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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Efficient Subset Simulation using Hamiltonian Neural Network enhanced Markov Chain Monte Carlo Methods

The Monte Carlo method delivers an unbiased estimate of the probability of failure. However, the variance of the estimate depends on the number of evaluated samples. This number must be very large for estimations of a low probability of failure. If the evaluation of each sample is computationally expensive, the crude Monte Carlo simulation strategy is impracticable. Therefore, subset simulations are used to reduce the required number of evaluations. Subset simulations require a Markov Chain Monte Carlo sampler, such as the random walk Metropolis-Hastings algorithm. The algorithm, however, struggles with sampling in low-probability regions, especially if they are narrow. As a consequence, advanced Markov Chain Monte Carlo simulations have been developed. In particular, the Hamiltonian Monte Carlo method explores the target distribution rapidly. Driven by the idea of Hamiltonian dynamics, this sampler provides a non-random walk through the target distribution. The incorporation of subset simulation and Hamiltonian Monte Carlo methods has shown promising results for reliability analysis. One downside of the Hamiltonian Monte Carlo method is that gradient evaluations are computationally expensive, especially when dealing with high-dimensional problems and evaluating long trajectories. We show that integrating Hamiltonian neural networks in Hamiltonian Monte Carlo simulations significantly speeds up the sampling task. Furthermore, the enhancement of adaptive trajectory length within the Hamiltonian Monte Carlo results in the efficient proposal of the following states. Based on this recent enhancement, we provide a fast sampling strategy for subset simulations using Hamiltonian neural networks to replace the evaluation of the gradient and significantly speed up the Hamiltonian Monte Carlo simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Facile fabrication of three-dimensional mesoporous Si/SiC composites via one-step magnesiothermic reduction at relative low temperature

Graphical abstract: - Highlights: • The Si/SiC composites were synthesized by one-step magnesiothermic reduction. • The mesoporous composites have a high specific surface area (655.7 m{sup 2} g{sup −1}). • The composites exhibited a strong photoluminescence and better biocompatibility. • The mechanisms of formation and photoluminescence of sample were discussed. - Abstract: By converting modified silica aerogels to the corresponding silicon/silicon carbide (Si/SiC) without losing its nanostructure, three-dimensional mesoporous (3DM) Si/SiC composites are successfully synthesized via one-step magnesothermic reduction at relative low temperature (650 °C). The phase composition and microstructure of the resulting samples are measured by X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDX), Raman spectra, scanning electron microscopy (SEM) and transmission electron microscopy (TEM). N{sub 2}-sorption isotherms results show that the products have high Brunauer–Emmett–Teller (BET) specific surface areas (up to 656 m{sup 2} g{sup −1}) and narrow pore-size distributions (1.5–30 nm). The composites exhibit a strong photoluminescence (PL) in blue-green light region (peak centered at 533 nm). We have set out work on the biocompatibility and enhancing PL of samples. As a result of excellent performances of the composites, it can be expected to have significant application in optoelectronics, biosensors, biological tracer and so on.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Controllable hydrothermal synthesis of rutile TiO{sub 2} hollow nanorod arrays on TiCl{sub 4} pretreated Ti foil for DSSC application

Rutile TiO{sub 2} nanorod arrays (TNRs) were achieved by hydrothermal process on TiCl{sub 4} pretreated Ti foil. Subsequently, TNRs were hydrothermally etched in HCl solution to form hollow TiO{sub 2} nanorod arrays (H-TNRs). The TiCl{sub 4} pretreatment plays key roles in enhancement of Ti foil corrosion resistance ability and crystal nucleation introduction for TNRs growth. TNRs with desired morphology can be obtained by controlling TiCl{sub 4} concentration and the amount of tetrabutyl titanate (TTB) accordingly. TNRs with the length of ∼1.5 μm and diameter of ∼200 nm, obtained on 0.15 M TiCl{sub 4} pretreated Ti foil with 0.6 mL TTB, exhibits relatively higher photocurrent. The increased pore volume of the H-TNRs has contributed to the increased surface area which is benefit for Dye-Sensitized Solar Cells (DSSC) application. And the 180 °C-H-TNRs photoanode obtained from the 0.15-TiCl{sub 4}-TNRs sample demonstrated 128.9% enhancement of photoelectric efficiency of DSSC compared to that of the original TNR photoanode. - Graphical abstract: Rutile hollow TiO{sub 2} nanorod array photoanode obtained from original TiO{sub 2} nanorod array photoanode by hydrothermal etching demonstrates enhanced photoelectric efficiency of DSSC. - Highlights: • TiO{sub 2} nanorods are prepared via hydrothermal process on TiCl{sub 4}-pretreated Ti foil. • Hollow TiO{sub 2} nanorods are obtained by hydrothermal etching of TiO{sub 2} nanorods. • TiCl{sub 4} pretreatment plays a key role in protecting Ti foil from chemical corrosion. • Hollow TiO{sub 2} nanorods photoanode shows enhanced photoelectric efficiency for DSSC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Nanodroplet processing platform for deep and quantitative proteome profiling of 10–100 mammalian cells

