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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Orientation gradients in relation to grain boundaries at varying strain level and spatial resolution

The resolution dependence of orientation gradients was studied in a well-annealed 99.9995% pure polycrystalline copper pulled to failure in tension. Owing to the well developed neck, different regions in the sample correspond to different tensile strains. Post-mortem characterization was performed using EBSD on cross-sections containing the tensile axis. Kernel average misorientation (KAM) was calculated as a metric to establish correlation between defect accumulation and microstructural features, with a threshold of 5° to focus on intra-granular gradients. The region with the lowest strain (2%) showed high KAM values adjacent to grain boundaries compared to the grain interior, regardless of the point spacing, i.e. the spatial resolution. However, in the region with the highest strain (13%) a strong dependence on resolution was found. For point spacings of 0.5 μm or smaller, the same correlation of high KAM with locations near boundaries was found. At coarse spacings i.e. low spatial resolution, by contrast, the reverse was found in that the highest KAM values appear in the grain interiors, as previously observed in X-ray microscopy on the same sample which had a similar coarse resolution. An analysis of orientation gradients parallel to, and perpendicular to boundaries suggested that the latter tend to be the larger of the two. This helps to explain why boundary-adjacent points have low KAM values. The conclusion is that measurement of local orientation gradient requires a resolution that is comparable to the dislocation substructure.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of orientation anisotropy on calculating effective electrical conductivities

This paper develops an analytical effective medium theory (EMT) equation for calculating the effective conductivity of a mixture based on Maxwell's and Maxwell-Garnett’s theories, extended to higher volume fractions using Bruggeman's unsymmetrical treatment (BUT), with a long term goal of extending the treatment to mixtures more representative of real materials in order to calculate their effective electrical conductivity. The development accounts for spheroid shaped inclusions of varying degrees of anisotropic orientation. The orientation is described by the introduction of a distribution function. Two methodologies valid for the inclusion dilute limit were used to evaluate the effective conductivity: one based on Maxwell's far field approach, and the other based on the Maxwell-Garnett in the matrix approach. It was found that while the dilute limit equations for the effective conductivity were different, the final EMT equations derived by applying BUT collapsed to the same formula which was generalized for anisotropic orientation based on the distribution function presented.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Sound velocities in highly oriented pyrolytic graphite shocked to 18 GPa: Orientational order dependence and elastic instability

Previous reports of rapid phase transformation above 18 GPa [Erskine and Nellis, Nature 349, 317 (1991)] and large elastic waves below 18 GPa [Lucas et al., J. Appl. Phys. 114, 093515 (2013)] for shock-compressed ZYB-grade highly-oriented pyrolytic graphite (HOPG), but not for less oriented ZYH-grade HOPG, indicated a link between the orientational order dependence of the HOPG response above and below the phase transformation stress. To gain insight into this link and into the mechanical response of HOPG shocked to peak stresses approaching the phase transformation onset, the compressibility of ZYB- and ZYH-grade HOPG in the shocked state was examined using front surface impact experiments. Particle velocity histories and sound velocities were measured for peak stresses reaching 18 GPa. Although the locus of the measured peak stress-particle velocity states is indistinguishable for the two grades of HOPG, the measured sound velocities in the peak state reveal significant differences between the two grades. Specifically, 1) The measured sound velocities are somewhat higher for ZYH-grade HOPG, compared to ZYB-grade HOPG. 2) The measured sound velocities for ZYH-grade HOPG increase smoothly with compression, whereas those for ZYB-2 grade HOPG exhibit a significant reduction in the compression dependence from 12 GPa to 17 GPa and an abrupt increase from 17 GPa to 18 GPa. 3) The longitudinal moduli, determined from the measured sound velocities, are smaller than the calculated bulk moduli for ZYB-grade HOPG shocked to peak stresses above 15 GPa, indicating the onset of an elastic instability. The present findings demonstrate that the softening of the longitudinal modulus (or elastic instability) presented here is linked to the large elastic waves and the rapid phase transformation reported previously – all observed only for shocked ZYB-grade HOPG. The elastic instability in shocked ZYB-grade HOPG is likely a precursor to the rapid phase transformation observed above 18 GPa for this HOPG grade.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Orientation dependence of temporal and spectral properties of high-order harmonics in solids [Orientation dependence of high-harmonic temporal and spectral properties in solids]

