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DOE OSTI2023

First-Principles Studies of Tritium Species Dissociability & Diffusivity Across the Interface of Nickel-Plated Zircaloy-4

Zirconium (Zr) and its alloys (Zircaloy-4) are widely used in nuclear reactors due to their low neutron adsorption cross-section and excellent corrosion resistance. In tritium-producing burnable absorber rods (TPBARs), the metal getter tube located between the cladding and the γ-LiAlO 2 pellets is composed of nickel (Ni)-plated Zircaloy-4, which is used to capture tritium ( 3 H) species (mainly 3 H 2 and 3 H 2 O) generated from γ-LiAlO 2 pellets during irradiation. The 3 H-related products transfer to the surface of metal Ni upon adsorption and dissociation to form new 3 H species and diffuse into the Zircaloy-4 getters to form metal hydrides (Zr 3 H x ). Therefore, exploring 3 H species ( 3 H 2 , 3 H 2 O) dissociation on the surface of Ni and diffusion across the interface of Ni-plated Zircaloy-4 getters can provide a better understanding of 3H species formation and transport from pellets into the getters.

36 MATERIALS SCIENCE↗

NASA NTRS1980

The contribution of the diffuse light component to the topographic effect on remotely sensed data

The topographic effect is measured by the difference between the global radiance from inclined surfaces as a function of their orientation relative to the sensor position and light source. The short wave radiant energy incident on a surface is composed of direct sunlight, scattered skylight, and light reflected from surrounding terrain. The latter two components are commonly known as the diffuse component. The contribution of the diffuse light component to the topographic effect was examined and the significance of this diffuse component with respect to two direct radiance models was assessed. Diffuse and global spectral radiances were measured for a series of slopes and aspects of a uniform and surface in the red and photographic infrared parts of the spectrum, using a nadir pointing two channel handheld radiometer. The diffuse light was found to produce a topographic effect which varied from the topographic effect for direct light. The topographic effect caused by diffuse light was found to increase slightly with solar elevation and wavelength for the channels examined. The correlations between data derived from two simple direct radiance simulation models and the field data were not significantly affected when the diffuse component was removed from the radiances. Radiances from a 60 percent reflective surface, assuming no atmospheric path radiance, the diffuse light topographic effect contributed a maximum range of 3 pixel values in simulated LANDSAT data from all aspects with slopes up to 30 degrees.

Justice, C.↗

NASA NTRS2005

Diffuse Attenuation Coefficient of Downwelling Irradiance: An Evaluation of Remote Sensing Methods

The propagation of downwelling irradiance at wavelength lambda from surface to a depth (z) in the ocean is governed by the diffuse attenuation coefficient, K(sup -)(sub d)(lambda). There are two standard methods for the derivation of K(sup -)(sub d)(lambda) in remote sensing, which both are based on empirical relationships involving the blue-to-green ratio of ocean color. Recently, a semianalytical method to derive K(sup -)(sub d)(lambda) from reflectance has also been developed. In this study, using K(sup -)(sub d)(490) and K(sup -)(sub d)(443) as examples, we compare the K(sup -)(sub d)(lambda) values derived from the three methods using data collected in three different regions that cover oceanic and coastal waters, with K(sup -)(sub d)(490) ranging from approximately 0.04 to 4.0 per meter. The derived values are compared with the data calculated from in situ measurements of the vertical profiles of downwelling irradiance. The comparisons show that the two standard methods produced satisfactory estimates of K(sup -)(sub d)(lambda) in oceanic waters where attenuation is relatively low but resulted in significant errors in coastal waters. The newly developed semianalytical method appears to have no such limitation as it performed well for both oceanic and coastal waters. For all data in this study the average of absolute percentage difference between the in situ measured and the semianalytically derived K(sup -)(sub d) is approximately 14% for lambda = 490 nm and approximately 11% for lambda = 443 nm.

