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Results for “stabilization method”
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Dislocation loop evolution and radiation hardening in nickel-based concentrated solid solution alloys
Effects of chemical composition, ion irradiation dose and temperature on unfaulting of irradiation induced Frank dislocation loops to perfect loops in two nickel based single-phase solid solution alloys, Ni–20Fe and NiFe–20Cr, have been studied. The fraction of Frank loops decreases with irradiation dose from 7.2 to 38.4 dpa at 500°C, but with more Frank loops remaining in the ternary alloy. However, perfect loops and dislocation networks become the dominant features of defects at 580°C in both alloys. The results indicate a thermally assisted loop unfaulting process that may be hindered by more sluggish defect motion in the alloy with more chemical components. Nano-indentation with both continuous stiffness method and single indentation method are used to measure radiation hardening. Loop unfaulting in both alloys irradiated at 580°C reduced radiation hardening while significant hardening is observed after irradiation at 500°C. The quasi-static single indentation method exhibits lower hardness results compared to continuous stiffness method, because dislocations induced from the cyclic loading in the latter method get relaxed and stabilized, resulting in higher resistance to the indenter.
Synthesis of heterostructured Pd@TiO{sub 2}/TiOF{sub 2} nanohybrids with enhanced photocatalytic performance
Highlights: • TiO{sub 2}/TiOF{sub 2} nanohybrids was synthesized via a two-step solvothermal method. • TiO{sub 2}/TiOF{sub 2} exhibited superior photoactivity in comparison with TiOF{sub 2} or TiO{sub 2}. • The photocatalytic activity was further improved by loading Pd nanoparticles. • Synergistic effect between TiOF{sub 2} and TiO{sub 2} was responsible for the enhanced photocatalytic performance over TiO{sub 2}/TiOF{sub 2}. - Abstract: TiO{sub 2}/TiOF{sub 2} heterostructured nanocomposites has been synthesized through a solvothermal method and characterized by X-ray diffraction, scanning electronic microscopy, transmission electronic microscopy, nitrogen adsorption–desorption isotherms, UV–vis and photo-luminescent spectroscopy. It was found that, compared with single TiOF{sub 2} or TiO{sub 2}, the as-prepared TiO{sub 2}/TiOF{sub 2} nanocomposites exhibited superior photoactivity towards the degradation of organic pollutants, i.e. rhodamine B and solar hydrogen evolution. The results are in accordance with the prohibition of photogenerated electrons and holes recombination in these two samples under light illumination. The photocatalytic activity can be further boosted by introducing Pd nanoparticles onto the surfaces of TiO{sub 2}/TiOF{sub 2} through a simple deposition method without using any stabilizers, which is probably attributed to the enhanced visible-light absorption as well as the facilitated charge-carrier separation after the introduction of Pd nanoparticles. The synergistic effect between TiOF{sub 2} and TiO{sub 2} was discussed and was responsible for the enhancement of their activity in comparison with single counterpart.
A simple and green strategy for preparing luminescent Tb{sup 3+} complex-based nanocomposite with stable luminescence in water
Graphical abstract: A water-soluble Tb{sup 3+} complex-based nanocomposite has been prepared through a simple and green method, showing good luminescence stability in aqueous environment and highly selective sensing ability for THF in water. - Highlights: • A new Tb(III) hybrid material with bright green luminescence was prepared through a very simple and green procedure. • The material exhibits good luminescence stability in aqueous solution. • The material can be applied for detecting low THF content (0.1–6.0 vol%) in aqueous solution. - Abstract: Luminescent lanthanide-based nanocomposites (LnNCs) with intense and stable luminescence in aqueous media are in high demand for sensing and biological applications. Herein we report a new water-soluble LnNCs that prepared through a very simple and green procedure, with bright green luminescence dominated by {sup 5}D{sub 4} → {sup 7}F{sub 5} transition (542 nm) of Tb{sup 3+}, showing improved luminescence behavior compared with the complex Tb(Sal){sub 3}·2H{sub 2}O (Sal = salicylic acid) and good luminescence stability in aqueous solution even for considerable time (3 weeks) ascribed to the protective effect of the clay substrate to the Tb{sup 3+} complex. Moreover, the material exhibits rapid and highly selective sensing of tetrahydrofuran (THF) and can be applied for detecting low THF content (0.1–6.0 vol%) in aqueous solution.