We investigate the connection between crystal symmetry and temporal and spectral properties of high-order harmonics in solids. We calculate the orientation-dependent harmonic spectrum driven by an intense, linearly polarized infrared laser field, using a momentum-space description of the generation process in terms of strong-field-driven electron dynamics on the band structure. We show that the orientation dependence of both the spectral yield and the subcycle time profile of the harmonic radiation can be understood in terms of the coupling strengths and relative curvatures of the valence band and the low-lying conduction bands. In particular, we show that in some systems this gives rise to a rapid shift of a quarter optical cycle in the timing of harmonics in the secondary plateau as the crystal is rotated relative to the laser polarization. Here, we address recent experimental results in MgO and show that the observed change in orientation dependence for the highest harmonics can be interpreted in the momentum space picture in terms of the contributions of several different conduction bands.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Two-Dimensional Electron Gases at LaAlO 3 /SrTiO 3 Interfaces: Orbital Symmetry and Hierarchy Engineered by Crystal Orientation

Recent findings show the emergence of two-dimensional electron gases (2DEGs) at LaAlO 3 /SrTiO 3 interfaces along different orientations; yet details on band reconstructions have remained so far unknown. In this study, via x-ray linear dichroism spectroscopy, we demonstrate that crystal symmetry imposes distinctive 2DEG orbital hierarchies on (001)-and (110)-oriented quantum wells, allowing selective occupancy of states of different symmetry. Such orientational tuning expands the possibilities for electronic engineering of 2DEGs and opens up enticing opportunities to understand the link between orbital symmetry and complex correlated states at LaAlO 3 /SrTiO 3 quantum wells.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Integration of a real-time orientation measurement system for a real-time evaluator (RTE) to measure the position and orientation of crane-lifted components

Prefabrication of building components holds the potential to revolutionize the construction industry. Prefabrication consists of manufacturing building components, modules, and other elements in a factory to be shipped and installed on a construction site. Prefabricated components have been produced for various applications including precast concrete panels for new construction and exterior wall retrofits. The manufacturing process has seen much innovation in recent years; however, the installation process has seen minimal advancements. A real-time evaluator (RTE) was developed to reduce the installation cost of prefabricated components by reducing installation time, decreasing rework, and improving accuracy. The RTE uses off-the-shelf hardware and novel algorithms to assist erectors with component installation by measuring the real-time positions of connections and prefabricated components, providing installation guidance through a graphical user interface, and monitoring the accumulated installation errors. An overview of the RTE and the proposed workflow is presented. Previous on-site demonstrations provided valuable feedback from users on the potential areas for improvement of the system. One common request was real-time measurement of component orientation during lifting, a process that previously required that the component remain stationary while the laser tracker cycled through target prisms. This paper will present the incorporation and testing of a real-time orientation measurement system as it was implemented into the RTE, allowing for measurement of component orientation during movement.

Selvakumar, Balaji [ORNL]↗
DOE OSTI2015

Structural determinants of nuclear export signal orientation in binding to exportin CRM1

The Chromosome Region of Maintenance 1 (CRM1) protein mediates nuclear export of hundreds of proteins through recognition of their nuclear export signals (NESs), which are highly variable in sequence and structure. The plasticity of the CRM1-NES interaction is not well understood, as there are many NES sequences that seem incompatible with structures of the NES-bound CRM1 groove. Crystal structures of CRM1 bound to two different NESs with unusual sequences showed the NES peptides binding the CRM1 groove in the opposite orientation (minus) to that of previously studied NESs (plus). A comparison of minus and plus NESs identified structural and sequence determinants for NES orientation. The binding of NESs to CRM1 in both orientations results in a large expansion in NES consensus patterns and therefore a corresponding expansion of potential NESs in the proteome.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

