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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 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Influence of hydride precipitation on the corrosion kinetics of Zircaloy-4: effect of the nano-structure and grain boundary properties of the zirconium oxide layer on oxygen diffusion flux - 2016-0073

Hydride precipitation at the oxide-metal interface is frequently proposed as causing the corrosion acceleration of Zircaloy-4 at high burnup in pressurized water reactors (PWRs). In order to identify the local mechanisms possibly involved, we studied the nano-structure of oxides formed on massive zirconium hydrides and reference Zircaloy-4 with an innovative grain mapping technique with the use of transmission electron microscopy (TEM). In autoclave PWR-conditions, the presence of a precipitated hydride phase, previously formed by a cathodic charging technique at the surface of Zircaloy-4, clearly increased the corrosion rate, and a higher oxygen diffusion flux along oxide grain boundaries is observed compared with the reference Zircaloy-4. The texture, grain size, and adjacent grain misorientation in the oxide layer were studied in detail along the direction of the oxide growth using an automated crystal orientation mapping technique associated with TEM for both pre-hydrided and reference Zircaloy-4 samples. The texture in the growth direction is similar on pre-hydrided and reference samples, but the grain-to-grain mis-orientations showed differences. Indeed, on the pre-hydrided sample, the misorientation of 90 deg. C with respect to the [001] monoclinic axis is less probable than in the reference oxide, and more mis-orientations of 50-70 deg. C and 120-150 deg. C, corresponding to larger mismatches between neighboring grain boundaries, are observed. A smaller average diameter of the columnar monoclinic grains is also clearly revealed for the oxide grown on the pre-hydrided sample that leads to a larger number of diffusion paths for oxidizing species. These results are discussed and used for simulating oxygen diffusion flux through the polycrystalline microstructure of the oxide layer as a function of the grain size. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2025

Extending the capillary wave model to include the effect of bending rigidity: X-ray reflectivity and diffuse scattering

The surface roughness of a thin film at a liquid interface exhibits contributions of thermally excited fluctuations. This thermal roughness depends on temperature (𝑇), surface tension (𝛾), and elastic material properties, specifically the bending modulus (𝜅) of the film. A nonzero 𝜅 suppresses the thermal roughness at small length scales compared to an interface with zero 𝜅, as expressed by the power spectral density of the thermal roughness. The description of the x-ray scattering of the standard capillary wave model (CWM), which is valid for zero 𝜅, is extended to include the effect of 𝜅. The extended CWM (eCWM) provides a single analytical form for both the specular x-ray reflectivity (XRR) and the diffuse scattering around the specular reflection, and recovers the expression of the CWM at its zero 𝜅 limit. This theoretical approach enables the use of single-shot grazing incidence x-ray off-specular scattering (GIXOS) measurements for characterizing the structure of thin films on a liquid surface. The eCWM analysis approach decouples the thermal roughness factor from the surface scattering signal, providing direct access to the intrinsic surface-normal structure of the film and its bending modulus. Moreover, the eCWM facilitates the calculation of reflectivity at any desired resolution (pseudo-XRR approach). The transformation into pseudo-XRR provides the benefit of using widely available XRR software to perform GIXOS analysis. The extended range of the vertical scattering vector (𝑄 𝑧 ) available with the GIXOS pseudo-XRR approach allows for a higher spatial resolution than with conventional XRR. Experimental results are presented for various lipid systems, showing strong agreement between conventional specular XRR and pseudo-XRR methods. This agreement validates the proposed approach and highlights its utility for analyzing soft, thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2016

SU-F-T-518: Development and Characterization of a Gated Treatment System Implemented with An In-House Optical Tracking System and the Elekta Response Interface

Purpose: To report the development and characterization of the first in-house gating system implemented with an optical tracking system (OTS) and the Elekta Response™ interface. Methods: The Response™ connects a patient tracking system with a linac, enabling the tracking system to control radiation delivery. The developed system uses an in-house OTS to monitor patient breathing. The OTS consists of two infrared-based cameras, tracking markers affixed on patient. It achieves gated or breath-held (BH) treatment by calling beam ON/OFF functions in the Response™ dynamic-link library (DLL). A 4D motion phantom was used to evaluate its dosimetric and time delay characteristics. Two FF- and two FFF-IMRT beams were delivered in non-gated, BH and gated mode. The sinusoidal gating signal had a 6 sec period and 15 mm amplitude. The duty cycle included 10%, 20%, 30% and 50%. The BH signal was adapted from the sinusoidal wave by inserting 15 sec BHs. Each delivery was measured with a 2D diode array (MapCHECK™) and compared with the non-gated delivery using gamma analysis (3%). The beam ON/OFF time was captured using the service graphing utility of the linac. Results: The gated treatments were successfully delivered except the 10% duty cycle. The BH delivery had perfect agreement (100%) with non-gated delivery; the agreement of gated delivery decreased from 99% to 88% as duty cycle reduced from 50% to 20%. The beam on/off delay was on average 0.25/0.06 sec. The delivery time for the 50%, 30% and 20% duty cycle increased by 29%, 71% and 139%, respectively. No dosimetric or time delay difference was noticed between FF- and FFF-IMRT beams. Conclusion: The in-house gating system was successfully developed with dosimetric and time delay characteristics in line with published results for commercial systems. It will be an important platform for further research and clinical development of gated treatment.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Modification of the structural and magnetic properties of granular FePt films by seed layer conditioning