Lee, Zhong-Ping↗

NASA NTRS1976

Gas-phase hydrogen permeation through alpha-titanium - Surface film and dimensional effects

The two techniques normally used to determine diffusivity and permeability in metals are considered and a description is presented of experiments which had been conducted to determine the direct effect of oxide and nitride films on the membrane surface as a function of location and thickness. The test specimens used in the experiments has been machined from commercially pure titanium rod. The results of the experiments show that hydrogen transport in alpha-titanium is partially or completely controlled by surface reactions depending upon membrane wall thickness and the composition and thickness of the surface film.

Shah, K. K.↗

DOE OSTI2023

Diffuse sources, clustering, and the excess anisotropy of the radio synchrotron background

ABSTRACT We present the largest low frequency (120 MHz) arcminute resolution image of the radio synchrotron background (RSB) to date, and its corresponding angular power spectrum of anisotropies (APS) with angular scales ranging from 3° to 0.3 arcmin. We show that the RSB around the north celestial pole has a significant excess anisotropy power at all scales over a model of unclustered point sources based on source counts of known source classes. This anisotropy excess, which does not seem attributable to the diffuse Galactic emission, could be linked to the surface brightness excess of the RSB. To better understand the information contained within the measured APS, we model the RSB varying the brightness distribution, size, and angular clustering of potential sources. We show that the observed APS could be produced by a population of faint clustered point sources only if the clustering is extreme and the size of the Gaussian clusters is ≲1 arcmin. We also show that the observed APS could be produced by a population of faint diffuse sources with sizes ≲1 arcmin, and this is supported by features present in our image. Both of these cases would also cause an associated surface brightness excess. These classes of sources are in a parameter space not well probed by even the deepest radio surveys to date.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Distortions in IR Spectra Related to Registration Conditions: II. The Influence of Scattering

We consider distortions of the shapes of absorption bands of strongly scattering samples in the spectra of molecules adsorbed on the surface of dispersed solids. We show that the influence of the scattering on IR spectra of dispersed samples is not reduced merely to a weakening of the intensity of the transmitted light, but, rather, the scattering affects the contour of a spectral band due to changes in the refractive index of the substance in the range of the absorption band. Using carbon dioxide adsorbed on a NaX zeolite as an example, we demonstrate two methods for taking into account the contribution of the scattering to the spectra of surface compounds: the registration of the “diffuse-transmission” spectrum and placing a sample into an immersion liquid, for which liquid oxygen is used. The obtained spectra indicate that, if the zeolite is saturated with the adsorbate, the band of the antisymmetric stretching vibration of CO{sub 2} molecules broadens and reveals a complex structure as a result of the resonant dipole–dipole interaction between adsorbed molecules.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2003

Rapid determination of ions by combined solid-phase extraction--diffuse reflectance spectroscopy

We introduce colorimetric solid-phase extraction (C-SPE) for the rapid determination of selected ions. This new technique links the exhaustive concentration of an analyte by SPE onto a membrane disk surface for quantitative measurement with a hand-held diffuse reflectance spectrometer. The concentration/measurement procedure is complete in approximately 1 min and can be performed almost anywhere. This method has been used to monitor iodine and iodide in spacecraft water in the 0.1-5.0 ppm range and silver(I) in the range of 5.0-1000 microg/l. Applications to the trace analysis of copper(II), nickel(II), iron(III) and chromium(VI) are described. Studies on the mechanism of extraction showed that impregnation of the disk with a surfactant as well as a complexing reagent results in uptake of additional water, which markedly improves the extraction efficiency.

NASA Program Advanced Human Support Technology↗

DOE OSTI2017

Fractal analysis of collision cascades in pulsed-ion-beam-irradiated solids [Collision cascade densities in ion pulsed ion irradiated solids { a fractal approach]

The buildup of radiation damage in ion-irradiated crystals often depends on the spatial distribution of atomic displacements within collision cascades. Although collision cascades have previously been described as fractals, the correlation of their fractal parameters with experimental observations of radiation damage buildup remains elusive. Here, we use a pulsed-ion-beam method to study defect interaction dynamics in 3C-SiC irradiated at 100 °C with ions of different masses. These data, together with results of previous studies of SiC and Si, are analyzed with a model of radiation damage formation which accounts for the fractal nature of collision cascades. Our emphasis is on the extraction of the effective defect diffusion length from pulsed beam measurements. Results show that, for both Si and SiC, collision cascades are mass fractals with fractal dimensions in the range of ~1–2, depending on ion mass, energy, and the depth from the sample surface. Within our fractal model, the effective defect diffusion length is ~10 nm for SiC and ~20 nm for Si, and it decreases with increasing cascade density. These results demonstrate a general method by which the fractal nature of collision cascades can be used to explain experimental observations and predict material’s response to radiation.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Environmental exposure to TiO 2 nanomaterials incorporated in building material

