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At least 235 records · Page 13

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NASA NTRS1982

Irradiation effects in rapidly and conventionally solidified alloys. Phase stability in rapidly solidified N i-Nb under Ni ion irradiation

Two alloy compositions in the Ni-Nb system (Ni60Nb40 and Ni85Nb15) were produced by rapidly quenching from the melt with the piston anvil technique. The Ni60Nb40 was transformed to a metastable, partially crystalline state by heat treatment in a differential scanning calorimeter. The Ni85Nb15 was fully crystalline, with the majority of the grains composed of collections of primary dendrite arms. Both compositions were irradiated with 4 MeV Ni++ ions. The irradiation induced microstructures were examined by transmission electron microscopy and compared with thermally aged samples. The thermal evolution was arrested by ion irradiation in the temperature range studied, by inhibiting the nucleation of the NiNb phase. No irradiation induced voids were observed. It is found that the ion irradiation drives the microstructure along a different path than thermal evolution.

Source record↗

NASA NTRS2010

Optical Properties of Astronomical Silicates with Infrared Techniques (OPASI-T)

Astronomical dust is observed in a variety of astrophysical environments and plays an important role in radiative processes and chemical evolution in the galaxy. Depending upon the environment, dust can be either carbon-rich or oxygen-rich (silicate grains). Both astronomical observations and ground-based data show that the optical properties of silicates can change dramatically with the crystallinity of the material, and recent laboratory research provides evidence that the optical properties of silicate dust vary as a function of temperature as well. Therefore, correct interpretation of a vast array of astronomical data relies on the understanding of the properties of silicate dust as functions of wavelength, temperature, and crystallinity. The OPASI-T (Optical Properties of Astronomical Silicates with Infrared Techniques) project addresses the need for high quality optical characterization of metal-enriched silicate condensates using a variety of techniques. A combination of both new and established experiments are used to measure the extinction, reflection, and emission properties of amorphous silicates across the infrared (near infrared to millimeter wavelengths), providing a comprehensive data set characterizing the optical parameters of dust samples. We present room temperature measurements and the experimental apparatus to be used to investigate and characterize additional metal-silicate materials.

Rinehart, Stephen↗

NASA NTRS2012

Ground-Based Centimeter, Millimeter, and Submillimeter Observations of Recent Comets

Comets provide important clues to the physical and chemical processes that occurred during the formation and early evolution of the Solar System, and could also have been important for initiating prebiotic chemistry on the early Earth [I]. Comets are comprised of molecular ices, that may be pristine interstellar remnants of Solar System formation, along with high-temperature crystalline silicate dust that is indicative of a more thermally varied history in the protosolar nebula [2]. Comparing abundances of cometary parent volatiles, and isotopic fractionation ratios, to those found in the interstellar medium, in disks around young stars, and between cometary families, is vital to understanding planetary system formation and the processing history experienced by organic matter in the so-called interstellar-comet connection [3]. In the classical picture, the long-period comets probably formed in the nebular disk across the giant planet formation region (5-40 AU) with the majority of them originating from the Uranus-Neptune region. They were subsequently scattered out to the Oort Cloud (OC) by Jupiter. The short-period comets (also known as ecliptic or Jupiter Family Comets - JFC) reside mainly in the Edgeworth-Kuiper belt where they were formed. Given the gradient in physical conditions expected across this region of the nebula, chemical diversity in this comet population is to be expected [4,5]. We have conducted observations of comets I 03P/Hartley 2 (JFC) and C/2009 PI (Garradd) (OC), at primarily millimeter and submillimeter wavelengths, to determine important cosmogonic quantities, such as the ortho:para ratio and isotope ratios, as well as probe the origin of cometary organics and if they vary between the two dynamic reservoirs.