The steadily increasing amount of digital information necessitates the availability of reliable high capacity magnetic data storage. Here, future hard disk drives with extended areal storage densities beyond 1.0 Tb/in{sup 2} are envisioned by using high anisotropy granular and chemically L1{sub 0}-ordered FePt (002) perpendicular media within a heat-assisted magnetic recording scheme. Perpendicular texturing of the [001] easy axes of the individual grains can be achieved by using MgO seed layers. It is therefore investigated, if and how an Ar{sup +} ion irradiation of the MgO seed layer prior to the deposition of the magnetic material influences the MgO surface properties and hereby the FePt [001] texture. Structural investigations reveal a flattening of the seed layer surface accompanied by a change in the morphology of the FePt grains. Moreover, the fraction of small second layer particles and the degree of coalescence of the primarily deposited FePt grains strongly increases. As for the magnetic performance, this results in a reduced coercivity along the magnetic easy axis (out of plane) and in enhanced hard axis (in-plane) remanence values. The irradiation induced changes in the magnetic properties of the granular FePt-C films are traced back to the accordingly modified atomic structure of the FePt-MgO interface region.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A database of battery materials auto-generated using ChemDataExtractor

A database of battery materials is presented which comprises a total of 292,313 data records, with 214,617 unique chemical-property data relations between 17,354 unique chemicals and up to five material properties: capacity, voltage, conductivity, Coulombic efficiency and energy. 117,403 data are multivariate on a property where it is the dependent variable in part of a data series. The database was auto-generated by mining text from 229,061 academic papers using the chemistry-aware natural language processing toolkit, ChemDataExtractor version 1.5, which was modified for the specific domain of batteries. The collected data can be used as a representative overview of battery material information that is contained within text of scientific papers. Public availability of these data will also enable battery materials design and prediction via data-science methods. To the best of our knowledge, this is the first auto-generated database of battery materials extracted from a relatively large number of scientific papers. We also provide a Graphical User Interface (GUI) to aid the use of this database.

25 ENERGY STORAGE↗
DOE OSTI2010

Magnetic properties of granular CoCrPt:SiO{sub 2} films as tailored by Co{sup +} irradiation

We report on an approach to tailor the magnetic exchange in a conventional granular CoCrPt:SiO{sub 2} recording medium by irradiation with Co{sup +} ions. Irradiation at low fluences enhances the intergranular exchange resulting in a narrowing of the switching field distribution (SFD). The modification of magnetic exchange coupling was evidenced by measuring the angular dependence of the switching field and is supported by an increase in the magnetic domain size. Further, micromagnetic simulations of a granular magnetic medium confirm the correlation between intergranular exchange and SFD. At high fluences, however, the irradiation damages lead to the degradation of the magnetic layer as magnetic anisotropy and saturation magnetization decrease. Ion irradiation simulations suggest that this is caused by strong intermixing at the grain and layer interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Formation of intermetallic structures at the interface of steel-to-aluminium explosive welds

Highlights: • The interface of Fe-Al explosive welds was characterised by SEM/EDS and EBSD. • The intermetallics formed at the weld interface are rich in Al (Fe{sub 4}Al{sub 13}, Fe{sub 2}Al{sub 5}). • The presence of intermetallic phases on the interface deeply affects the weldability. • Al-rich intermetallics increase the solidification time of the weld interface. - Abstract: The formation of intermetallic structures at the interface of carbon steel to 6082 aluminium alloy explosive welds and their influence on the weldability of these two materials were studied. The morphology, the microstructure, the chemical and phase compositions of the welds were characterised by several types of microscopy techniques. The interface characterisation proved that explosive mixtures with a lower detonation velocity were revealed as being more suitable for achieving consistent welds since jet entrapment was prevented and continuous molten layers were not formed at the weld interface. It was also found that the physical properties of the intermetallic phases generated at the weld interface have a strong influence on the weldability of steel-to-aluminium explosive welds. Specifically, it was shown that the formation of aluminium-rich intermetallic phases at the weld interface increases the solidification time of the interfacial molten material, decreasing the weldability of these two materials. The formation of these intermetallic compounds should be avoided by reducing the interaction between the flyer and the baseplate as well as by avoiding excessive molten layers.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Edge-Enhanced Oxygen Evolution Reactivity at Ultrathin, Au-Supported Fe 2 O 3 Electrocatalysts

