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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 415 records · Page 23

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NASA NTRS1988

Surface flow visualization in the cryogenic wind tunnel

The prospects are reviewed of a range of possible surface flow visualization methods for application to model testing in the large cryogenic wind tunnel. Desirable features are outlined, including the flow details which should be revealed by the various methods. The risks of model and tunnel contamination are discussed, also the coverage of the model surface to be expected, the advance planning and complexity of model design and tunnel equipment required by the visualization method, and the prospects of generating multiple flow images during one tunnel run. The techniques range from the untried to several on which already there is some experience in the cryogenic environment. Directions for further development are suggested.

Goodyer, M. J.↗

DOE OSTI2022

Selective Hydroxylation of In 2 O 3 as A Route to Site-Selective Atomic Layer Deposition

We report that several atomic layer deposition (ALD) processes are now known that leverage the distinct surface chemistry of two disparate substrates (e.g., metal vs oxide) to realize markedly different ALD nucleation rates in an approach referred to as area-selective ALD. In contrast, few ALD processes have been identified that allow selective reaction at distinct surface sites of a single material surface, in a process that might be called site-selective ALD (SS-ALD). We describe one potential strategy to discriminate among several distinct surface sites on bixbyite In 2 O 3 to achieve site selectivity. Using density functional theory, we predict the discriminant hydration and hydroxylation of In 2 O 3 terrace and step-edge sites that depend strongly on the substrate temperature at low water coverage. Infrared measurement of surface hydroxyls on In 2 O 3 nanoparticles supports the predicted temperature dependence. The in situ examination of MgO ALD nucleation also shows results consistent with the predicted temperature dependence of In 2 O 3 hydroxylation. Together, these findings suggest that a selective hydroxylation approach may be a viable route to SS-ALD on In 2 O 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

Use of particle beams for lunar prospecting

A key issue in choosing the appropriate site for a manned lunar base is the availability of resources, particularly oxygen and hydrogen for the production of water, and ores for the production of fuels and building materials. NASA has proposed two Lunar Scout missions that would orbit the Moon and use, among other instruments, a hard X-ray spectrometer, a neutron spectrometer, and a Ge gamma ray spectrometer to map the lunar surface. This passive instrumentation will have low resolution (tens of kilometers) due to the low signal levels produced by natural radioactivity and the interaction of cosmic rays and the solar wind with the lunar surface. This paper presents the results of a concept definition effort for a neutral particle beam lunar mapper probe. The idea of using particle beam probes to survey asteroids was first proposed by Sagdeev et al., and an ion beam device was fielded on the 1988 Soviet probe to the Mars moon Phobos. During the past five years, significant advances in the technology of neutral particle beams (NPB) have led to a suborbital flight of a neutral hydrogen beam device in the SDIO-sponsored BEAR experiment. An orbital experiment, the Neutral Particle Beam Far Field Optics Experiment (NPB-FOX) is presently in the preliminary design phase. The development of NPB accelerators that are space-operable leads one to consider the utility of these devices for probing the surface of the Moon using gamma ray, X-ray, and optical/UV spectroscopy to locate various elements and compounds. We consider the utility of the NPB-FOX satellite containing a 5-MeV particle beam accelerator as a probe in lunar orbit. Irradiation of the lunar surface by the particle beam will induce secondary and back scattered radiation from the lunar surface to be detected by a sensor that may be co-orbital with or on the particle beam satellite platform, or may be in a separate orbit. The secondary radiation is characteristic of the make-up of the lunar surface. The size of the spot irradiated by the beam is less than 1 km wide along the ground track of the satellite, resulting in the potential for high resolution. The fact that the probe could be placed in polar orbit would result in global coverage of the lunar surface. The orbital particle beam probe could provide the basis for selection of sites for more detailed prospecting by surface rovers.

Toepfer, A. J.↗

NASA NTRS1998

The Effects of Impurities on Protein Crystal Growth and Nucleation: A Preliminary Study

