5}. The results have been explained from the efficient generation of optimal energy hot electrons at longer laser pulse duration. The faster scaling observed at optimal pulse duration indicates that the x-ray source is generated at the target surface and saturation of x-ray emission would appear at larger laser fluence. An example of utilization of the source for measurement of shock-wave profiles in a silicon crystal by time resolved x-ray diffraction is also presented.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Long-term stable water vapor permeation barrier properties of SiN/SiCN/SiN nanolaminated multilayers grown by plasma-enhanced chemical vapor deposition at extremely low pressures

We investigated the water vapor permeation barrier properties of 30-nm-thick SiN/SiCN/SiN nanolaminated multilayer structures grown by plasma enhanced chemical vapor deposition at 7 mTorr. The derived water vapor transmission rate was 1.12 × 10{sup −6} g/(m{sup 2} day) at 85 °C and 85% relative humidity, and this value was maintained up to 15 000 h of aging time. The X-ray diffraction patterns revealed that the nanolaminated film was composed of an amorphous phase. A mixed phase was observed upon performing high resolution transmission electron microscope analysis, which indicated that a thermodynamically stable structure was formed. It was revealed amorphous SiN/SiCN/SiN multilayer structures that are free from intermixed interface defects effectively block water vapor permeation into active layer.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Combustion synthesis of MgO nanoparticles using plant extract: Structural characterization and photoluminescence studies

Magnesium oxide nanoparticles (MgO Nps) have been successfully synthesized via solution combustion method using Parthenium plant extract as fuel for the first time. Powder X-ray diffraction (PXRD) pattern reveal that product belongs to the cubic phase (Periclase). FTIR spectrum shows the band at 822 cm{sup −1} indicates the formation of cubic periclase MgO. The optical band gap of MgO Nps estimated from UV –Vis spectrum was found to be in the range 5.40–5.45 eV. SEM images showed that, the product is agglomerated and particle in nature. Photoluminescence (PL) studies shows violet emission at 390 nm, blue emission at 470 nm and green emission at 550 nm. MgO Nps shows good photocatalytic activity for the degradation of methylene blue (MB) dye under UV/Sun light irradiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Kinetics of the γ–δ phase transition in energetic nitramine-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

The solid, secondary explosive nitramine-octahydro-1,3,5,7-tetranitro-1,3,5,7 or HMX has four different stable polymorphs which have different molecular conformations, crystalline structures, and densities, making structural phase transitions between these nontrivial. Previous studies of the kinetics of the β–δ HMX structural transition found this to happen by a nucleation and growth mechanism, where growth was governed by the heat of fusion, or melting, even though the phase transition temperature is more than 100 K below the melting point. A theory known as virtual melting could easily justify this since the large volume difference in the two phases creates a strain at their interface that can lower the melting point to the phase transition temperature through a relaxation of the elastic energy. To learn more about structural phase transitions in organic crystalline solids and virtual melting, here we use time-resolved X-ray diffraction to study another structural phase transition in HMX, γ–δ. Again, second order kinetics are observed which fit to the same nucleation and growth model associated with growth by melting even though the volume change in this transition is too small to lower the melting point by interfacial strain. To account for this, we present a more general model illustrating that melting over a very thin layer at the interface between the two phases reduces the total interfacial energy and is therefore thermodynamically favorable and can drive the structural phase transition in the absence of large volume changes. Finally, our work supports the idea that virtual melting may be a more generally applicable mechanism for structural phase transitions in organic crystalline solids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Controlling surface adatom kinetics for improved structural and optical properties of high indium content aluminum indium nitride

A non-traditional, for AlInN, method of controlling adatom kinetics and a low temperature growth condition were employed to improve the quality of high indium content aluminum indium nitride films. Metal-rich surfaces were used to enhance adatom mobility and compensate for the low growth temperature (Tsub ≤ 400 °C) effect of reducing surface diffusion lengths. The metal-rich approach resulted in 12 times lower x-ray diffraction full-width at half-maximum rocking curve figures of merit when compared to literature. In addition to promising photoluminescence emission, these results indicate improved structural quality over other reported approaches. AlInN films with ∼70% indium content were characterized via x-ray diffraction, atomic force microscopy, and photoluminescence spectroscopy with each technique indicating an optimal growth temperature of 350 °C. Al0.3In0.7N grown above 400 °C exhibited phase separation and a reduction in quality, while samples grown colder were predominantly single-phase and displayed improved photoluminescence at ∼1.45 eV. The photoluminescence spectra suggest emission from quantum wire-like structures with dimensions ranging from 15 to 18 nm. These low-temperature, metal-rich findings for high indium content AlInN are promising for future long-wavelength III-nitride optical devices.