Rapid concentration and isotopic measurements of ultra-trace 235 U fission products with comparison to an ORIGEN isotope depletion model
We introduce the application of an automated online separation–direct analysis method, RAPID (Rapid Analysis of Post-Irradiation Debris), for the simultaneous measurement of both radioactive and stable fission isotopes from an irradiated highly-enriched uranium target. Developed for the measurement of the concentration and isotopic composition of over 40 elements down to the femtogram level, the RAPID method possesses the sensitivity, stability, and precision needed to achieve accurate, low-level analyses of elements of non-natural origin. The isotopic compositions and concentrations of key fission elements cesium, strontium, yttrium, lanthanum, cerium, praseodymium, neodymium, promethium, and samarium have been measured repeatedly over a six-week period. The validity of these measurements was confirmed using ORIGEN (Oak Ridge Isotope GENeration), an isotope depletion and decay modeling software, to within 1–3%.
Evaluation of pressure reconstruction techniques for Model Order Reduction in incompressible convective heat transfer
This paper compares pressure reconstruction strategies in Model Order Reduction for incompressible flows with convective heat transfer. The Navier-Stokes equation are reduced along with the passive scalar transport equation for the temperature using the POD-Galerkin technique. Six different pressure reconstruction methods are evaluated, two of which are novel to the best of the authors’ knowledge. Accurate pressure reconstruction is key to avoid error buildup in when solving for the conservation of linear momentum at the reduced level. The six approaches are compared using Direct Numerical Simulations of convective heat exchange processes in a 3D Backward Facing Step with a heated cylinder. Additionally, when comparing time-averaged metrics, we observe that the reconstruction methods that approximate the reduced pressure field using techniques borrowed from full order models (mechanical analogy, pressure Poisson, and velocity supremizers) yield higher errors than the methods that seek to stabilize the reduced systems (reduced residual stabilization, artificial divergence, and Uzawa operator).
Divergent Structural Chemistry of Uranyl Borates Obtained from Solid State and Hydrothermal Conditions
In this study, a series of novel uranyl borates, K 4 Sr 4 [(UO 2 ) 13 (B 2 O 5 ) 2 (BO 3 ) 2 O 12 ], A 6 [(UO 2 ) 12 (BO 3 ) 8 O 3 ](H 2 O) 6 (A = Rb and Cs), and Rb 3 [(UO 2 ) 3 (BO 3 ) 2 O(OH)](H 2 O), were synthesized using conventional conditions. Among them, K 4 Sr 4 [(UO 2 ) 13 (B 2 O 5 ) 2 (BO 3 ) 2 O 12 ] and A 6 [(UO 2 ) 12 (BO 3 ) 8 O 3 ](H 2 O) 6 were obtained through a high-temperature solid-state reaction method, whereas Rb 3 [(UO 2 ) 3 (BO 3 ) 2 O(OH)](H 2 O) was synthesized via a hydrothermal reaction. All compounds adopt novel two-dimensional (2D) layered structures in which basic building units (BBUs) consist of corner- or edge-sharing UO x ( x = 6, 7 and 8) polyhedra linked with planar BO 3 triangles or B 2 O 5 dimers. K 4 Sr 4 [(UO 2 ) 13 (B 2 O 5 ) 2 (BO 3 ) 2 O 12 ] is the first mixed alkali–alkaline earth metal uranyl borate. This compound has the most complex 2D anion topology observed thus far in 2D uranyl borates. The fundamental building block (FBB) in this structure, [(UO 2 ) 13 (B 2 O 5 ) 2 (BO 3 ) 2 O 12 ] 12– , consists of 3 UO 8 hexagonal bipyramids and 10 UO 7 pentagonal bipyramids connected with 2 BO 3 triangles and 2 B 2 O 5 dimers. The FBB of Rb 6 [(UO 2 ) 12 (BO 3 ) 8 O 3 ](H 2 O) 6 is [(UO 2 ) 6 (BO 3 ) 4 O 3 ] 6– , comprised of five edge-sharing UO 7 pentagonal bipyramids, one UO 6 tetragonal bipyramid, and four BO 3 triangles. The simplest FBB, [(UO 2 ) 3 (BO 3 ) 2 O 2 ] 4– , occurs in Rb 3 [(UO 2 ) 3 (BO 3 ) 2 O(OH)](H 2 O), where three UO 7 pentagonal bipyramids are linked with two BO 3 triangles via edge sharing. The aforementioned FBBs are further polymerized into the corresponding infinite uranyl borates layers. Finally, the synthetic methods, novel topologies, thermal stability, and spectroscopic properties of these compounds are reported herein.