Kubota and Mullin (1995) devised a simple model to account for the effects of impurities on crystal growth of small inorganic and organic molecules in aqueous solutions. Experimentally, the relative step velocity and crystal growth of these molecules asymptotically approach zero or non-zero values with increasing concentrations of impurities. Alternatively, the step velocity and crystal growth can linearly approach zero as the impurity concentration increases. The Kubota-Mullin model assumes that the impurity exhibits Langmuirian adsorption onto the crystal surface. Decreases in step velocities and subsequent growth rates are related to the fractional coverage (theta) of the crystal surface by adsorbed impurities; theta = Kx / (I +Kx), x = mole fraction of impurity in solution. In the presence of impurities, the relative step velocity, V/Vo, and the relative growth rate of a crystal face, G/Go, are proposed to conform to the following equations: V/Vo approx. = G/Go = 1 - (alpha)(theta). The adsorption of impurity is assumed to be rapid and in quasi-equilibrium with the crystal surface sites available. When the value of alpha, an effectiveness factor, is one the growth will asymptotically approach zero with increasing concentrations of impurity. At values less than one, growth approaches a non-zero value asymptotically. When alpha is much greater than one, there will be a linear relationship between impurity concentration and growth rates. Kubota and Mullin expect alpha to decrease with increasing supersaturation and shrinking size of a two dimensional nucleus. It is expected that impurity effects on protein crystal growth will exhibit behavior similar to that of impurities in small molecule growth. A number of proteins were added to purified chicken egg white lysozyme, the effect on crystal nucleation and growth assessed.

Schall, Constance A.↗

NASA NTRS2003

Low Cost Mars Surface Exploration: The Mars Tumbleweed

The "Mars Tumbleweed," a rover concept that would utilize surface winds for mobility, is being examined as a low cost complement to the current Mars exploration efforts. Tumbleweeds carrying microinstruments would be driven across the Martian landscape by wind, searching for areas of scientific interest. These rovers, relatively simple, inexpensive, and deployed in large numbers to maximize coverage of the Martian surface, would provide a broad scouting capability to identify specific sites for exploration by more complex rover and lander missions.

Antol, Jeffrey↗

NASA NTRSDate not supplied

Stereo Camera Simulation for Lunar Surface Photogrammetry

During the rocket-powered landing of a vehicle on a planetary body, the interaction between the rocket plume and the surface material beneath the vehicle plays a significant role in the descent dynamics and the safety of powered descent. However, in-situ data taken to investigate plume-surface interaction has been limited. The upcoming flight and lunar landing of the Intuitive Machines Nova-C will be equipped with the Stereo Cameras for Lunar Plume-Surface Studies (SCALPSS) science package, enabling the direct measurement of plume-induced surface cratering during powered descent. In this work, we present the engineering constraints, design iteration process, and simulation results that drove the design selection for the SCALPSS camera system. The chosen design will provide 3D-imaging coverage of 84 percent of the lunar surface directly under the landed Nova-C, in addition to some coverage of the neighboring surface. SCALPSS will provide a total 3D-imaging coverage area of approximately 13 square meters. With the anticipated Nova-C landing in October of 2021, SCALPSS will provide the first dedicated in-situ measurement of plume-induced surface cratering.

Ryan J. Thompson↗

NASA NTRS2014

The Miniature Radio Frequency Instruments (Mini-RF) Global Observations of Earth's Moon

Radar provides a unique means to analyze the surface and subsurface physical properties of geologic deposits, including their wavelength-scale roughness, the relative depth of the deposits, and some limited compositional information. The NASA Lunar Reconnaissance Orbiter's (LRO) Miniature Radio Frequency (Mini-RF) instrument has enabled these analyses on the Moon at a global scale. Mini-RF has accumulated 67% coverage of the lunar surface in S-band (12.6 cm) radar with a resolution of 30 m/pixel. Here we present new Mini-RF global orthorectified uncontrolled S-band maps of the Moon and use them for analysis of lunar surface physical properties. Reported here are readily apparent global- and regional-scale differences in lunar surface physical properties that suggest three distinct terranes, namely: a (1) Nearside Radar Dark Region; (2) Orientale basin and continuous ejecta; and the (3) Highlands Radar Bright Region. Integrating these observations with new data from LRO's Diviner Radiometer rock abundance maps, as well Clementine and Lunar Prospector derived compositional values show multiple distinct lunar surface terranes and sub-terranes based upon both physical and compositional surface properties. Previous geochemical investigations of the Moon suggested its crust is best divided into three to four basic crustal provinces or terranes (Feldspathic Highlands Terrane (-An and -Outer), Procellarum KREEP Terrane, and South Pole Aitken Terrane) that are distinct from one another. However, integration of these geochemical data sets with new geophysical data sets allows us to refine these terranes. The result shows a more complex view of these same crustal provinces and provides valuable scientific and hazard perspectives for future targeted human and robotic exploration.