Nanomaterials are increasingly being used to improve the properties and functions of common building materials. A new type of self-cleaning cement incorporating TiO 2 nanomaterials (TiO 2 -NMs) with photocatalytic properties is now marketed. This promising cement might provide air pollution-reducing properties but its environmental impact must be validated. During cement use and aging, an altered surface layer is formed that exhibits increased porosity. The surface layer thickness alteration and porosity increase with the cement degradation rate. The hardened cement paste leaching behavior has been fully documented, but the fate of incorporated TiO 2 -NMs and their state during/after potential release is currently unknown. In this study, photocatalytic cement pastes with increasing initial porosity were leached at a lab-scale to produce a range of degradation rates concerning the altered layer porosity and thickness. No dissolved Ti was released during leaching, only particulate TiO 2 -NM release was detected. The extent of release from this batch test simulating accelerated worst-case scenario was limited and ranged from 18.7 ± 2.1 to 33.5 ± 5.1 mg of Ti/m 2 of cement after 168 h of leaching. TiO 2 -NMs released into neutral aquatic media (simulate pH of surface water) were not associated or coated by cement minerals. The TiO 2 -NM release mechanism is suspected to start from freeing of TiO 2 -NMs in the altered layer pore network due to partial cement paste dissolution followed by diffusion into the bulk pore solution to the surface. The extent of TiO 2 -NM release was not solely related to the cement degradation rate.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2010

Aerogel-Positronium Technology for the Detection of Small Quantities of Organic and/or Toxic Materials

The Ps-aerogel system [Ps is positronium (an electron-positron-hydrogen-like atom)] has been evaluated and optimized as a potential tool for planetary exploration missions. Different configurations of use were assessed, and the results provide a quantitative measure of the expected performance. The aerogel density is first optimized to attain maximum production of Ps that reaches the pores of the aerogel. This has been accomplished, and the optimum aerogel density is .70 mg/cm3. The aerogel is used as a concentrator for target volatile moieties, which accumulate in its open porosity over an extended period of time. For the detection of the accumulated materials, the use of Ps as a probe for the environment at the pore surface, has been proposed. This concept is based on two steps: (1) using aerogel to produce Ps and (2) using the propensity of Ps to interact differently with organic and inorganic matter. The active area of such a detector will comprise aerogel with a certain density, specific surface area, and gas permeability optimized for Ps production and gas diffusion and adsorption. The aerogel is a natural adsorber of organic molecules, which adhere to its internal surface, where their presence is detected by the Ps probe. Initial estimates indicate that, e.g., trace organic molecules in the Martian atmosphere, can be detected at the ppm level, which rivals current methods having significantly higher complexity, volume, mass, and power consumption (e.g. Raman, IR).

Petkov, Mihail P.↗

DOE OSTI2016

Investigation of TiN thin film oxidation depending on the substrate temperature at vacuum break

Due to the reduction of the thickness of the layers used in the advanced technology nodes, there is a growing importance of the surface phenomena in the definition of the general properties of the materials. One of the least controlled and understood phenomenon is the oxidation of metals after deposition, at the vacuum break. In this study, the influence of the sample temperature at vacuum break on the oxidation level of TiN deposited by metalorganic chemical vapor deposition is investigated. TiN resistivity appears to be lower for samples which underwent vacuum break at high temperature. Using X-ray photoelectron spectrometry analysis, this change is correlated to the higher oxidation of the TiN layer. Moreover, angle resolved XPS analysis reveals that higher is the temperature at the vacuum break, higher is the surface oxidation of the sample. This surface oxidation is in turn limiting the diffusion of oxygen in the volume of the layer. Additionally, evolution of TiN layers resistivity was monitored in time and it shows that resistivity increases until a plateau is reached after about 10 days, with the lowest temperature at vacuum break resulting in the highest increase, i.e., the resistivity of the sample released to atmosphere at high temperature increased by a factor 1.7 whereas the resistivity of the sample cooled down under vacuum temperature increased by a factor 2.7.