Nanoscale or single cell technologies are critical for biomedical applications. However, current mass spectrometry (MS)-based proteomic approaches require samples comprising a minimum of thousands of cells to provide in-depth profiling. Here, we report the development of a nanoPOTS (Nanodroplet Processing in One pot for Trace Samples) platform as a major advance in overall sensitivity. NanoPOTS dramatically enhances the efficiency and recovery of sample processing by downscaling processing volumes to <200 nL to minimize surface losses. When combined with ultrasensitive LC-MS, nanoPOTS allows identification of ~1500 to ~3,000 proteins from ~10 to ~140 cells, respectively. By incorporating the Match Between Runs algorithm of MaxQuant, >3000 proteins were consistently identified from as few as 10 cells. Furthermore, we demonstrate robust quantification of ~2400 proteins from single human pancreatic islet thin sections from type 1 diabetic and control donors, illustrating the application of nanoPOTS for spatially resolved proteome measurements from clinical tissues.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Nanofluidic interfaces in microfluidic networks

The integration of nano- and microfluidic technologies enables the construction of tunable interfaces to physical and biological systems across relevant length scales. The ability to perform chemical manipulations of miniscule sample volumes is greatly enhanced through these technologies and extends the ability to manipulate and sample the local fluidic environments at subcellular, cellular and community or tissue scales. Here we describe the development of a flexible surface micromachining process for the creation of nanofluidic channel arrays integrated within SU-8 microfluidic networks. The use of a semi-porous, silicon rich, silicon nitride structural layer allows rapid release of the sacrificial silicon dioxide during the nanochannel fabrication. Nanochannel openings that form the interface to biological samples are customized using focused ion beam milling. The compatibility of these interfaces with on-chip microbial culture is demonstrated.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

In-House Alternative for Chemical Analyses of Rhenium and Sulfur in Glass

Accurate measurements of rhenium (Re) and sulfur (S) concentrations in solid samples are of critical importance for the key research activities at the Pacific Northwest National Laboratory (PNNL) Waste Form Development Laboratory (WFDL) related to Re behavior during waste glass melting process and solubility of S in glass. Southwest Research Institute (SwRI) has provided reliable services for chemical analysis needs at WFDL; however, its long turnaround time, occasionally up to 5 months, has caused some difficulties. An in-house method was developed for dissolving and fusing glass and feed samples in preparation for analyses by inductively coupled plasma-optical emission spectrometry and -mass spectrometry at a PNNL facility. Using a previously developed sodium hydroxide fusion method as a basis, four groups of samples from Hanford waste glass research were digested and fused at WFDL. The samples included 1) Enhanced low-activity waste glass correlation phase 2/3 melter glasses from the Vitreous State Laboratory at the Catholic University of America, 2) AN-102 dried feeds and glasses, 3) SS-AN-102 dried feeds and glasses, and 4) Integrated Research Project S solubility study glasses. We evaluated three different sets of solution preparation and analysis combinations, which included 1) a WFDL-prepared solution analyzed at SwRI, 2) a PNNLprepared solution analyzed at a laboratory in the Building-331at PNNL, and 3) an SwRIprepared solution analyzed at SwRI. We concluded that the PNNL in-house Re results can be used in parallel with the SwRI data based on the relative standard deviation values less than 6% from three different sets of solution preparation and analysis for all three groups of rhenium-containing samples tested. However, it was proposed that the in-house S data be used for the barium oxide-free glasses only because of the issue of barium sulfate precipitation in digestion/fusion solutions prepared from glasses containing barium oxide. In addition, higher analytical biases between the PNNL and SwRI S results are expected compared to the Re results, based on the relative standard deviation values of less than 10% from three different sets of solution preparation and analysis for two groups of S-containing samples.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Foam Fracturing Study for Stimulation Development of Enhanced Geothermal Systems