Engel, Zachary (ORCID:0000000205021981)↗
DOE OSTI2020

Effect of alloying BaTiO 3 with BiZn 1/2 Ti 1/2 O 3 on polarization reversal

Changes in the polarization state of ferroelectric materials are mediated through the motion of planar defects such as domain walls. The interplay between the two processes that enable the inversion of the macroscopic polarization in ferroelectric materials, non-180° (domain reorientation) and 180° (domain reversal), is not well understood. In this work, time-resolved x-ray diffraction was carried out during the application of an external electric field to investigate the dynamic electric-field response mechanisms of BaTiO 3 (BT) and BiZn 1/2 Ti 1/2 O 3 (BZT)-modified BT (0.94BT-0.06BZT). These data evidence that the incorporation of BZT into BT fundamentally alters what processes are activated to reorient the polarization by 180°. Polarization reversal in BT is achieved through direct inversion of spontaneous dipoles. However, the addition of BZT into BT promotes a two-step polarization reversal process (i.e., two consecutive non-180° reorientation events).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Optimized x-ray emission from 10 ns long germanium x-ray sources at the National Ignition Facility

This study investigates methods to optimize quasi-monochromatic, ~10 ns long x-ray sources (XRS) for time-resolved x-ray diffraction measurements of phase transitions during dynamic laser compression measurements at the National Ignition Facility (NIF). To support this, we produce continuous and pulsed XRS by irradiating a Ge foil with NIF lasers to achieve an intensity of 2 × 10 15 W/cm 2 , optimizing the laser-to-x-ray conversion efficiency. Our x-ray source is dominated by Ge He-α line emission. Here, we discuss methods to optimize the source to maintain a uniform XRS for ~10 ns, mitigating cold plasma and higher energy x-ray emission lines.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Axial vs equatorial: Capturing the intramolecular charge transfer state geometry in conformational polymorphic crystals of a donor–bridge–acceptor dyad in nanosecond-time-scale

Two conformational polymorphs of a donor–bridge–acceptor (D-B-A) dyad, p-(CH 3 ) 2 N-C 6 H 4 -(CH 2 ) 2 -(1-pyrenyl)/PyCHDMA, were studied, where the electron donor (D) moiety p-(CH 3 ) 2 N-C 6 H 4 /DMA is connected through a bridging group (B), –CH 2 –CH 2 –, to the electron acceptor (A) moiety pyrene. Though molecular dyads like PyCHDMA have the potential to change solar energy into electrical current through the process of photoinduced intramolecular charge transfer (ICT), the major challenge is the real-time investigation of the photoinduced ICT process in crystals, necessary to design solid-state optoelectronic materials. The time-correlated single photon counting (TCSPC) measurements with the single crystals showed that the ICT state lifetime of the thermodynamic form, PyCHDMA1 (pyrene and DMA: axial), is ~3 ns, whereas, for the kinetic form, PyCHDMA20 (pyrene and DMA: equatorial), it is ~7 ns, while photoexcited with 375 nm radiation. The polymorphic crystals were photo-excited and subsequently probed with a pink Laue x-ray beam in time-resolved x-ray diffraction (TRXRD) measurements. The TRXRD results suggest that in the ICT state, due to electron transfer from the tertiary N-atom in DMA moiety to the bridging group and pyrene moiety, a decreased repulsion between the lone-pair and the bond-pair at N-atom induces planarity in the C–N–(CH 3 ) 2 moiety, in both polymorphs. The Natural Bond Orbital calculations and partial atomic charge analysis by Hirshfeld partitioning also corroborated the same. Although the interfragment charge transfer (IFCT) analysis using the TDDFT results showed that for the charge transfer excitation in both conformers, the electrons were transferred from the DMA moiety to mostly the pyrene moiety, the bridging group has little role to play in that.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A High-Speed Rotational Diamond Anvil Cell for In Situ Analysis of Hierarchical Microstructural Evolution of Metallic Alloys during Extreme Shear Deformation