42 ENGINEERING↗

DOE OSTI2017

Experimental Study of Nucleation for Nb3Sn Diffusion Coatings on Niobium SRF cavities

Nb3Sn has the potential to achieve superior performance both in terms quality factor and accelerating gradient resulting in significant reduction in both initial and operating costs of SRF linacs. Cavity interior surface coatings are obtained by two-step vapor diffusion: nucleation followed by deposition. To gain more understanding of nucleation and its effect on the subsequent coating, we investigated the effect of varying parameters in a typical tin/tin chloride process. We report findings obtained by SEM/EDS, AFM, SAM and other materials characterization approaches.

Pudasaini, Uttar↗

DOE OSTI2016

Experimental Study of Nucleation for Nb3Sn Diffusion Coatings on Niobium SRF cavities

Pudasaini, Uttar↗

DOE OSTI2020

Evidence for a Solid-Electrolyte Inductive Effect in the Superionic Conductor Li 10 Ge 1– x Sn x P 2 S 12

Strategies to enhance ionic conductivities in solid electrolytes typically focus on the effects of modifying their crystal structures or of tuning mobile-ion stoichiometries. A less-explored approach is to modulate the chemical bonding interactions within a material to promote fast lithium-ion diffusion. Recently, the idea of a solid-electrolyte inductive effect has been proposed, whereby changes in bonding within the solid-electrolyte host framework modify the potential energy landscape for the mobile ions, resulting in an enhanced ionic conductivity. Direct evidence for a solid-electrolyte inductive effect, however, is lacking—in part because of the challenge of quantifying changes in local bonding interactions within a solid-electrolyte host framework. Here, we consider the evidence for a solid-electrolyte inductive effect in the archetypal superionic lithium-ion conductor Li 10 Ge 1–x Sn x P 2 S 12 . Substituting Ge for Sn weakens the {Ge,Sn}–S bonding interactions and increases the charge density associated with the S 2– ions. This charge redistribution modifies the Li + substructure causing Li + ions to bind more strongly to the host framework S 2– anions, which in turn modulates the Li + ion potential energy surface, increasing local barriers for Li + ion diffusion. Each of these effects is consistent with the predictions of the solid-electrolyte inductive effect model. Density functional theory calculations predict that this inductive effect occurs even in the absence of changes to the host framework geometry due to Ge → Sn substitution. These results provide direct evidence in support of a measurable solid–electrolyte inductive effect and demonstrate its application as a practical strategy for tuning ionic conductivities in superionic lithium-ion conductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

The microstructure of the surface layer of magnesium laser alloyed with aluminum and silicon

The surface layer under analysis was formed as a result of diffusion bonding of a thin AlSi20 plate to a magnesium substrate followed by laser melting. Depending on the process parameters, the laser beam melted the AlSi20 plate only or the AlSi20 plate and a layer of the magnesium surface adjacent to it. Two types of microstructure of the remelted layer were thus analyzed. If the melting zone was limited to the AlSi20 plate, the microstructure of the surface layer was typical of a rapidly solidified hypereutectic Al–Si alloy. Since, however, the liquid AlSi20 reacted with the magnesium substrate, the following intermetallic phases formed: Al{sub 3}Mg{sub 2}, Mg{sub 17}Al{sub 12} and Mg{sub 2}Si. The microstructure of the modified surface layer of magnesium was examined using optical, scanning electron and transmission electron microscopy. The analysis of the surface properties of the laser modified magnesium revealed that the thin layer has a microstructure of a rapidly solidified Al–Si alloy offering good protection against corrosion. By contrast, the surface layer containing particles of intermetallic phases was more resistant to abrasion but had lower corrosion resistance than the silumin type layer. - Highlights: •A CO{sub 2} laser was used for surface alloying of Mg with AlSi20. •Before alloying, an AlSi20 plate was diffusion bonded with the Mg substrate. •The process parameters affected the alloyed layer microstructure and properties. •With melting limited to AlSi20, the layer had a structure of rapidly solidified AlSi20. •Mg–Al and Mg–Si phases were present when both the substrate and the plate were melted.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Development and Applications of an eReaxFF Force Field for Graphitic Anodes of Lithium-Ion Batteries