300% Enhancement of Carrier Mobility in Uniaxial-Oriented Perovskite Films Formed by Topotactic-Oriented Attachment

Organic-inorganic perovskites with intriguing optical and electrical properties have attracted significant research interests due to their excellent performance in optoelectronic devices. Recent efforts on preparing uniform and large-grain polycrystalline perovskite films have led to enhanced carrier lifetime up to several microseconds. However, the mobility and trap densities of polycrystalline perovskite films are still significantly behind their single-crystal counterparts. Here, a facile topotactic-oriented attachment (TOA) process to grow highly oriented perovskite films, featuring strong uniaxial-crystallographic texture, micrometer-grain morphology, high crystallinity, low trap density (≈4 x 10 14 cm -3 ), and unprecedented 9 GHz charge-carrier mobility (71 cm 2 V -1 s -1 ), is demonstrated. TOA-perovskite-based n-i-p planar solar cells show minimal discrepancies between stabilized efficiency (19.0%) and reverse-scan efficiency (19.7%). In conclusion, the TOA process is also applicable for growing other state-of-the-art perovskite alloys, including triple-cation and mixed-halide perovskites.

14 SOLAR ENERGY↗
DOE OSTI2015

Surface stability and the selection rules of substrate orientation for optimal growth of epitaxial II-VI semiconductors

The surface structures of ionic zinc-blende CdTe (001), (110), (111), and (211) surfaces are systematically studied by first-principles density functional calculations. Based on the surface structures and surface energies, we identify the detrimental twinning appearing in molecular beam epitaxy (MBE) growth of II-VI compounds as the (111) lamellar twin boundaries. To avoid the appearance of twinning in MBE growth, we propose the following selection rules for choosing optimal substrate orientations: (1) the surface should be nonpolar so that there is no large surface reconstructions that could act as a nucleation center and promote the formation of twins; (2) the surface structure should have low symmetry so that there are no multiple equivalent directions for growth. These straightforward rules, in consistent with experimental observations, provide guidelines for selecting proper substrates for high-quality MBE growth of II-VI compounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Decoupling of superposed textures in an electrically biased piezoceramic with a 100 preferred orientation

A method leveraging Rietveld full-pattern texture analysis to decouple induced domain texture from a preferred grain orientation is presented in this paper. The proposed method is demonstrated by determining the induced domain texture in a polar polymorph of 100 oriented 0.91Bi 1/2 Na 1/2 TiO 3 -0.07BaTiO 3 -0.02K 0.5 Na 0.5 NbO 3 . Domain textures determined using the present method are compared with results obtained via single peak fitting. Texture determined using single peak fitting estimated more domain alignment than that determined using the Rietveld based method. These results suggest that the combination of grain texture and phase transitions can lead to single peak fitting under or over estimating domain texture. Finally, while demonstrated for a bulk piezoelectric, the proposed method can be applied to quantify domain textures in multi-component systems and thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Understanding Film Formation Morphology and Orientation in High Member 2D Ruddlesden-Popper Perovskites for High-Efficiency Solar Cells