High speed shear deformation is ubiquitous in engineering applications, ranging from material processing methods such as friction stir processing/extrusion and in tribological contacts. However, analyzing the microstructural evolution of materials while they are undergoing high speed shear deformation have been a long-standing challenge. This led to predominant reliance on ex situ microscopy before and after shear deformation. But ex situ microscopy lacks the ability to analyze dynamic and transient hierarchical microstructural evolution mechanisms that could occur during shear deformation of materials. Therefore, to better understand the dynamic mechanisms of mass and energy transfer in materials under shear deformation, we developed a first of its kind high-speed rotational diamond anvil cell (HS-RDAC) for synchrotron-based in situ high-energy x-ray diffraction (XRD). We studied the time resolved lattice strain evolution, XRD peak broadening and changes in spatial variation of shear deformation induced alloying in pure metal and metal alloy sheets and powder mixture using the HS-RDAC. These in situ results were combined with detailed ex situ microstructural characterization before and after the shear deformation using transmission electron microscopy and atom probe tomography, which revealed the different stages of evolution of a shear deformation induced hierarchical nanostructure. Multiscale computational simulations including computational fluid dynamics, crystal plasticity, molecular dynamic simulation and density functional theory uncovered the mechanisms behind morphological changes, evolution of defect structures and changes in driving force for shear deformation induced intermixing. In conclusion, this in situ HS-RDAC capability, in combination with ex situ microstructural characterization and computational simulations, can provide new insights into the hierarchical microstructural evolution pathway during shear deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mechanism of the wurtzite to rocksalt phase transformation in cadmium sulfide single crystals shock compressed along the 𝑐-axis to elastic impact stresses of ∼ 5 GPa

Cadmium sulfide (CdS), which exhibits a wurzite (WZ) to rocksalt (RS) phase transformation at elevated stresses, is an ideal system to address the role of deformation on phase transformation mechanisms and kinetics. CdS has been shown to have very different elastic-inelastic behavior for shock propagation along the WZ 𝑐- and 𝑎-axes, and also exhibits significant differences in the time scale for the phase transformation when shocked along these different axes. As an important first step in examining the role of deformation in shock-induced phase transformations, here we present in situ, time-resolved x-ray diffraction (XRD) measurements in single-event, shock wave experiments on CdS single crystals shocked along the WZ 𝑐-axis to elastic impact stresses near or above ∼ 5 GPa, where a marked increase in the kinetics of this transformation has been reported. The XRD measurements are compared with forward diffraction simulations to evaluate different proposed phase transformation mechanisms and are shown to be consistent with a shearing mechanism that results in the RS [001] direction being aligned with the original WZ 𝑐-axis and the RS [110] direction being aligned with the original WZ 𝑎-axis. In order to reproduce all observed RS diffraction spots the forward diffraction simulations required three different RS crystalline domains, each with a [110] direction aligned with one of the three original WZ 𝑎-axes, and a significant mosaicity, particularly about the RS [001] direction (the direction of shock propagation). In conclusion, this large mosaicity is likely due to variations in the possible shearing mechanisms that connect the WZ and RS structures, which can create crystallites with up to ∼ ±10° of relative rotations about the RS [001] direction, as well as further rotation of these crystallites as they grow, merge, and coalesce.

Crystal structure↗
DOE OSTI2019

Noncollinear magnetic structure and anisotropic magnetoelastic coupling in cobalt pyrovanadate $\mathrm{Co_2V_2O_7}$

$\mathrm{Co_2V_2O_7}$ was recently reported to exhibit remarkable magnetic-field-induced magnetization plateaus and ferroelectricity, but its magnetic ground state remains ambiguous. Magnetometry measurements and time-of-flight neutron powder diffraction (NPD) have been employed to study the structural and magnetic properties of $\mathrm{Co_2V_2O_7}$, which includes two nonequivalent Co sites. Upon cooling below the Néel temperature $T_N = 6.0(2)$ K, we observe magnetic Bragg peaks at 2 K in NPD, which indicates the formation of long-range magnetic order of $\mathrm{Co^{2+}}$ moments. After symmetry analysis and magnetic structure refinement, we demonstrate that $\mathrm{Co_2V_2O_7}$ possesses a complicated noncollinear magnetic ground state with Co moments mainly located in the b-c plane and forming a noncollinear spin-chain-like structure along the c -axis. The ab initio calculations demonstrate that the noncollinear magnetic structure is more stable than various ferromagnetic states at low temperature. The noncollinear magnetic structure with a canted ↑↑↓↓ spin configuration is considered to be the origin of magnetoelectric coupling in$\mathrm{Co_2V_2O_7}$ because the inequivalent exchange striction induced by the spin-exchange interaction between the neighboring spins could be the driving force of ferroelectricity. Finally, it is also found that the deviation of lattice parameters a and b is opposite below $T_N$, while the lattice parameter c and $β$ stay almost constant below $T_N$, evidencing the anisotropic magnetoelastic coupling in $\mathrm{Co_2V_2O_7}$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