The large thermal gradients and high subsurface temperatures of the western region of the U.S. hold great potential for the implementation of enhanced geothermal systems (EGS). The development of these potential EGS resources requires stimulation of the reservoir to enhance permeability and it has been widely reported that a substantial amount of water will be required should conventional hydraulic stimulation be used. This presents a huge challenge and a high risk to the geothermal development because the water stress1 in these areas is already high or extremely high. The use of foam, a gas/liquid mixture predominantly composed of gas, in fracturing is considered and explored in this project as a potential approach to address water concerns with hydraulic stimulation in the development of EGS. This project, led by Oak Ridge National Laboratory (ORNL) in collaboration with Temple University, was awarded in an open lab call in 2018, and was part of the DOE GTO waterless stimulation initiative. The goal of the project was to demonstrate the feasibility of foam fracturing for EGS development through two primary tasks: Task 1: Laboratory study of the effectiveness of foam fracturing for representative geological materials, including cyclic pressurization using foam (led by ORNL) and Task 2: High temperature foam material selection and characterization (led by Temple University). In FY19, ORNL finished the critical review on serval issues associated with foam fracturing and the implementation of the proposed tasks in a lab study (Wang, et al., 2019), and completed the foam fracturing testing using cement as a model material (Wang, et al, 2020a). The work at ORNL was geared up to develop a brand-new foam testing system in FY20. The purchase of main components for the new system was finished in the first half of the FY20. The assembly of the foam testing system and foam fracturing testing were completed in the second half of the FY20 (Wang, et al., 2021a). Task 1 required the development of a test system which can be used to perform hydraulic fracturing of geological specimens with both water and foamed liquids at pressure up to 6,000 psi (41.4 MPa). The system possesses several capabilities that conventional injection systems lack for hydraulic fracturing. In addition to its ability to generate foam with controlled quality, it is capable of cycling pressure levels between specified values up to frequencies of 50 Hz. The latter capability was developed to evaluate the hypothesis that cyclic loading of samples would produce enhanced fracturing. The system consists of two sections: one for foam generation and another for foam injection. The foam is generated through separate control and pressurization of liquid and gas phases with controlled flow rates. The injection section is equipped with a low-flow Coriolis flow that monitors the density of foam to ensure the injection is in the range of target foam quality2. Experimental results of foam fracturing are reported for cylindrical granite specimens using water and aqueous N2 foam as the fracturing fluids. All experiments were performed for unconfined conditions. The effects of injection mode (i.e., monotonic vs cyclic pressurization) on breakdown pressure and failure response sample were investigated using water alone as a fracturing fluid and foams with a range of compositions. It was found that in the case of monotonic injection, the breakdown pressure of granite specimens tended to be slightly higher when fracturing with foam. Additionally, with a foam quality of 90%, the water use can be reduced by 50 to 84%, depending on hole size. On the other hand, it was observed that the breakdown pressure can be brought down to 70% of the monotonic breakdown pressure by using low cycle fatigue. Finally, discussions are presented regarding injectivity and water use reduction.

15 GEOTHERMAL ENERGY↗
NASA NTRS2016

Preserving, Enhancing, and Continuing the Scientific Legacy of the Apollo Sample Suite