We report that 2D Ruddlesden–Popper (RP) perovskites have recently emerged as promising candidates for hybrid perovskite photovoltaic cells, realizing power-conversion efficiencies (PCEs) of over 10% with technologically relevant stability. To achieve solar cell performance comparable to the state-of-the-art 3D perovskite cells, it is highly desirable to increase the conductivity and lower the optical bandgap for enhanced near-IR region absorption by increasing the perovskite slab thickness. Here, the use of the 2D higher member (n = 5) RP perovskite (n-butyl-NH 3 ) 2 (MeNH 3 ) 4 Pb 5 I 16 in depositing highly oriented thin films from dimethylformamide/dimethylsulfoxide mixtures using the hot-casting method is reported. In addition, they exhibit superior environmental stability over thin films of their 3D counterpart. These films are assembled into high-efficiency solar cells with an open-circuit voltage of ≈1 V and PCE of up to 10%. This is achieved by fine-tuning the solvent ratio, crystal growth orientation, and grain size in the thin films. Finally, the enhanced performance of the optimized devices is ascribed to the growth of micrometer-sized grains as opposed to more typically obtained nanometer grain size and highly crystalline, densely packed microstructures with the majority of the inorganic slabs preferentially aligned out of plane to the substrate, as confirmed by X-ray diffraction and grazing-incidence wide-angle X-ray scattering mapping.

14 SOLAR ENERGY↗
DOE OSTI2021

Lowering the Activation Barriers for Lithium-Ion Conductivity through Orientational Disorder in the Cyanide Argyrodite Li6PS5CN

Rapid advancements in safe and high-energy-density energy storage are predicated on identifying new solid-state ion conductors with low activation energies and high ionic conductivities for all-solid-state battery technologies. Halide argyrodites are among some of the top candidates for solid-state electrolytes, as they can achieve ionic conductivities that approach liquid electrolytes. Incorporating dynamic pseudohalide species in argyrodite solid electrolytes presents an exciting opportunity to exploit lattice dynamics as a design principle to modulate the ion conduction properties of solid-state ion conductors. In the present study, we have prepared the new argyrodite Li 6 PS 5 CN containing orientationally disordered cyanide ions. The new cyanide argyrodite Li 6 PS 5 CN exhibits an activation barrier to Li-ion transport of 471 ± 25 meV and a room-temperature ionic conductivity of 6(2) × 10 –5 S cm –1 in comparison to the activation barrier of 502 ± 16 meV and an ionic conductivity of 2.3(1) × 10 –4 S cm –1 measured for the bromide analogue Li 6 PS 5 Br. Structural studies of both compounds by high-resolution X-ray diffraction indicate that Li 6 PS 5 CN and Li 6 PS 5 Br adopt nearly identical crystal structures with similar lattice parameters, which indicates that lower activation barriers in Li 6 PS 5 CN arise due to the cyanide ion itself rather than due to changes in the geometry of conduction pathways in the local lithium environment. The orientational disorder of the quadrupolar cyanide ion in Li 6 PS 5 CN points to a complex interplay of lattice polarizability and molecular dynamics that lower the activation barrier for lithium-ion conductivity in the cyanide argyrodite.

25 ENERGY STORAGE↗
DOE OSTI2018

Orientational Pair Correlations in a Dipolar Molecular Liquid: Time-Resolved Resonant and Nonresonant Pump–Probe Spectroscopies

Orientational pair correlations (OPCs), when they are sufficiently strong in a liquid, contain information on the interplay between structure and dynamics that arise from intermolecular interactions. Consequently, the quantification of OPCs remains a subject of substantial interest in current experimental and theoretical work. In the case of benzonitrile, the importance of OPCs remains ambiguous owing to the use of model-dependent analyses or reliance on a single spectroscopic technique. In this work, IR polarization selective pump-probe (PSPP) and optical heterodyne-detected optical Kerr effect (OHD-OKE) experiments were used to quantify OPCs in benzonitrile. These methods measure single molecule and collective relaxation, respectively. Comparison of the orientational correlation function (PSPP) of the naturally abundant 13CN stretching mode and the polarizability anisotropy relaxation (OHD-OKE) of the liquid revealed that collective reorientation was a factor of 1.56 ± 0.08 slower than the single molecule reorientation time. The two types of measurements on dilute benzonitrile in carbon tetrachloride were the same within experimental error. These results support the proposition that OPCs exist and arise from the formation of parallel-aligned intermolecular structures in the neat liquid.

14 SOLAR ENERGY↗