Unraveling Impurity-Dependent Morphological and Chemical Evolution of Ni–20Cr Alloy in Eutectic LiCl–KCl Molten Salt
Understanding the interfacial evolution of alloys in molten salt with different amounts of water (H 2 O) and oxygen (O 2 ) impurities is significant for applications in many fields, including concentrated solar power, molten salt reactors, and applications in pyrochemical reprocessing and electrorefining. Additionally, the impurity-driven corrosion mechanisms that lead to various morphological and chemical evolution characteristics at the interfaces of structural alloys and molten salts are not fully understood. In the present work, the three-dimensional (3D) morphological evolution of Ni-20Cr microwires in LiCl-KCl was studied at 500 °C under different moisture and oxygen conditions using in situ synchrotron transmission X-ray microscopy (TXM) and scanning transmission electron microscopy (STEM) techniques. No significant morphological changes were observed in Ni-20Cr microwires under vacuum conditions. However, the wires exhibited distinct morphological evolutions when exposed to molten salt containing H 2 O alone, as well as when both H 2 O and O 2 were present. Furthermore, Cr 2 O 3 precipitates were observed in the molten salt during corrosion with only H 2 O present, while Cr 6+ species were identified in the salt when O 2 was added. Further, these findings are crucial for understanding the corrosion mechanisms of molten salt with different amounts of H 2 O and O 2 contamination, providing insights for developing corrosion mitigation methods and improving the stability of containment alloys in molten salt applications.
Grain boundary zirconia-modified garnet solid-state electrolyte
Here, we report a method for promoting electrochemical stability in garnet Li 6.4 La 3 Zr 1.4 Ta 0.6 O 12 solid-state electrolyte based on a composite two-phase oxide–oxide microstructure. Grain boundary precipitation of the controlled distribution of amorphous zirconium oxide microparticles is achieved through the addition of reactive tantalum carbide. During ambient-atmosphere sintering, the carbide decomposes through an in situ reaction, the ‘extra’ Ta substituting for Zr within the Li 6.4 La 3 Zr 1.4 Ta 0.6 O 12 lattice. Density functional theory (DFT) calculations identify a thermodynamically favourable reaction path and show how substituting Ta 5+ at Zr 4+ sites affects the crystal structure as well as bulk ionic and electronic conductivities. Quantitative stereology highlights that zirconia also acts as a sintering aid, reducing compact porosity. Cryogenic focused-ion-beam scanning electron microscopy and fractography analysis of cycled solid-state electrolytes illustrates that near-universally observed intergranular Li-metal dendrite propagation is suppressed by the two-phase microstructure, favouring transgranular dendrites instead. Importantly, DFT demonstrates that compared with the Li 6.4 La 3 Zr 1.4 Ta 0.6 O 12 surface, the zirconium oxide surface per se is less electronically conductive and does not trap excess electrons to reduce Li ions. This is a key reason for the substantial improvement in the electrochemical properties over the single-phase baseline.
The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO 2 reduction and hydrogen evolution
Grand canonical quantum mechanics was employed to investigate intermediates of CO 2 ER under constant potential instead of constant charge.
