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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Thermoelectric properties of rocksalt ZnO from first-principles calculations

Zinc oxide (ZnO) undergoes a pressure-induced structural transition from its normal ambient-pressure wurtzite (WZ) phase to a rocksalt (RS) phase around 10 GPa. A recent experiment shows that the high-pressure RS ZnO phase can be recovered and stabilized at ambient conditions, which raises exciting prospects of expanding the range of properties of ZnO. For a fundamental understanding of the RS ZnO phase, we have performed first-principles calculations to determine its electronic, phonon, and thermodynamic properties at high (20 GPa) and ambient (0 GPa) pressure. Furthermore, we have calculated its electrical and thermal transport properties, which allow an evaluation of its thermoelectric figure of merit ZT at different temperature and doping levels. Our calculations show that the ambient-pressure RS ZnO phase can reach ZT values of 0.25 to 0.3 under both n-type and p-type doping in a large temperature range of 400 K to 800 K, which is considerably lower than the temperature range of 1400 K to 1600 K where WZ ZnO reaches similar ZT values. These results establish RS ZnO as a promising material for thermoelectric devices designed to operate at temperatures desirable for many heat recovery applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Large grain CBMM Nb ingot slices: An ideal test bed for exploring the microstructure-electromagnetic property relationships relevant to SRF

High purity (RRR > 200), large grain (> 5-10 cm) niobium ingot slices have been successfully used to fabricate radio frequency (RF) cavities for particle accelerators. They offer significantly reduced fabrication cost by eliminating processing steps and furthermore they provide the opportunity to study the influence of individual grain boundaries in SRF Nb. Here we summarize our measurements of grain boundary (GB) effects on the superconducting properties of large grain high purity niobium sheet manufactured by CBMM. We show by magneto-optical (MO) imaging that GBs allow premature flux penetration, but only when they are oriented close to the direction of the magnetic field. However, even low angle GBs produced by minor deformations commensurate with half-cell forming produce localized flux penetration. The transport properties of grain boundaries were investigated by direct transport across them and evidence for preferential vortex flow along the GBs of SRF Nb was observed for the first time. Using transmission electron microscopy (TEM) and micro crystallographic analysis with electron backscattered diffraction (EBSD), we were able to quantitatively characterize surface substructures that can lead to localized thermal breakdown of superconductivity. Important to these studies was the development of sample preparation techniques that made the cutout single, bi-crystal and tri-crystal Nb coupons as representative as possible of the surface properties of cavities manufactured by standard techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Ion transport properties of mechanically stable symmetric ABCBA pentablock copolymers with quaternary ammonium functionalized midblock

Anion exchange membranes (AEMs) are a promising class of materials for applications that require selective ion transport, such as fuel cells, water purification, and electrolysis devices. Studies of structure–morphology–property relationships of ion-exchange membranes revealed that block copolymers exhibit improved ion conductivity and mechanical properties due to their microphase-separated morphologies with well-defined ionic domains. While most studies focused on symmetric diblock or triblock copolymers, here, the first example of a midblock quaternized pentablock AEM is presented. A symmetric ABCBA pentablock copolymer was functionalized to obtain a midblock brominated polymer. Solution cast films were then quaternized to obtain AEMs with resulting ion exchange capacities (IEC) ranging from 0.4 to 0.9 mmol/g. Despite the relatively low IEC, the polymers were highly conductive (up to 60 mS/cm Br- at 90 °C and 95%RH) with low water absorption (<25 wt %) and maintained adequate mechanical properties in both dry and hydrated conditions. X-ray scattering and transmission electron microscopy (TEM) revealed formation of cylindrical non-ionic domains in a connected ionic phase.

Ertem, SP↗
DOE OSTI2018

Equilibrium Properties of the Mixed State in Superconducting Niobium in a Transverse Magnetic Field: Experiment and Theoretical Model

Equilibrium magnetic properties of the mixed state in type II superconductors were studied on high-purity film and single-crystal niobium samples with different Ginzburg-Landau parameters in perpendicular and parallel magnetic fields using dc magnetometry and scanning Hall-probe microscopy. The magnetization curve for samples with unity demagnetizing factor (slabs in perpendicular field) was obtained for the first time. It was found that none of the existing theories is consistent with these new data. To address this problem, a theoretical model is developed and comprehensively validated. The new model describes the mixed state in an averaged limit, i.e., without detailing the samples’ magnetic structure and therefore ignoring the surface current and interactions between the structural units (vortices). At low values of the Ginzburg-Landau parameter, it converts to the model of Peierls and London for the intermediate state in type I superconductors. The model quantitatively describes the magnetization curve for the perpendicular field and provides new insights into the properties of the mixed state, including properties of individual vortices. In particular, it suggests that description of the vortex matter in superconductors of the transverse geometry as a “gas-like” system of non-interacting vortices is more appropriate than the frequently used solid-like scenarios.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Controlled optical properties via chemical composition tuning in molybdenum-incorporated β-Ga 2 O 3 nanocrystalline films