Radar observations↗

NASA NTRS2006

A Model-based Interpretation of Low-frequency Changes in the Carbon Cycle during the Last 120,000 years and its Implications for the Reconstruction of Atmospheric (delta) 14-C

A main caveat in the interpretation of observed changes in atmospheric (Delta)C-l4 during the last 50,000 years is the unknown variability of the carbon cycle, which together with changes in the C-14 production rates determines the C-14 dynamics. A plausible scenario explaining glacial/interglacial dynamics seen in atmospheric CO2 and (delta)C-13 was proposed recently (Kohler et al., 2005a). A similar approach that expands its interpretation to the C-14 cycle is an important step toward a deeper understanding of (Delta)C-14 variability. This approach is based on an ocean/atmosphere/biosphere box model of the global carbon cycle (BICYCLE) to reproduce low-frequency changes in atmospheric CO2 as seen in Antarctic ice cores. The model is forced forward in time by various paleoclimatic records derived from ice and sediment cores. The simulation results of our proposed scenario match a compiled CO2 record from various ice cores during the last 120,000 years with high accuracy (r(sup 2) = 0.89). We analyze scenarios with different C-14 production rates, which are either constant or based on Be-10 measured in Greenland ice cores or the recent high-resolution geomagnetic field reconstruction GLOPIS-75 and compare them with the available (Delta)C-14 data covering the last 50,000 years. Our results suggest that during the last glacial cycle in general less than 110%0o f the increased atmospheric (Delta)C-14 is based on variations in the carbon cycle, while the largest part (5/6) of the variations has to be explained by other factors. Glacial atmospheric (Delta)C-14 larger than 700% cannot not be explained within our framework, neither through carbon cycle-based changes nor through variable C-14 production. Superimposed on these general trends might lie positive anomalies in atmospheric (Delta)C-14 of approx. 50% caused by millennial-scale variability of the northern deep water production during Heinrich events and Dansgaard/Oeschger climate fluctuations. According to our model, the dominant processes that increase glacial (Delta)C-14 are a reduced glacial ocean circulation (+ approx.40%0), a restricted glacial gas exchange between the atmosphere and the surface ocean through sea ice coverage (+ approx. 20%), and the enrichment of dissolved inorganic carbon with C-14 in the surface waters through isotopic fractionation during higher glacial marine export production caused by iron fertilization (+ approx.10%).

Koehler, Peter↗

NASA NTRS2018

Simultaneous Two-Way Doppler and Ranging for Multiple Spacecraft at Mars: Flight Radio Tracking System Design and Performance Simulations

Mars exploration requires multiple orbiters and surface infrastructures on Mars. Location determination is essential to support various human and robotic activities on the Mars surface and in orbits. Robust communication coverage is required for data transmission between assets on Mars surface and orbiters in addition to the communication between orbiters and Earth. We proposed a notional Mars Regional Navigation Satellite System (MRNSS) that provides continuous or near-continuous in-situ navigation and timing services for the robotic and human missions in the vicinity of a Mars landing site. For such a system, the Earth’s deep space stations have to perform orbit determination (OD) for the Mars orbiters so that their locations are known to a reasonable degree of accuracy. This provides the surface and orbiting user vehicles the ability to estimate their locations using the orbiter-vehicle range measurements. Two important inputs for accurate OD are 2-way Doppler and ranging measurements derived from the transmitted and received radio signals. We also introduced a new flight-ground collaborative architecture that provides simultaneous Doppler and ranging measurements for multiple spacecraft in the Mars vicinity, using an example of the Mars landing site Utopia Planitia and four Mars orbiters, all communicating with Earth via twoway communications in the X-band frequency range. One key component of this architecture is that each spacecraft uses a smart frequency sweeping algorithm that acquires and tracks the uplink signals with high Doppler and Doppler rate residuals. In this paper, we simulate the Doppler and Doppler rate profiles of the Mars orbiters of the MRNSS and assessed the acquisition and tracking performances.