Milam, S. N.↗

DOE OSTI2025

Efficient BiVO 4 /CoFeO x H y photoanodes using controlled annealing and conformal linear-sweep electrocatalyst photodeposition

Although monoclinic bismuth vanadate (BiVO 4 ) is a promising photoanode for solar water splitting, its practical use is hindered by imperfect photocurrent generation/collection, low photovoltage compared to the bandgap, and corrosion side reactions that limit durability. Here, we introduce a controlled-annealing sol–gel process for BiVO 4 thin-film photoanodes along with an optimized linear-sweep-voltammetry photodeposition of CoFeO x H y cocatalysts. The resulting BiVO 4 films annealed at 550 °C exhibited a photocurrent density of 4.1 mA/cm 2 at 1.23 V RHE under 1 sun AM 1.5G solar simulation and a low onset potential of 0.26 V RHE due to high majority carrier conductivity, a crystalline bulk with reduced defects as evidenced by x-ray photoelectron spectroscopy and photoluminescence lifetime analysis, and thus enhanced photocarrier collection. However, significant degradation in performance was found due to interfacial photocorrosion. To protect the surface and speed the oxygen-evolution reaction CoFeO x H y cocatalyst layers were deposited. By varying the number of consecutive sweeps and adjusting the applied bias range, an ultra-thin (~15 nm) CoFeO x H y cocatalyst layer was uniformly grown deposited over 30 cycles on the BiVO 4 surface. The resulting BiVO 4 /CoFeO x H y yielded 4.03 mA/cm 2 at 1.23 V RHE and onset potential of 0.24 V RHE , with stable operation (~15 % loss in photocurrent at 1.23 V RHE relative to ~60 % loss in the uncatalyzed control sample). These conformal CoFeO x H y catalytic layers function simultaneously to selectively collect photoexcited holes from the BiVO 4 , catalyze the water-oxidation reaction, and protect the BiVO 4 from photodegradation.

42 ENGINEERING↗

NASA NTRS1985

Isotope analysis of crystalline impact melt rocks from Apollo 16 stations 11 and 13, North Ray Crater

The North Ray Crater Target Rock Consortium was formed to study a large number of rake samples collected at Apollo 16 stations 11 and 13 with comparative chemical, mineralogical, and chronological techniques in order to provide a larger data base for the discussion of lunar highland evolution in the vicinity of the Apollo 16 landing region. The present investigation is concerned with Rb-Sr and Sm-Nd isotopic analyses of a number of whole-rock samples of feldspathic microporhyritic (FM) impact melt, a sample type especially abundant among the North Ray crater (station 11) sample collection. Aspects of sample mineralogy and analytical procedures are discussed, taking into account FM impact melt rocks 6715 and 63538, intergranular impact melt rock 67775, subophitic impact melt rock 67747, subophitic impact melt rock 67559, and studies based on the utilization of electron microscopy and mass spectroscopy.

Reimold, W. U.↗

NASA NTRS2013

Multiwavelength Observations of Recent Comets

ground-based observations↗

DOE OSTI2020

Posiva's Onkalo{sup R} FST (Full-Scale In Situ System Test) - 20051

The FST - Full-scale In Situ System Test - is a unique full-scale demonstration of disposal system in crystalline host rock. The FST was constructed in ONKALO{sup R} demonstration area at the disposal depth of 420 metres, in Posiva's actual final disposal facility at Olkiluoto, Finland. The demonstration has included design, manufacture, installation and comprehensive instrumentation for monitoring the evolution of the disposal system and its components. The demonstration tunnel and experimental deposition holes were excavated in 2010 in ONKALO to address that they can be excavated to meet the requirements set for them. Two experimental deposition holes, bored in the floor of the tunnel, host each a canister surrounded by bentonite clay buffer rings/segments in the holes. Inside the canisters are heating elements to simulate decay heat emitted by spent fuel. The tunnel part used for the test is about 50 m long and it was filled with bentonite clay backfill after the installation of the canisters and buffer components. The tunnel is closed with a steel-reinforced concrete plug. The test is equipped with 500 sensors to monitor early evolution of the system. To forecast the evolution of the system, a mathematical model has been created. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Revealing Coexisting Cu0–Cu+ Sites in Cu3N Nanoensembles for Selective CC Coupling of CO2 Under Low Overpotential