From 1969 to 1972, Apollo astronauts collected 382 kg of rocks, soils, and core samples from six geologically diverse locations on the Moon. In the nearly 50 years since the samples were collected, over 3000 different studies have been conducted using the nearly 2200 different Apollo samples. Despite the maturity of the sample collection, many new studies of lunar samples are undertaken each year, with an average of more than 55 requests and more than 600 distinct subsamples allocated annually over the past five years. The Apollo samples are a finite resource, however. Although new studies are encouraged, it is important that new studies do not duplicate previous studies, and where possible, leverage previous results to inform and enhance the current studies. This helps to preserve the samples and scientific funding, both of which are precious resources. We have initiated several new efforts to rescue some of the early analyses from these samples, including unpublished analytical data. We are actively scanning NASA documentation in paper form that is related to the Apollo missions and sample processing, and we are collaborating with IEDA to establish a geochemical data base called MoonDB. To populate this database, we are actively working with about a dozen prominent lunar PIs to organize and transcribe years of both published and unpublished data, making it available to all researchers. This effort will also take advantage of new online analytical tools like PetDB. There have already been tangible results from the MoonDB data rescue effort. A pilot project involving the rescue of geochemical data of John Delano on Apollo pyroclastic glasses has already been referenced in multiple Apollo sample requests, and in fact, the compiled data was used as part of one of the new studies. Similarly, scanned sample handling reports have been utilized to find previously analyzed samples that were appropriate to fulfill new sample requests. We have also begun to image the Apollo samples using (1) micro‐CT scanning to document the interior structure of samples, and (2) comprehensive high resolution photography of samples, enabling high resolution 3D reconstructions of the samples. Both efforts will provide comprehensive access to these samples and allow for more targeted requests, and thus better curation of the samples for decades to come.

Zeigler, Ryan↗
DOE OSTI2013

Enhanced photocatalytic efficiency in zirconia buffered n-NiO/p-NiO single crystalline heterostructures by nanosecond laser treatment

We report the formation of NiO based single crystalline p-n junctions with enhanced photocatalytic activity induced by pulsed laser irradiation. The NiO epilayers were grown on Si(001) substrates buffered with cubic yttria-stabilized zirconia (c-YSZ) by using pulsed laser deposition. The NiO/c-YSZ/Si heterostructures were subsequently laser treated by 5 pulses of KrF excimer laser (pulse duration = 25 Multiplication-Sign 10{sup -9} s) at lower energies. Microstructural studies, conducted by X-ray diffraction ({theta}-2{theta} and {phi} techniques) and high resolution transmission electron microscope, showed a cube-on-cube epitaxial relationship at the c-YSZ/Si interface; the epitaxial relationship across the NiO/c-YSZ interface was established as NiO<111 > Double-Vertical-Line Double-Vertical-Line c-YSZ<001> and in-plane NiO<110> Double-Vertical-Line Double-Vertical-Line c-YSZ<100>. Electron microscopy studies showed that the interface between the laser annealed and the pristine region as well as the NiO/c-YSZ interface was atomically sharp and crystallographically continuous. The formation of point defects, namely oxygen vacancies and NiO, due to the coupling of the laser photons with the NiO epilayers was confirmed by XPS. The p-type electrical characteristics of the pristine NiO epilayers turned to an n-type behavior and the electrical conductivity was increased by one order of magnitude after laser treatment. Photocatalytic activity of the pristine (p-NiO/c-YSZ/Si) and the laser-annealed (n-NiO/p-NiO/c-YSZ/Si) heterostructures were assessed by measuring the decomposition rate of 4-chlorophenol under UV light. The photocatalytic reaction rate constants were determined to be 0.0059 and 0.0092 min{sup -1} for the as-deposited and the laser-treated samples, respectively. The enhanced photocatalytic efficiency was attributed to the suppressed charge carrier recombination in the NiO based p-n junctions and higher electrical conductivity. Besides, the oxygen vacancies ease the adsorption of 4-chlorophenol, hydroxyl, and water molecules to the surface. Thus, n-NiO/p-NiO single crystalline catalysts can be introduced as a potent candidate to remediate the environmental pollution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Hydrothermal synthesis and characteristics of anions-doped calcium molybdate red powder phosphors