Divsalar, Dariush↗

DOE OSTI2026

Surface Reconstruction in Hydrated Amphiphilic Block Copolymer Thin Films Probed by Fluid Cell Atomic Force Microscopy

In many thin film materials, nuanced interplays of interfacial energies control the surface morphology and rearrangement. This work evaluates polymer−solvent interactions and solvent-driven surface reconstructions via ex situ and in situ fluid cell Atomic Force Microscopy (fc-AFM) analysis of amphiphilic block copolymer (BCP) thin films upon exposure to deionized (DI) water. We examine the differences in surface morphology, whole-film swelling, and force response in thin films of polystyrene-block-poly(ethylene oxide) (PS-b-PEO) and polystyrene- block-poly[(allyl glycidyl ether)-co-(ethylene oxide)] (PS-b- P[AGE-co-EO]) processed into standing-up cylinder morphologies perpendicular to a silicon substrate (⊥C). Using Amplitude Modulation AFM (AM-AFM) and Amplitude-Phase Distance (APD) force spectroscopy, this work probes the mechanoresponsive nature of the dynamic surface layers of these films, unveiling surface layer stratification and surface chain rearrangement via minimal tip−sample stimulation. To help rationalize the observed reconfigurations, the energetic driving forces were estimated using the harmonic mean approximations of interfacial energies. Given the nonionizable nature of the minority P(AGE-co-EO) block and the energetic driving forces for chain mobility, this work shows how the elimination of unfavorable PS−water interfaces drives chain rearrangement and coverage of the PS surface by chains of the hydrophilic block. This work highlights considerations for increasing the heterogeneity and complexity of BCP thin films via random blocks and how those changes to local interfacial energies may drive larger scale film morphology reconstructions, with broader implications for tuning interface hydrophilicity.

Copolymers↗

NASA NTRS1994

The response of the SSM/I to the marine environment. Part 2: A parameterization of the effect of the sea surface slope distribution on emission and reflection

Based on a geometric optics model and the assumption of an isotropic Gaussian surface slope distribution, the component of ocean surface microwave emissivity variation due to large-scale surface roughness is parameterized for the frequencies and approximate viewing angle of the Special Sensor Microwave/Imager. Independent geophysical variables in the parameterization are the effective (microwave frequency dependent) slope variance and the sea surface temperature. Using the same physical model, the change in the effective zenith angle of reflected sky radiation arising from large-scale roughness is also parameterized. Independent geophysical variables in this parameterization are the effective slope variance and the atmospheric optical depth at the frequency in question. Both of the above model-based parameterizations are intended for use in conjunction with empirical parameterizations relating effective slope variance and foam coverage to near-surface wind speed. These empirical parameterizations are the subject of a separate paper.

Petty, Grant W.↗

NASA NTRS1973

Use of ERTS-1 pictures in coastal oceanography in British Columbia

The ERTS-1 color composite picture of the Vancouver-Victoria region illustrates the value of ERTS data for coastal oceanography. The water of the Fraser River plume which is so clearly visible in the center of the scene has been of interest to oceanographers on the west coast of Canada for a long time as an easily visible tracer of surface water circulation in the strait of Georgia. Maps of the plume at different states of the tide and with different river flow and weather were compiled from oblique aerial photographs in 1950 and used in the siting of sewage and other outfalls in the Vancouver area. More recently high level aerial photomosaics have been used to map the plume area, but the plume can spread over distances of 30 to 40 miles and many photographs, with the uneven illumination inherent in wide angle coverage, are needed for the mosaic. The ERTS satellite gives the first complete view of the plume area. Electronic enhancement of the images shows that the satellite's narrow angle coverage allows very weak surface turbidity features to be made visible to give information on surface currents over a wide area.

Gower, J. F. R.↗

DOE OSTI2020

Nature of Reactive Hydrogen for Ammonia Synthesis over a Ru/C12A7 Electride Catalyst

Recently, there have been renewed interests in exploring new catalysts for ammonia synthesis under mild conditions. Electride-based catalysts are among the emerging ones. Ruthenium particles supported on an electride composed of a mixture of calcium and aluminum oxides (C12A7) have attracted great attention for ammonia synthesis due to their facile ability in activating N2 under ambient pressure. However, the exact nature of the reactive hydrogen species and the role of electride support still remain elusive for this catalytic system. Here, we report for the first time that the surface-adsorbed hydrogen, rather than the hydride encaged in the C12A7 electride, plays a major role in ammonia synthesis over the Ru/C12A7 electride catalyst with the aid of in situ neutron scattering techniques. Combining in situ neutron diffraction, inelastic neutron spectroscopy, density functional theory (DFT) calculation, and temperature-programmed reactions, the results provide direct evidence for not only the presence of encaged hydrides during ammonia synthesis but also the strong thermal and chemical stability of the hydride species in the Ru/C12A7 electride. Steady state isotopic transient kinetic analysis (SSITKA) of ammonia synthesis showed that the coverage of reactive intermediates increased significantly when the Ru particles were promoted by the electride form (coverage up to 84%) of the C12A7 support rather than the oxide form (coverage up to 15%). Such a drastic change in the intermediate coverage on the Ru surface is attributed to the positive role of electride support where the H2 poisoning effect is absent during ammonia synthesis over Ru. The finding of this work has significant implications for understanding catalysis by electride-based materials for ammonia synthesis and hydrogenation reactions in general.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1972

Apollo 15 orbital science summary.