To address a long-existing debate on what copper species are responsible for efficient CC coupling, especially ethanol formation, in electrochemical CO2 reduction reaction, herein, a comprehensive study using Cu3N nanocubes with a uniform size and shape, alongside a single crystalline phase is reported. The Cu3N nanoensemble electrode has a remarkable Faradaic efficiency (FE) of 64% for ethanol production at a relatively low potential of -0.6 V versus reversible hydrogen electrode. Through in-operando X-ray absorption spectroscopy study, a dynamic phase evolution that directly correlates with changes in FE across varying applied potentials is observed. Notably, the nanoensemble with a composition of ≈71% Cu+ and 29% Cu0 is identified as being selective for ethanol formation at the low overpotential. Conversely, a predominantly metallic Cu phase formed at potentials more negative than -0.6 V favors the hydrogen evolution reaction. Density functional theory calculations at the Cu3N-Cu interface substantiate that the coexistence of Cu0-Cu+ not only energetically favors the ethanol reaction pathway but also destabilizes the intermediates for ethylene pathway.

*CH-CHO as an intermediate for ethanol production↗

DOE OSTI2025

Electronic Configurational Transformation of Network Modifiers in Aluminate Glass above Megabar Pressures

Electronic responses of glasses under extreme pressures differ from those of crystalline analogs. Their distinct electronic environments are found in network formers with well-defined, covalent-bonded coordination environments (e.g., [4] Si and [4] Al) and in network modifiers with more disordered, ionic-bonded configurations (e.g., [5,6,7] Ca). Deciphering the evolution of the bonding environment of network modifier cations upon compression provides atomic insights into the pressure-driven hardening and transport properties of glasses. Despite the importance, in contrast to extensive efforts to uncover how network formers behave under pressure, considerable structural disorder around network modifiers makes it challenging to probe their electronic bonding environments under compression. Our understanding of the evolution of network modifiers above megabars is currently absent. Here, we report a discovery of highly densified electronic configurations of network modifier Ca in aluminate glass under extreme compression via the first inelastic X-ray scattering at the Ca L-edge up to 140 GPa. As evidenced by the prominent pressure-driven increases in electronic dispersion and delocalization, densified calcium environments are characterized by a decreased average Ca–O distance, the formation of highly coordinated calcium, a broader distribution of topological variables, and a greater distortion of Ca polyhedra above megabars. The spectral features for the Ca environments reveal significant electronic and bonding modifications, including pressure-driven increases in the ligand field interaction, the covalence characteristic of the Ca–O bond, and the electron–hole Coulomb interaction. These densification paths identify the electronic adaptation of network modifiers above megabars, shedding light on the origins of enhanced electron transport and the electron-storing capacity of glasses under pressure.

amorphous materials↗

DOE OSTI2020

M4SF-20LL010301042: Updated Thermodynamic Database for Use in Generic Disposal System Assessment

This progress report (Level 4 Milestone Number M4SF-20LL010301042) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Argillite Activity Number SF-20LL010301041. LLNL is leading efforts in the development of thermodynamic databases in support of the Spent Fuel and Waste Science Technology (SFWST) program. Thermodynamic models provide the basis for understanding the stability of solid phases and speciation of aqueous species and modeling the evolution of repository conditions. The LLNL effort is being performed in coordination with other US database development efforts. The effort includes a review of available thermochemical databases and a path forward for database integration. International coordination with the NEA-TDB is supported through crystalline international work package.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

SUPCRTNE Thermodynamic Database Engine

This progress report (Level 4 Milestone Number M4SF-21LL010301052) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Argillite Activity Number SF-21LL01030105. LLNL is leading efforts in the development of thermodynamic databases in support of the Spent Fuel and Waste Science Technology (SFWST) program. Thermodynamic models provide the basis for understanding the stability of solid phases and speciation of aqueous species and modeling the evolution of repository conditions. The LLNL effort is being performed in coordination with other US database development efforts. The effort includes a review of available thermochemical databases and a path forward for database integration. International coordination with the NEA-TDB is supported through crystalline international work package.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Sustainable Synthesis of NiMo Alloy Nanoparticles for Hydrogen Evolution Catalysis Using a Recyclable Ionic Liquid Solvent