Graphical abstract: - Highlights: • Four anion-doped CaMoO{sub 4}:Eu{sup 3+} red phosphors were prepared by hydrothermal approach. • Some samples exhibit nearly spherical morphology and well-distributed fine particles. • The red luminescence can be obviously enhanced after certain amount of anion doping. • The improved phosphor system is a potential candidate for white LED applications. - Abstract: Applying hydrothermal and subsequent heat-treatment process, CaMoO{sub 4}:Eu{sup 3+} was doped with four anions (SiO{sub 3}{sup 2−}, PO{sub 4}{sup 3−}, SO{sub 4}{sup 2−} and ClO{sub 3}{sup −}) to prepare fine red powder phosphors. The introduction of small amount of anions into the host had little influence on the structure, which was confirmed by X-ray diffraction patterns. The anion-doped phosphor samples (except SiO{sub 3}{sup 2−}) exhibited nearly spherical morphology, and the particle sizes were in the range of 0.3–0.4 μm for SO{sub 4}{sup 2−}-doped samples, and 0.8–1.2 μm for PO{sub 4}{sup 3−} and ClO{sub 3}{sup −}-doped samples. Excited with 395 nm near-UV light, all samples showed typical Eu{sup 3+} red emission at 615 nm, and PO{sub 4}{sup 3−}, SO{sub 4}{sup 2−} and ClO{sub 3}{sup −}-doped samples enhanced the red luminescence as compared with the individual CaMoO{sub 4}:Eu{sup 3+} sample. In particular, relative emission intensity for optimum ClO{sub 3}{sup −}-doped phosphors reached more than 6-fold that of the commercial red phosphor, which is highly desirable for the powder phosphors used in the solid-state lighting industry.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effects of Rolling Passes on the Transport Properties of 37-Filamentary AgAu-Sheathed Bi-2223 Tapes

Thirty-seven-filamentary AgAu-sheathed Bi-2223 tapes were fabricated by a powder-in-tube (PIT) process. And, the round wires (ϕ 1.86 mm) were rolled to 0.35-mm tapes with 12, 7, 5, and 4 rolling passes through flat rolling, respectively. The influences of different rolling passes on the core density, deformation, and transport properties of Bi-2223/AgAu tapes were systematically investigated. It was noticed that after rolling, the Vickers microhardness of the superconducting core and deform homogeneity along both the horizontal and vertical directions on the cross section of seven-pass rolled tape were better than those on the tapes with other passes, which proved the larger core density and uniform deformation with the seven-pass rolling process. Meanwhile for the wires with 12 and 7 passes, the AgAu/superconducting core interfaces were much flatter. With the rolling passes decreasing from 12 to 4, the critical current density (J{sub c}) first increased and then decreased. Due to the better homogeneity and flatter interfaces, J{sub c} reached the maximum value of 17.3 kA/cm{sup 2} on the seven-pass sample. Meanwhile, the enhancement of current capacities in magnetic field applied parallel to the Bi-2223/AgAu tape surface could also be recognized as the evidence of improving intergrain connections due to the higher density in seven-pass rolled tapes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Assessing entropy for catalytic processes at complex reactive interfaces

When chemical reactions are accelerated by a catalyst, entropy differences between reactants and their transient intermediates can be the driving force behind the promotion or inhibition of desired and parasitic chemical pathways. Understanding and controlling catalytic processes therefore requires both a fundamental and practicable understanding of entropy in addition to enthalpy. In unstructured media such as the vapor phase equilibrated with sparsely covered surfaces, entropy can be adequately accounted for by well-established approaches based on translational, rotational, and harmonic vibrational partition functions. However, these approximations become inadequate in more complex condensed phase environments, e.g., solid liquid interfaces of confined reaction spaces. In this chapter, we provide an overview of the state-of-art in the computational quantification of entropy and its known ramifications on catalysis. The fundamental roles of thermodynamics and kinetics in catalysis are covered in enough detail to appreciate and contextualize the computational methods employed to compute chemically accurate estimates of entropy. These methods are discussed in appropriate detail and range from the ubiquitous harmonic oscillator approximation where entropy unrelated to high frequency oscillations is typically underestimated, to enhanced free energy sampling with molecular dynamics where the desired accuracy must be weighed against the associated computational cost of obtaining it. The rising importance of machine learning and artificial intelligence in accelerating methodological progress in this field is touched upon, as well. Finally, applications, successes, and pitfalls of using these methods are provided to showcase past and present accomplishments while clarifying where improvements in both understanding and methodology are still needed.

Kollias, Loukas↗
DOE OSTI2025

An epitaxial surface heterostructure anchoring approach for high-performance Ni-rich layered cathodes