In this paper, summary results of the Apollo 15 orbital science payload are given, and some quick-look results of Apollo 16 are discussed. Geochemical instruments, consisting of gamma-ray, X-ray, and alpha particle spectrometers, have provided a chemical map of the lunar surface flown over by Apollo 15. The Laser Altimeter and frontside gravity data have shown some unexpected results with regard to the lunar shape, and provided new basis for understanding lunar mascons. A magnetometer, aboard the small subsatellite, has located magnetic anomalies principally on the lunar farside, and has shown that the small lunar magnetic field is smoother on the frontside than on the back. The mass spectrometer, in orbit aboard the Command and Service Modules, has measured unexpectedly large populations of molecules at orbital altitude (110 km), mostly due to spacecraft contamination. Two major camera systems have provided the first systematic metric quality photography and concurrent high resolution stereo coverage of the lunar surface.

Esenwein, G. F.↗

NASA NTRS2016

Aerocapture Design Study for a Titan Polar Orbiter

In 2014 a team at NASA Goddard Space Flight Center (GSFC) studied the feasibility of using active aerocapture to reduce the chemical Delta V requirements for inserting a small scientific satellite into Titan polar orbit. The scientific goals of the mission would be multi-spectral imaging and active radar mapping of Titan's surface and subsurface. The study objectives were to: (i) identify and select from launch window opportunities and refine the trajectory to Titan; (ii) study the aerocapture flight path and refine the entry corridor; (iii) design a carrier spacecraft and systems architecture; (iv) develop a scientific and engineering plan for the orbital portion of the mission. Study results include: (i) a launch in October 2021 on an Atlas V vehicle, using gravity assists from Earth and Venus to arrive at Titan in January 2031; (ii) initial aerocapture via an 8-km wide entry corridor to reach an initial 350X6000 km orbit, followed by aerobraking to reach a 350X1500 km orbit, and a periapse raise maneuver to reach a final 1500 km circular orbit; (iii) a three-part spacecraft system consisting of a cruise stage, radiator module, and orbiter inside a heat shield; (iv) a 22-month mission including station keeping to prevent orbital decay due to Saturn perturbations, with 240 Gb of compressed data returned. High-level issues identified include: (i) downlink capability - realistic downlink rates preclude the desired multi-spectral, global coverage of Titan's surface; (ii) power - demise of the NASA ASRG (Advanced Stirling Radioisotope Generator) program, and limited availability at present of MMRTGs (Multi-Mission Radioisotope Generators) needed for competed outer planet missions; (iii) thermal - external radiators must be carried to remove 4 kW of waste heat from MMRTGs inside the aeroshell, requiring heat pipes that pass through the aeroshell lid, compromising shielding ability; (iv) optical navigation to reach the entry corridor; (v) the NASA requirement of continuous critical event coverage for the orbiter, especially during the peak heating of the aerocapture when the radio link will be broken. In conclusion, although Titan aerocapture allows for considerable savings in propellant mass, this comes at a cost of increased mission complexity. Further architecture study and refinement is required to reduce high-level mission risks and to elucidate the optimum architecture.

Nixon, Conor A.↗

NASA NTRS2015

Long-Term Changes/Trends in Surface Temperature and Precipitation During the Satellite Era (1979-2012)