Graphene is one of the most promising materials for lithium-ion battery anodes due to its superior electronic conductivity, high surface area for lithium intercalation, fast ionic diffusivity and enhanced specific capacity. A reliable description of many battery processes requires an explicit description of electrochemical interactions involving electrons. A detailed atomistic modeling of electronic conduction and non-zero voltage simulations of graphitic materials require the inclusion of an explicit electronic degree of freedom. To enable large length- and time-scale simulations of electron conduction in graphitic anodes, we developed an eReaxFF force field concept describing graphitic materials with an explicit electron. The newly developed force field, verified against quantum chemistry-based data describing, amongst others, electron affinities and equation of states, reproduces the qualitative behavior of electron conductivity in pristine and imperfect graphitic materials at different applied temperatures and voltages. In addition, excess electron localization near a defect site estimated from eReaxFF simulations agree quite well with the corresponding density functional theory calculations. Here, our eReaxFF simulations show the initiation of lithium-metal-plating driven by electron transfer from the graphene surface to the exposed lithium ions demonstrating the method’s potential for studying lithium-graphene interactions with explicit electrons and explain many unresolved electrode and electrode-electrolyte interface processes.

25 ENERGY STORAGE↗

DOE OSTI2018

MnSb 2 S 4 Monolayer as an Anode Material for Metal-Ion Batteries

Here, we present density functional calculations showing that monolayer MnSb 2 S 4 is promising as an anode material for Li-, Na-, and Mg-ion batteries, and that the adsorption of Zn or Al atoms on the surface of MnSb 2 S 4 monolayer is not energetically favorable. The calculations show electron transfer from Li, Na, or Mg to the empty orbitals of nearby Sb and S atoms. The calculations indicate that an adsorption mechanism is followed by a conversion mechanism during charging, and the storage capacities can reach as high as 879 mA h/g for Li, Na, and Mg. The most favorable diffusion path for Li, Na, and Mg on the surface of MnSb2S4 monolayer is along the b direction; the lowest diffusion barriers for one Li, Na, and Mg are 0.18, 0.10, 0.32 eV, respectively. Good charge–discharge rates can be expected for the MnSb 2 S 4 monolayer when it is used as an electrode for Li-, Na-, and Mg-ion batteries.

25 ENERGY STORAGE↗

DOE OSTI2017

Modelling the evolution of complex conductivity during calcite precipitation on glass beads

When pH and alkalinity increase, calcite frequently precipitates and hence modifies the petrophysical properties of porous media. The complex conductivity method can be used to directly monitor calcite precipitation in porous media because it is sensitive to the evolution of the mineralogy, pore structure and its connectivity. Here, we have developed a mechanistic grain polarization model considering the electrochemical polarization of the Stern and diffuse layers surrounding calcite particles. Our complex conductivity model depends on the surface charge density of the Stern layer and on the electrical potential at the onset of the diffuse layer, which are computed using a basic Stern model of the calcite/water interface. The complex conductivity measurements of Wu et al. on a column packed with glass beads where calcite precipitation occurs are reproduced by our surface complexation and complex conductivity models. The evolution of the size and shape of calcite particles during the calcite precipitation experiment is estimated by our complex conductivity model. At the early stage of the calcite precipitation experiment, modelled particles sizes increase and calcite particles flatten with time because calcite crystals nucleate at the surface of glass beads and grow into larger calcite grains. Finally, at the later stage of the calcite precipitation experiment, modelled sizes and cementation exponents of calcite particles decrease with time because large calcite grains aggregate over multiple glass beads and only small calcite crystals polarize.

58 GEOSCIENCES↗