Advancing the sustainability of nanoparticle electrocatalyst synthesis requires reducing solvent waste without compromising catalytic performance. Here, we report a rapid, microwave‐assisted colloidal synthesis of NiMo alloy nanoparticles in the ionic liquid 1‐butyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide (BMIM‐NTf 2 ), which serves as both reaction medium and recyclable solvent. NiMo nanoparticles with tunable compositions were obtained within 1 min at 230 °C, with Ni 0.86 Mo 0.14 giving the highest activity toward the hydrogen evolution reaction (HER), achieving an onset potential of −129 mV, an overpotential at 10 mA cm −2 of −290 mV versus RHE in acidic electrolyte, and >99% Faradaic efficiency. The ionic liquid was recovered and purified via aqueous NH 4 OH extraction, removing over 99% of residual Mo species, and reused for up to five successive syntheses. Nanoparticles prepared in recycled BMIM‐NTf 2 retained comparable crystallinity, morphology, and catalytic activity, with stable HER performance over 45 h of electrolysis. These results demonstrate that ionic liquid recycling can improve the sustainability of the preparation of NiMo nanoparticle electrocatalysts while preserving performance and material integrity.

bimetallic alloy↗

DOE OSTI2022

Kinetics and evolution of solid-state metal dealloying in thin films with multimodal analysis

Thin-film solid-state metal dealloying (thin-film SSMD) is an emerging technique that uses self-organization to design nanostructured thin films. The resulting 3D bicontinuous nanostructures are promising for a wide range of applications, such as catalysis and energy storage. In this work, we prepared thin films by SSMD using Ti-Cu as the parent alloy and Mg as the solvent. Using a multimodal approach, we combined synchrotron X-ray spectroscopy, diffraction, and high-resolution electron-based spectroscopy and imaging to study their morphological, structural, and chemical evolution. The processing-structure relationship was analyzed as a function of parent alloy composition and dealloying temperature and time. Morphological transitions from globular, to lamellar, to bicontinuous structures, in conjunction with a ligament size evolution, were identified as functions of the parent alloy composition. The dealloying rate increased with increasing concentration of interdiffusing elements (dissolving component) in the parent alloy. The parting limit, a dealloying compositional threshold, was systematically analyzed and determined to be 30%–40%. The order of crystalline phase formation is CuMg 2 , Cu 2 Mg, and Ti; the Ti phase first shows self-reorganization during dealloying, separate from the crystallization process. The coarsening in thin-film SSMD was identified and not entirely self-similar; in addition to the increase of ligament size over time, the formation of larger globular ligaments were also observed. This work furthers our fundamental understanding of thin-film SSMD and nanostructured thin-film design, where the thermodynamic and kinetic effects differ from the bulk counterparts. The fact that dealloying and diffusion outpaces the crystallization and new phase formation also offers opportunities to utilize thin-film SSMD in certain alloy systems in which deleterious intermetallic phases need to be suppressed, that may not be possible in the bulk geometry.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Athermal annealing of pre-existing defects in crystalline silicon

Systematic investigations of electronic energy loss (S e ) effects on pre-existing defects in crystalline silicon (Si) are crucial to provide reliance on the use of ionizing irradiation to anneal pre-existing defects, leading to successful implementation of this technology in the fabrication of Si-based devices. In this regard, the S e effects on nonequilibrium defect evolution in pre-damaged Si single crystals at 300 K has been investigated using intermediate-energy ions (12 MeV O and Si ions) that interact with the pre-damaged surface layers of Si mainly by ionization, except at the end of their range where the nuclear energy loss (S n ) is no longer negligible. Furthermore, under these irradiation conditions, experimental results and molecular dynamics simulations have revealed that pre-existing disorder in Si can be almost fully annealed by subsequent irradiation with intermediate-energy incident ions with S e values as low as 1.5–3.0 keV/nm. Selective annealing of pre-existing defect levels in Si at room temperature can be considered as an effective strategy to mediate the transient enhanced diffusion of dopants in Si. This approach is more desirable than the regular thermal annealing, which is not compatible with the processing requirements that fall below the typical thermal budget.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Gas-phase oxidation and nanoparticle formation in multi-element laser ablation plumes