Defect properties of Sb- and Bi-doped CuInSe{sub 2}: The effect of the deep lone-pair s states
Bi or Sb doping has been used to make better material properties of polycrystalline Cu{sub 2}(In,Ga)Se{sub 2} as solar cell absorbers, including the experimentally observed improved electrical properties. However, the mechanism is still not clear. Using first-principles method, we investigate the stability and electronic structure of Bi- and Sb-related defects in CuInSe{sub 2} and study their effects on the doping efficiency. Contrary to previous thinking that Bi or Sb substituted on the anion site, we find that under anion-rich conditions, the impurities can substitute on cation sites and are isovalent to In because of the formation of the impurity lone pair s states. When the impurities substitute for Cu, the defects act as shallow double donors and help remove the deep In{sub Cu} level, thus resulting in the improved carrier life time. On the other hand, under anion-poor conditions, impurities at the Se site create amphoteric deep levels that are detrimental to the device performance.
Peripheral elastic and inelastic scattering of {sup 17,18}O on light targets at 12 MeV/nucleon
The elastic and inelastic scattering of {sup 17,18}O with light targets has been undertaken at 12 MeV/nucleon in order to determine the optical potentials needed for the transfer reaction {sup 13}C({sup 17}O,{sup 18}O){sup 12}C. Optical potentials in both incoming and outgoing channels have been determined in a single experiment. This transfer reaction was used to infer the direct capture rate to the {sup 17}F(p,γ){sup 18}Ne which is essential to estimate the production of {sup 18}F at stellar energies in ONe novae. We demonstrate the stability of the ANC method and OMP results using good quality elastic and inelastic scattering data with stable beams. The peripherality of our reaction is inferred from a semiclassical decomposition of the total scattering amplitude into barrier and internal barrier components. Comparison between elastic scattering of {sup 17}O, {sup 18}O and {sup 16}O projectiles is made.
Review of hydro-instability experiments with alternate capsule supports in indirect-drive implosions on the National Ignition Facility
Hydrodynamic instability growth of capsule support membranes (or “tents”) has been recognized as one of the major contributors to the performance degradation in high-compression plastic capsule implosions at the National Ignition Facility (NIF). The capsules were supported by tents because the nominal 10-μm diameter fill tubes were not strong enough to support capsules by themselves in indirect-drive implosions on NIF. After it was recognized that the tents had a significant impact of implosion's stability, new alternative support methods were investigated. While some of these methods completely eliminated tent, other concepts still used tents, but concentrated on mitigating their impact. The tent-less methods included “fishing pole” reinforced fill tubes, cantilevered fill tubes, and thin-wire “tetra cage” supports. In the “fishing pole” concept, a 10-μm fill tube was inserted inside 30-μm fill tube for extra support with the connection point located 300 μm away from the capsule surface. The cantilevered fill tubes were supported by 12-μm thick SiC rods, offset by up to 300 μm from the capsule surfaces. In the “tetra-cage” concept, 2.5-μm thick wires (carbon nanotube yarns) were used to support a capsule. Other concepts used “polar tents” and a “foam-shell” to mitigate the effects of the tents. The “polar tents” had significantly reduced contact area between the tents and the capsule compared to the nominal tents. In the “foam-shell” concept, a 200-μm thick, 30 mg/cc SiO 2 foam layer was used to offset the tents away from the capsule surface in an attempt to mitigate their effects. These concepts were investigated in x-ray radiography experiments and compared with perturbations from standard tent support. The measured perturbations in the “fishing pole,” cantilevered fill tube, and “tetra-cage” concepts compared favorably with (were smaller than) nominal tent perturbations and were recommended for further testing for feasibility in layered DT implosions. The “polar tents” were tested in layered DT implosions with a relatively-stable “high-foot” drive showing an improvement in neutron yield in one experiment compared to companion implosions with nominal tents. Furthermore, this article reviews and summarizes recent experiments on these alternate capsule support concepts. In addition, the concept of magnetic levitation is also discussed.