Nickel-rich (Ni≥90%) layered oxides materials have emerged as a promising candidate for next-generation high-energy-density lithium-ion batteries (LIBs). However, their widespread application is hindered by structural fatigue and lattice oxygen loss. In this work, an epitaxial surface rock-salt nanolayer is successfully developed on the LiNi 0.9 Co 0.1 O 2 sub-surface via heteroatom anchoring utilizing high-valence element molybdenum modification. This in-situ formed conformal buffer phase with a thickness of 1.2nm effectively suppresses the continuous interphase side-reactions, and thus maintains the excellent structure integrity at high voltage. Furthermore, theoretical calculations indicate that the lattice oxygen reversibility in the anion framework of the optimized sample is obviously enhanced due to the higher content of O 2p states near the Fermi level than that of the pristine one. Meanwhile, the stronger Mo–O bond further reduces cell volume alteration, which improves the bulk structure stability of modified materials. Besides, the detailed charge compensation mechanism suggests that the average oxidation state of Ni is reduced, which induces more active Li + participating in the redox reactions, boosting the cell energy density. As a result, the uniquely designed cathode materials exhibit an extraordinary discharge capacity of 245.4 mAh g −1 at 0.1 C, remarkable rate performance of 169.3 mAh g −1 at 10 C at 4.5V, and a high capacity retention of 70.5% after 1000 cycles in full cells at a high cut-off voltage of 4.4V. Further, this strategy provides an valuable insight into constructing distinctive heterostructure on high-performance Ni-rich layered cathodes for LIBs.

25 ENERGY STORAGE↗
DOE OSTI2015

Facile hydrothermal method synthesis of coralline-like Li{sub 1.2}Mn{sub 0.54}Ni{sub 0.13}Co{sub 0.13}O{sub 2} hierarchical architectures as superior cathode materials for lithium-ion batteries

Highlights: • A coralline-like Li{sub 1.20}Mn{sub 0.54}Ni{sub 0.13}Co{sub 0.13}O{sub 2} cathode was synthesized by hydrothermal method. • Initial discharge capacity of 250.2 mAh g{sup −1} for the cathode was obtained at 0.1 C. • A high reversible specific capacity of 210.2 mAh g{sup −1} after 100 cycles was acquired. • The high capacity retention of 84.5% was obtained even after 200 cycles at 10 C. - Abstract: A coralline-like lithium-rich layered cathode material with homogeneous composition of Li{sub 1.20}Mn{sub 0.54}Ni{sub 0.13}Co{sub 0.13}O{sub 2} has been successfully synthesized via a facile ethanolamine (EA)-mediated hydrothermal method route, with subsequent calcination at 850 °C. An initial specific discharge capacity of 250.2 mAh g{sup −1} and a reversible specific capacity of 210.2 mAh g{sup −1} after 100 cycles at a constant density of 25 mA g{sup −1} (1 C = 250 mA g{sup −1}) are acquired. Even at 10 C, it still delivers a discharge capacity of approximately 100 mA h g{sup −1}, thereby indicating its excellent high power performance. The sample also shows enhanced cycling performance with 88.5%, 79.9% and 90.5% of capacity retention after 100 cycles at 0.5, 5 and 10 C rates, respectively. Besides, 84.5% of initial capacity is retained even after 200 cycles at 10 C. Consequently, the fascinating electrochemical performance may facilitate the coralline-like LMNCO composite to be a promising alternative cathode for LIBs with a high application potential.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A construction of Ag-modified raspberry-like AgCl/Ag2WO4 with excellent visible-light photocatalytic property and stability

Highlights: • The Ag-modified raspberry-like AgCl/Ag{sub 2}WO{sub 4} photocatalysts were prepared by a facile solvent-free method. • Ag and AgCl were easily deposited on the Ag{sub 2}WO{sub 4} by one-step solid-sate reaction between Ag{sub 2}WO{sub 4} and HONH{sub 3}Cl. • The morphology of raspberry-like can facilitate the contact of dye molecules and composite photocatalysts. • The photocatalysts exhibit an effective separation of the photoinduced electron-hole pairs. • The photocatalysts show excellent photocatalytic activity and photo-stability under visible light irradiation. - Abstract: A novel multiphase photocatalyst of Ag-modified raspberry-like AgCl/Ag{sub 2}WO{sub 4} composite was successfully fabricated via a facile solvent-free reaction technique, in which the Ag and AgCl were subtlely generated from the one-step reaction between Ag{sub 2}WO{sub 4} particles and HONH{sub 3}Cl as reductant and chlorine source at room temperature. The as-obtained ternary Ag-modified raspberry-like AgCl/Ag{sub 2}WO{sub 4} composites can facilitate the contact of dye molecules and photocatalysts, exhibiting superior photocatalytic property and good recycling ability towards the decomposition of organic dye under the visible-light irradiation. The reductant addition amounts greatly affect the performance of Ag{sub 2}WO{sub 4} photocatalyst. The optimum composite ratio of Ag-modified AgCl/Ag{sub 2}WO{sub 4} samples show significant enhancement of visible-light photocatalytic activities and the degradation rate constant is about 16 times greater than that of pure Ag{sub 2}WO{sub 4}. The highly improved performance of Ag-modified raspberry-like AgCl/Ag{sub 2}WO{sub 4} structure can be ascribed to the surface plasma resonance (SPR) effects of metal Ag and the synergistic effect among composites, accordingly effectively promote the separation of photoinduced electron-hole pairs, widen the absorbance range in the visible light and increase surface area. The h{sup +} and ·OH degraded mechanism for the improved photocatalytic activity of Ag-modified AgCl/Ag{sub 2}WO{sub 4} is proposed based on radical-trapping experiments and ESR spectra records.