The evolution from gas-phase oxidation to nanoparticle and agglomerate formation was studied in nanosecond laser-produced plasmas of a multi-principal element alloy target in air. Here gas-phase oxidation of plasma species was monitored in situ via optical emission spectroscopy, while a custom-built single particle mass spectrometer was used to measure size and compositions of agglomerated nanoparticles formed in laser ablation plumes. Ex situ analysis employing transmission electron microscopy was used to study nanoparticle morphology, crystal structure, and element distribution at the nanoscale. Emission spectra indicate that gas-phase oxidation of elements in the alloy target are formed at varying times during plume evolution, and mass spectrometry results indicate fractal agglomerates contain all principal alloying elements and their oxides. Finally, electron microscopy characterization illustrates that these agglomerates consist of multiple material types: sub-10 nm diameter amorphous, multi-element nanoparticles, ≈10–30 nm diameter Ti-rich crystalline oxide nanoparticles, and ejected base material. Results highlight that the multi-component target composition impacts molecular formation in the gas phase and the morphology, composition, and structure of nanoparticles and agglomerates formed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

The role of manganese in CoMnO x catalysts for selective long-chain hydrocarbon production via Fischer-Tropsch synthesis

Cobalt is an efficient catalyst for Fischer–Tropsch synthesis (FTS) of hydrocarbons from syngas (CO + H 2 ) with enhanced selectivity for long-chain hydrocarbons when promoted by Manganese. However, the molecular scale origin of the enhancement remains unclear. Here we present an experimental and theoretical study using model catalysts consisting of crystalline CoMnO x nanoparticles and thin films, where Co and Mn are mixed at the sub-nm scale. Employing TEM and in-situ X-ray spectroscopies (XRD, APXPS, and XAS), we determine the catalyst’s atomic structure, chemical state, reactive species, and their evolution under FTS conditions. We show the concentration of CH x , the key intermediates, increases rapidly on CoMnO x , while no increase occurs without Mn. DFT simulations reveal that basic O sites in CoMnO x bind hydrogen atoms resulting from H 2 dissociation on Co 0 sites, making them less available to react with CH x intermediates, thus hindering chain termination reactions, which promotes the formation of long-chain hydrocarbons.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Thickness dependent OER electrocatalysis of epitaxial thin film of high entropy oxide

High entropy oxides (HEOs), which contain multiple elements in the same crystallographic site, are a promising platform for electrocatalysis in oxygen evolution reaction (OER). Investigating these materials in epitaxial thin film form expands the possibility of tuning OER activity by several means, which are not realizable in polycrystalline samples. To date, very few such studies have been reported. In this work, the OER activity of single-crystalline thin films of (La 0.2 Pr 0.2 Nd 0.2 Sm 0.2 Eu 0.2 )NiO 3 , grown on NdGaO 3 substrates have been investigated in 0.1 M KOH electrolyte as a function of film thickness. The OER activity increases with the thickness of the film. X-ray absorption spectroscopy measurements find an increase in Ni $d$-O $p$ covalency and a decrease in charge transfer energy with the increase in film thickness. These facilitate higher charge transfer between Ni and surface adsorbates, increasing OER activity. However, the OER process leads to excessive leaching of thicker films and the OER activity of a 75 unit cell thick film is found to be optimal in the present study. In conclusion, this work demonstrates that the thickness of perovskite oxides can be used as a parameter to enhance OER activity.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Vibrational exciton nanoimaging of phases and domains in porphyrin nanocrystals

Much of the electronic transport, photophysical, or biological functions of molecular materials emerge from intermolecular interactions and associated nanoscale structure and morphology. However, competing phases, defects, and disorder give rise to confinement and many-body localization of the associated wavefunction, disturbing the performance of the material. Here, we employ vibrational excitons as a sensitive local probe of intermolecular coupling in hyperspectral infrared scattering scanning near-field optical microscopy (IR s-SNOM) with complementary small-angle X-ray scattering to map multiscale structure from molecular coupling to long-range order. In the model organic electronic material octaethyl porphyrin ruthenium(II) carbonyl (RuOEP), we observe the evolution of competing ordered and disordered phases, in nucleation, growth, and ripening of porphyrin nanocrystals. From measurement of vibrational exciton delocalization, we identify coexistence of ordered and disordered phases in RuOEP that extend down to the molecular scale. Even when reaching a high degree of macroscopic crystallinity, identify significant local disorder with correlation lengths of only a few nanometers. This minimally invasive approach of vibrational exciton nanospectroscopy and -imaging is generally applicable to provide the molecular-level insight into photoresponse and energy transport in organic photovoltaics, electronics, or proteins.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