Deep-learning-aided extraction of optical constants in scanning near-field optical microscopy
Scanning near-field optical microscopy is one of the most effective techniques for spectroscopy of nanoscale systems. However, inferring optical constants from the measured near-field signal can be challenging because of a complicated and highly nonlinear interaction between the scanned probe and the sample. Conventional fitting methods applied to this problem often suffer from the lack of convergence or require human intervention. Here, we develop an alternative approach where the optical parameter extraction is automated by a deep learning network. The network provides an initial estimate that is subsequently refined by a traditional fitting algorithm. In conclusion, we show that this method demonstrates superior accuracy, stability against noise, and computational speed when applied to simulated near-field spectra.
Origins of stereoselectivity in evolved ketoreductases
Mutants of Lactobacillus kefir short-chain alcohol dehydrogenase, used here as ketoreductases (KREDs), enantioselectively reduce the pharmaceutically relevant substrates 3-thiacyclopentanone and 3-oxacyclopentanone. These substrates differ by only the heteroatom (S or O) in the ring, but the KRED mutants reduce them with different enantioselectivities. Kinetic studies show that these enzymes are more efficient with 3-thiacyclopentanone than with 3-oxacyclopentanone. X-ray crystal structures of apo - and NADP + -bound selected mutants show that the substrate-binding loop conformational preferences are modified by these mutations. Quantum mechanical calculations and molecular dynamics (MD) simulations are used to investigate the mechanism of reduction by the enzyme. We have developed an MD-based method for studying the diastereomeric transition state complexes and rationalize different enantiomeric ratios. Our method, which probes the stability of the catalytic arrangement within the theozyme, shows a correlation between the relative fractions of catalytically competent poses for the enantiomeric reductions and the experimental enantiomeric ratio. Some mutations, such as A94F and Y190F, induce conformational changes in the active site that enlarge the small binding pocket, facilitating accommodation of the larger S atom in this region and enhancing S-selectivity with 3-thiacyclopentanone. In contrast, in the E145S mutant and the final variant evolved for large-scale production of the intermediate for the antibiotic sulopenem, R-selectivity is promoted by shrinking the small binding pocket, thereby destabilizing the pro-S orientation.
Training neural networks using Metropolis Monte Carlo and an adaptive variant
Abstract We examine the zero-temperature Metropolis Monte Carlo (MC) algorithm as a tool for training a neural network by minimizing a loss function. We find that, as expected on theoretical grounds and shown empirically by other authors, Metropolis MC can train a neural net with an accuracy comparable to that of gradient descent (GD), if not necessarily as quickly. The Metropolis algorithm does not fail automatically when the number of parameters of a neural network is large. It can fail when a neural network’s structure or neuron activations are strongly heterogenous, and we introduce an adaptive Monte Carlo algorithm (aMC) to overcome these limitations. The intrinsic stochasticity and numerical stability of the MC method allow aMC to train deep neural networks and recurrent neural networks in which the gradient is too small or too large to allow training by GD. MC methods offer a complement to gradient-based methods for training neural networks, allowing access to a distinct set of network architectures and principles.
Computational and experimental investigation for new transition metal selenides and sulfides: The importance of experimental verification for stability
Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a long-standing goal in condensed matter physics and materials science. Recently, the transition metal chalcogenides including selenium and sulfur have been of interest because of their correlated-electron properties, as seen in the iron-based superconductors and the transition metal dichalcogenides. However, the chalcogenide chemical space is less explored than that of oxides, and there is an open question of whether there may be new materials heretofore undiscovered. We perform a systematic combined theoretical and experimental search over ternary phase diagrams that are empty in the Inorganic Crystal Structure Database containing cations, transition metals, and one of selenium or sulfur. In these 27 ternary systems, we use a probabilistic model to reduce the likelihood of false negative predictions, which results in a list of 24 candidate materials. We then conduct a variety of synthesis experiments to check the candidate materials for stability. While the prediction method did obtain previously unknown compositions that are predicted stable within density functional theory, none of the candidate materials formed in our experiments. Finally, we come to the conclusion that these phase diagrams are “empty” in the case of bulk synthesis, but it remains a possibility that alternate synthesis routes may produce some of these phases.