36 MATERIALS SCIENCE↗
DOE OSTI2018

In situ neutron diffraction in quantifying deformation behaviors of nano-sized carbide strengthened UFG ferritic steel

Here, the microstructures and mechanical properties of a low-alloy medium-carbon steel with a duplex microstructure composed of nanoscale spheroidized carbides in ultrafine-grained (UFG) ferritic steel are examined. The average grain size of the studied steel is ~ 430 nm, and these grains coexist with numerous carbides. Neutron diffraction reveals that the intensity of (011) and (022) peaks for the UFG sample is significantly enhanced, suggesting that the (011)//RD texture is a result of the warm rolling process. The lattice parameter of UFG steel is smaller than that of a martensitic steel (M steel) counterpart, indicating a lower carbon concentration in the lattice. The estimated dislocation densities for M steel and UFG steel are 2.59 × 10 14 cm –2 and 1.76 × 10 12 cm –2 , respectively. The UFG steel reveals a nearly isotropic lattice strain response under initial tension from 0 to 450 MPa, where the lattice strains of the (110), (002), and (112) planes are identical. The increase of lattice strain of the (110) plane becomes smaller than that of the (002) and (112) planes as the stress exceeds 450 MPa, suggesting that the nanosized carbides contribute to the hardening ability by promoting the accumulation of geometrically necessary dislocations around the particles, and the (110) lattice becomes harder compared to the other two planes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Exploring Cs 2 AgIn x Bi 1− x Cl 6 double perovskites for optoelectronics: insights from theoretical and photophysical approaches

Lead-free halide double perovskites (HDPs) have become attractive materials for optoelectronic applications owing to their nontoxicity, structural stability, and germane photoelectric properties. In this work, we report the synthesis of high-quality In-alloyed Cs 2 AgIn x Bi (1−x) Cl 6 nanocrystals (NCs) using the antisolvent recrystallization method and comprehensively investigate the effects of In alloying on the structural, morphological, optoelectronic, and temperature-dependent photoluminescence (TDPL) properties using the state-of-the-art experimental and computational tools. Both XRD and Raman spectroscopy analyses confirmed the synthesis of highly crystalline Cs 2 AgIn x Bi (1−x) Cl 6 materials, which exhibited cubic morphology, as confirmed by TEM analysis. Room-temperature photoluminescence (PL) measurements revealed a drastic increase in the intensity above 75% In concentration with dual emission, whereas the time-resolved PL (TR-PL) results show an increase in the average lifetime values with an increase in In content, suggesting that the materials have excellent optical properties and hence are suitable candidates for optoelectronics. The TDPL measurements revealed the smallest Huang–Rhys factor (18.6) for the Cs 2 AgIn x Bi (1−x) Cl 6 (x = 0.9) sample, indicating weak exciton–phonon coupling in this composition. When deployed in the fabrication of a photodetector device, the Cs 2 AgIn x Bi (1−x) Cl 6 (x = 0.9) sample exhibited significantly enhanced photoresponsivity and a faster response time, confirming its potential for photodetector applications. Complementary DFT calculations showed that In alloying modifies the band structure of Cs 2 AgIn x Bi (1−x) Cl 6 . Our results provide valuable insights for designing multifunctional Cs 2 AgIn x Bi (1−x) Cl 6 -based materials for next-generation energy and optoelectronic devices.

14 SOLAR ENERGY↗