An approach is presented to design refractory-metal incorporated Ga2O3-based materials with controlled structural and optical properties. The molybdenum (Mo)-content in Ga2O3 was varied from 0 to 11 at% in the sputter-deposited Ga-Mo-O films. Molybdenum was found to significantly affect the structure and optical properties. While low Mo-content (≤4 at%) results in the formation of single-phase (β-Ga2O3), higher Mo-content results in amorphization. Chemically-induced band gap variability (Eg~1 eV) coupled with structure-modification indicates the electronic-structure changes in Ga-Mo-O. The linear relationship between chemical-composition and optical properties suggests that tailoring the optical-quality and performance of Ga-Mo-O films is possible by tuning the Mo-content.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Rationalizing the photophysical properties of BODIPY laser dyes via aromaticity and electron-donor-based structural perturbations

The absorption and fluorescence properties of six boron dipyrromethene (BODIPY) laser dyes with simple non-aromatic substituents are rationalized by relating them to observable structural perturbations within the molecules of the dyes. An empirical relationship involving the structure and the optical properties is derived using a combination of single-crystal X-ray diffraction data, quantum chemical calculations and electronic constants: i.e. the tendency of the pyrrole bond lengths towards aromaticity and the UV-vis absorption and fluorescence wavelengths correlating with the electron-donor properties of the substituents. The effect of molecular conformation on the solid-state optical properties of the dyes is also discussed. The findings in this study also demonstrate the usefulness and limitations of using crystal structure data to develop structure-property relationships in this class of optical materials, contributing to the growing effort to design optoelectronic materials with tunable properties via molecular engineering.

absorption↗
DOE OSTI2021

Tuning magnetic and optical properties through strain in epitaxial LaCrO 3 thin films

We report on the effect of epitaxial strain on magnetic and optical properties of perovskite LaCrO 3 (LCO) single crystal thin films. Epitaxial LCO thin films are grown by pulsed laser deposition on proper choice of substrates to impose different strain states. A combined experimental and theoretical approach is used to demonstrate the direct correlation between lattice-strain and functional properties. The magnetization results show that the lattice anisotropy plays a critical role in controlling the magnetic behavior of LCO films. The strain induced tetragonality in the film lattice strongly affects the optical transitions and charge transfer gap in LCO. This study opens possibilities to tailor the functional properties of LCO and related materials by strain engineering in epitaxial growth.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structural properties of Y 2 O 3 –Al 2 O 3 liquids and glasses: An overview

Liquids in the system Y 2 O 3 –Al 2 O 3 have been the subject of considerable study because of the reported occurrence of a first-order density and entropy-driven liquid-liquid phase transition (LLPT) in the supercooled liquid state. The observations have become controversial because of the presence of crystalline material that can be formed simultaneously and that can mask the nucleation and growth of the lower density liquid. The previous work is summarized here along with arguments for and against the different viewpoints. Also two studies have been undertaken to investigate the LLPT in this refractory system with emphasis on determining the structure of unequivocally amorphous materials. These include the in situ high energy X-ray diffraction (HEXRD) of supercooled Y 2 O 3 –Al 2 O 3 liquids and the low frequency vibrational dynamics of recovered glasses. Manybody molecular dynamics simulations are also used to interpret the results of both studies. The HEXRD measurements, combined with aerodynamic levitation and rapid data acquisition techniques, show that for the 20 mol% Y 2 O 3 (i.e. AlY20) liquid there is a shift in the position of the first peak in the diffraction pattern over a narrow temperature range (2100-1800 K) prior to crystallization. Microbeam Raman spectroscopy measurements made on AlY20 glasses clearly show contrasting spectra in the low frequency part of the spectrum for low(LDA) and high-density (HDA) glassy regions. The molecular dynamics simulations identify contrasting coordination environments around oxygen anions for the high- (HDL) and low-density (LDL) liquids. (C) 2014 Elsevier B.V. All rights reserved.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Physical and electrical properties of melt-spun Fe-Si (3–8 wt.%) soft magnetic ribbons

Highlights: • Increasing processing wheel speed during melt spinning refined both the ribbon cross-sectional thickness and grain size. • Mössbauer studies indicated Si content influenced the number of Fe sites and the magnetic field/structural environments. • Vickers hardness and the elastic modulus were observed to increase in response to elevated Si content and wheel speed. • Increasing Si content diluted the magnetization. - Abstract: Fe-Si alloys ranging from 3 to 8 wt% Si were rapidly solidified using melt spinning. Wheel speeds of 30 m/s and 40 m/s were employed to vary cooling rates. Mössbauer spectroscopic studies indicated the Si content significantly influenced the number of Fe sites, relative abundance of various Fe species, and internal magnetic fields/structural environments. Wheel speed altered Fe speciation only in the 3 wt% sample. Scanning electron microscopy confirmed that increasing the wheel speed refined both the ribbon thickness and grain size. Electron backscatter diffraction results suggest tailoring melt spinning process parameters and alloy chemistry may offer the ability to manipulate {001} texture development. Electrical resistivity measurements were observed to increase in response to elevated Si content. Increased hardness was correlated to elevated Si content and wheel speed.

36 MATERIALS SCIENCE↗