During the post-1979 period in which the satellite-based precipitation measurements with global coverage are available, global mean surface temperature rapidly increased up to late 1990s, followed by a period of temperature hiatus after about 19981999. Comparing observed surface temperature trends against the simulated ones by the CMIP5 historical experiments especially in the zonal mean context suggests that although the anthropogenic greenhouse-gases (GHG) forcing has played a major role, in addition to the anthropogenic aerosols and various natural forcings, the effects from decadal-to-interdecadal scale internal modes specifically the Pacific Decadal Oscillation(PDO) are also very strong. Evident temperature changes associated with the PDOs phase shift are seen in the Pacific basin, with decadal-scale cooling in the tropical central-eastern Pacific and most of the east basin and concurrent warming in the subtropics of both hemispheres,even though the PDOs net effect on global mean temperature is relatively weak. The Atlantic Multidecadal Oscillation(AMO) also changed its phase in the mid-1990s, and hence its possible impact is estimated and assessed as well.However, comparisons with CMIP5 simulations suggest that the AMO may have not contributed as significantly as the PDO in terms of the changes trends in global surface temperature, even though the data analysis technique used here suggests otherwise. Long-term precipitation changes or trends during the post-1979 period are further shown to have been modulated by the two major factors:anthropogenic GHG and PDO, in addition to the relatively weak effects from aerosols and natural forcings. The spatial patterns of observed precipitation trends in the Pacific,including reductions in the tropical central-eastern Pacific and increases in the tropical western Pacific and along the South Pacific Convergence Zone, manifest the PDOs contributions.Removing the PDO effect from the total precipitation trends makes the spatial structures of precipitation trends more similar to those simulated by CMIP5 historical full forcing experiments particularly in the context of zonal-mean results. This also confirms that in spite of the PDO effect specifically on regional scales, the anthropogenic GHG signals are still discernible in observed precipitation during the time period. Following the increase of GHG, precipitation tends to increase roughly along the climatological ITCZ and decrease south of the equator and in the subtropics of both hemispheres.

GPCP↗

DOE OSTI2024

Exploiting Saturation Regimes and Surface Effects to Tune Composite Design: Single Platelet Nanocomposites of Peptoid Nanosheets and CaCO 3

Mineral-polymer composites found in nature exhibit exceptional structural properties essential to their function, and transferring these attributes to the synthetic design of functional materials holds promise across various sectors. Biomimetic fabrication of nanocomposites introduces new pathways for advanced material design and explores biomineralization strategies. This study presents a novel approach for producing single platelet nanocomposites composed of CaCO 3 and biomimetic peptoid (N-substituted glycines) polymers, akin to the bricks found in the brick-and-mortar structure of nacre, the inner layer of certain mollusc shells. The significant aspect of the proposed strategy is the use of organic peptoid nanosheets as the scaffolds for brick formation, along with their controlled mineralization in solution. Here, we employ the B28 peptoid nanosheet as a scaffold, which readily forms free-floating zwitterionic bilayers in aqueous solution. The peptoid nanosheets were mineralized under consistent initial conditions (σ calcite = 1.2, pH 9.00), with variations in mixing conditions and supersaturation profiles over time aimed at controlling the final product. Nanosheets were mineralized in both feedback control experiments, where supersaturation was continuously replenished by titrant addition and in batch experiments without a feedback loop. Complete coverage of the nanosheet surface by amorphous calcium carbonate was achieved under specific conditions with feedback control mineralization, whereas vaterite was the primary CaCO 3 phase observed after batch experiments. Thermodynamic calculations suggest that time-dependent supersaturation profiles as well as the spatial distribution of supersaturation are effective controls for tuning the mineralization extent and product. We anticipate that the control strategies outlined in this work can serve as a foundation for the advanced and scalable fabrication of nanocomposites as building blocks for nacre-mimetic and functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Energetics of silicon in the bulk and near surfaces of tungsten: a first-principles study

Abstract Siliconization of the tokamak walls is a candidate method to improve plasma confinement in fusion tokamaks containing tungsten plasma facing components (W PFCs). To understand the interactions of silicon (Si) with W, the Si behavior in bulk W, and near three low-index W surfaces ((100), (110) and (111)) has been investigated using first-principles density functional theory. In bulk W, Si interstitial atoms have a low solution ability and high mobility, and Si atoms can be strongly trapped by W vacancies. The interaction between two Si adatoms is responsible for the stability of adatom superstructures on W surfaces, consistent with previous experimental observation (Tsong and Casanova 1981 Phys. Rev. Lett. 47 113). Although the coverage dependence of Si adsorption and diffusion energetics on surfaces is related to surface orientation, the W(110) surface has lower Si adsorption affinity and higher Si diffusivity than either the W(111) or W(100) surfaces. The most stable Si adatom superstructure on W surfaces is: square c(2 × 2) pattern on W(100) covered with 0.5 ML Si; rectangular c(4 × 2) pattern on W(110) with 0.25 ML Si; and rhombus p(1 × 1) pattern on W(111) with 1 ML Si. The coverage dependence of Si mobility on/toward W surfaces is generally related to the stability of the Si superstructures as a function of coverage on each surface. Interestingly, Si adatoms prefer to transport below the surface and into W subsurface by an exchange mechanism with W atoms, indicating the likelihood of epitaxial growth of W silicide layers on W surfaces during the operation of W PFCs.

Yang, L. (ORCID:0000000322166071)↗