Transition metal oxides have gained attention as promising oxygen evolution reaction (OER) electrocatalysts in alkaline electrolytes, but heterogeneities in typical catalyst samples often obscure key structure–property relationships that are essential for developing higher performance materials. Here, we have combined ultrahigh vacuum surface science techniques, electrochemical measurements, and density functional theory (DFT) to quantify structure-dependent OER activity in a series of well-defined electrocatalysts. We describe a direct correlation between the population of Fe edge-site atoms and the OER activity of ultrathin Fe 2 O 3 nanostructures (~0.5 nm apparent height) grown on Au(111) substrates. Hydroxylated Fe atoms residing at edge-sites along the catalyst/support interface were spectroscopically identified as key reaction centers, and these Fe edge-site atoms were estimated to produce OER turnover frequencies approximately 150 times higher than that of Fe atoms on the catalyst surface at an applied potential of 1.8 V vs the reversible hydrogen electrode. Impressively, ultrathin Fe 2 O 3 /Au nanostructures with a high density of catalytically active Fe edge-site atoms outperformed an ultrathin IrOx/Au catalyst at moderate overpotentials. DFT calculations revealed more favorable OER at edge sites along the Fe 2 O 3 /Au interface, with lower predicted overpotentials due to beneficial modification of intermediate binding. Our results demonstrate how a combination of surface science, electrochemistry, and computational modeling can be used to identify key structure–property relationships in a well-defined electrocatalytic system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Role of different compatibilizing approaches on the microstructure and mechanical properties of polypropylene/talc composites

Since in a highly filled polymer, a major problem arises from non-uniformity of properties due to the poor dispersion of filler, the application of coupling agents have been directed to overcome this problem and also to enhance the mechanical performance of the composites by improving the adhesion at the interface. In this study, a comparison between two major coupling approaches is conducted: 1) Using PPgMA as a kind of compatibilizer which changes the nature of the matrix, 2) Using titanate coupling agent which takes action at the interface and reacts with hydroxyl groups at the inorganic filler surface, resulting in the formation of monomolecular layer on the inorganic surface to increase compatibility of filler/matrix interface. The comparison is made based on the mechanical properties of the composites by means of elastic modulus, yield stress, impact strength and percentage of strain-to-fracture and evaluation of their effects on both the dispersion and adhesion of talc plates in the matrix through the microscopy. Transmission optical microscopy (TOM) and scanning electron microscopy (SEM) are used to observe the deformation micromechanism and the fracture surface of the composites, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hydrogen activation by rhodium under the cover of a copper oxide thin film

Here, the activation of reactants by catalytically active metal sites at metal-oxide interfaces is important for understanding the effect of metal-support interactions on nanoparticle catalysts and for tuning activity and selectivity. Using a combined experimental and theoretical approach, we studied the activation of H 2 and the effect of CO poisoning on isolated Rh atoms completely or partially covered by a copper oxide (Cu 2 O) thin film. Temperature-programmed desorption (TPD) experiments conducted in ultra-high vacuum (UHV) show that neither a partially nor a fully oxidized Cu 2 O layer grown on a Rh/Cu(111) single-atom alloy can activate hydrogen in UHV. However, in situ ambient pressure X-ray photoelectron spectroscopy (AP-XPS) experiments performed at elevated H 2 pressures reveal that Rh significantly accelerates the reduction of these Cu 2 O thin films by hydrogen. Remarkably, the fastest reduction rate is observed for the fully oxidized sample with all Rh sites covered by Cu 2 O. Both TPD and AP-XPS data demonstrate that these covered Rh sites are inaccessible to CO, indicating that Rh under Cu 2 O is active for H 2 dissociation but cannot be poisoned by CO. In contrast, an incomplete oxide film leaves some of the Rh sites exposed and accessible to CO, and hence prone to CO poisoning. Density functional theory calculations demonstrate that unlike many reactions in which hydrogen activation is rate limiting, the rate-determining step in the dissociation of H 2 on thin-film Cu 2 O with Rh underneath is the adsorption of H 2 on the buried Rh site, and once adsorbed, the dissociation of H 2 is barrierless. These calculations also explain why H 2 can only be activated at higher pressures. Together, these results highlight how different the reactivity of atomically dispersed Rh in Cu can be depending on its accessibility through the oxide layer, providing a way to engineer Rh sites that are active for hydrogen activation but resilient to CO poisoning.

36 MATERIALS SCIENCE↗
DOE OSTI2012

DayRec: An Interface for Exploring United States Record-Maximum/Minimum Daily Temperatures

Like politics, you might say that all climate is local. As researchers seek to help the public better understand climate and climate change, a sensible approach would include helping people know more about changes in their own backyards. High and low temperatures are something that all of us pay attention to each day; when they are extreme (flirting with or setting records) they generate tremendous interest, largely because of the potential for significant impacts on human health, the environment, and built infrastructure. Changes through time in record high and low temperatures (extremes) are also an important manifestation of climate change (Sect. 3.8 in Trenberth et al. 2007; Peterson et al. 2008; Peterson et al. 2012). Meehl et al. (2009) found that currently, about twice as many high temperature records are being set as low temperature records over the conterminous U.S. (lower 48 states) as a whole. As the climate warms further, this ratio is expected to multiply, mainly because when the whole temperature distribution for a location or region shifts, it changes the "tails" of the distribution (in the case of warming this means fewer extreme cold temperatures and more extreme hot temperatures; see Page 2, Figure ES.1 of Karl et al. 2008). The Meehl et al. (2009) findings were covered pretty well by the online media, but, as is the case for all types of scientifc studies, it's safe to say that most of the public are not aware of these basic findings, and they would benefit from additional ways to get climate extremes information for their own areas and assess it. One such way is the National Climatic Data Center's (NCDC) U.S. Records Look-Up page. But how do most people typically hear about their area's high and low temperature records? Likely via the evening news, when their local on-air meteorologist notes the high/low for the day at a nearby airport then gives the years when the all-time high and low for the date were set (perhaps not at that same airport). The year of the record is an interesting bit of information on its own but it doesn't do much to place things in context. What about the local history of record temperatures and how things may be changing? Here we present a daily temperature records data product that we hope will serve the scientist and non-scientist alike in exploring and analyzing high and low temperature records and trends at hundreds of locations across the U.S. For access to the data files, click this link to the CDIAC data transition website: http://cdiac.ess-dive.lbl.gov/climate/temp/us_recordtemps/dayrec.html

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Plasmon-enhanced photocurrent of Ge-doped InGaO thin film transistors using silver nanoparticles

Germanium-doped indium-gallium oxide (GIGO) thin film transistors (TFTs) decorated with silver (Ag) nanoparticles (NPs) were prepared to study the plasmon effect. GIGO films of various thicknesses were deposited on SiO{sub 2}/Si substrates, and Ag NPs (∼25 nm in diameter) were formed using a thermal evaporator and a postannealing process. The Ag NPs effectively absorbed light in the wavelength range of 500 and 600 nm, which corresponds to the plasmonic effect. Due to the plasmon resonance of Ag NPs, a significantly enhanced photocurrent was observed on the devices. The current increased by 348% with exposure to light when the Ag NPs were formed at the interface between the 10-nm-thick GIGO film and SiO{sub 2} substrate. The increased photocurrent revealed the presence of strong coupling between the localized plasmon and electrical carrier of the devices. The results show that the photocurrent of GIGO TFTs can be greatly enhanced when the plasmonic Ag NPs are located in the channel region of the devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effects of Nb and Ta additions on the strength and coarsening resistance of precipitation-strengthened Al-Zr-Sc-Er-Si alloys

Highlights: • Nb and Ta micro-additions are made to a dilute Al-Er-Sc-Zr-Si alloys. • Zr-enriched primary L1{sub 2} precipitates form on solidification. • Secondary L1{sub 2} precipitates form on aging, and show improved coarsening resistance. • Nb and Ta are enriched at the secondary nanoprecipitate/matrix interface. • Micro-additions of Nb and Ta have similar effects as V, previously studied. - Abstract: A dilute Al-0.07Zr-0.02Sc-0.005Er-0.06Si (at.%) alloy was microalloyed with 0.08 at.% Nb or Ta. Atom-probe tomography reveals that, upon aging, Nb and Ta partition to the coherent L1{sub 2}-Al{sub 3}(Zr,Sc,Er) nanoprecipitates (with average concentrations of 0.2 and 0.08 at.%, respectively), with both segregating at the matrix/nanoprecipitate heterophase interface. This is consistent with the Nb- and Ta-modified alloys exhibiting, as compared to the unmodified alloy: (i) higher peak microhardness, from a higher nanoprecipitate volume fraction and/or lattice parameter mismatch; and (ii) improved aging resistance, from slower nanoprecipitate coarsening due to the small diffusivities of niobium and tantalum in aluminum. Analogous results were previously reported for a V-modified alloy.

36 MATERIALS SCIENCE↗