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At least 289 records · Page 16

Insight into the Fast-Rechargeability of a Novel Mo 1.5 W 1.5 Nb 14 O 44 Anode Material for High-Performance Lithium-Ion Batteries

Wadsley–Roth phased niobates are promising anode materials for lithium-ion batteries, while their inherently low electrical conductivity still limits their rate-capability. Herein, a novel doped Mo 1.5 W 1.5 Nb 14 O 44 (MWNO) material is facilely prepared via an ionothermal-synthesis-assisted doping strategy. The detailed crystal structure of MWNO is characterized by neutron powder diffraction and aberration corrected scanning transmission electron microscope, unveiling the full occupation of Mo 6+ -dopant at the t1 tetrahedral site. In half-cells, MWNO exhibits enhanced fast-rechargeability. In this work, the origin of the improved performance is investigated by ultraviolet–visible diffuse reflectance spectroscopy, density functional theory (DFT) computation, and electrochemical impedance spectroscopy, revealing that bandgap narrowing improves the electrical conductivity of MWNO. Furthermore, operando X-ray diffraction elucidates that MWNO exhibits a typical solid-solution phase conversion-based lithium-ion insertion/extraction mechanism with reversible structural evolution during the electrochemical reaction. The boosted lithium-ion diffusivity of MWNO, due to the Mo 6+ /W 6+ doping effect, is confirmed by a galvanostatic intermittent titration technique and DFT. With the simultaneously enhanced electrical conductivity and lithium-ion diffusivity, MWNO successfully demonstrates its fast-rechargeability and practicality in the LiNi 0.5 Mn 1.5 O 4 -coupled full-cells. Therefore, this work illustrates the potential of ionothermal synthesis in energy storage materials and provides a mechanistic understanding of the doping effect on improving material's electrochemical performance.

25 ENERGY STORAGE↗

In-situ IR Spectroscopy Study of Reactions of C3 Oxygenates on Heteroatom (Sn, Mo, and W) doped BEA Zeolites and the Effect of Co-adsorbed Water

The reactions of acetone and hydroxyacetone over heteroatom doped BEA zeolites (Sn, Mo, and W) in the presence and absence of H 2 O vapor are investigated using infrared spectroscopy. Acetone is converted to mesityl oxide over Sn-BEA exclusively. At higher temperatures, larger oxygenates such as phorones, aromatics, and coke form. The presence of co-adsorbed water in Sn-BEA suppresses tautomerization. H 2 O vapor is also beneficial for minimizing coke formation at high temperatures. Hydroxyacetone is converted into 2-hydroxypropanal over Sn-BEA, exhibiting high affinity to Sn sites up to 400 °C. Sn-BEA catalyzes conversion of hydroxyacetone into the enol in the absence of H 2 O, but exposure to H 2 O induces the formation of 2-hydroxypropanal and subsequent conversion to acrolein. Furthermore, the Lewis acid descriptors are used to rationalize the reaction pathways. For the isomerization of hydroxyacetone into 2-hydroxypropanal, the hardness of acid sites influences the reaction and correlates with the overall Lewis acidity of the catalysts, respectively. However, the size of the exchanged metal significantly affects aldol condensation, where keto and enol forms of acetone adsorb to active sites simultaneously.

36 MATERIALS SCIENCE↗

Design and characterization of a W‐band wide‐beam horn for radio holography

Abstract A W‐band wide‐beam horn suitable for prime‐focus feed is described in this paper. It was designed to provide better illuminations for outer panels of larger reflector antennas and to improve performance of radio holography systems. Much effort has been spent on precise characterization of the amplitude and phase patterns of the wide beam horn which has a direct impact on the measurement accuracy of the radio holography. A far‐field measurement setup with the correction of phase errors due to cable flexing has been developed. Good beam pattern agreement has been achieved between simulation and measurement.

Zhang, Xiaoling↗

Formation of the {gamma}ʹʹʹ-Ni2(Cr, Mo, W) phase during a two-step aging heat treatment in HAYNES® 244® Alloy

Precipitation hardening is the dominant method of achieving high strength in most Ni-based superalloys. The formation of nanoscale precipitates during thermal exposure is often studied to determine the optimal methods of attaining high strength. The commercial Ni-based superalloy, HAYNES® 244® alloy, is strengthened through a novel -Ni2(Cr, Mo, W) intermetallic phase that forms during a two-step aging cycle. The precipitation kinetics of this intermetallic phase are sluggish for single-step aging in comparison to the γʹ phase in precipitation-strengthened Ni-based alloys, but a two-step aging treatment has shown to reliably harden the alloy and improve high-temperature properties compared to a single-step aging heat treatment. To investigate the formation and coarsening of this phase, heat-treated samples of the 244 alloy were analyzed with high-energy in situ and ex situ X-ray techniques such as small angle X-ray scattering and wide angle X-ray scattering as well as Vickers micro-hardness, electron microscopy, and atom probe tomography. The relationship between hardness, aging parameters, and microstructure evolution is discussed. The enthalpy of formation and precipitate solvus temperature were determined with high-temperature differential scanning calorimetry and dilatometry analysis.

Ni-based Superalloys↗

Leading-color two-loop amplitudes for four partons and a $\textit{W}$ boson in QCD

We present the leading-color two-loop QCD corrections for the scattering of four partons and a W boson, including its leptonic decay. The amplitudes are assembled from the planar two-loop helicity amplitudes for four partons and a vector boson decaying to a lepton pair, which are also used to determine the planar two-loop amplitudes for four partons and a $Z/γ^\ast$ boson with a leptonic decay. The analytic expressions are obtained by setting up a dedicated Ansatz and constraining the free parameters from numerical samples obtained within the framework of numerical unitarity. The large linear systems that must be solved to determine the analytic expressions are constructed to be in Vandermonde form. Such systems can be very efficiently solved, bypassing the bottleneck of Gaussian elimination. Our results are expressed in a basis of one-mass pentagon functions, which opens the possibility of their efficient numerical evaluation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Determination of the strong coupling constant $\alpha_{S}(m_\mathrm{Z})$ from measurements of inclusive W$^\pm$ and Z boson production cross sections in proton-proton collisions at $ \sqrt{\mathrm{s}} $ = 7 and 8 TeV

Twelve measurements of inclusive cross sections of W$^{±}$ and Z boson production, performed in proton-proton collisions at centre-of-mass energies of 7 and 8 TeV, are compared with perturbative quantum chromodynamics calculations at next-to-next- to-leading order (NNLO) accuracy obtained with the CT14, HERAPDF2.0, MMHT14, and NNPDF3.0 parton distribution functions (PDFs). Data and theory agree well for all PDF sets, taking into account the experimental and theoretical uncertainties. A novel procedure is employed to extract the strong coupling constant at the Z pole mass from a detailed comparison of all the experimental fiducial cross sections to the corresponding NNLO theoretical predictions, yielding $ {\alpha}_{\mathrm{S}}\left({m}_{\mathrm{Z}}\right)={0.1163}_{-0.0031}^{+0.0024} $ (CT14), $ {0.1072}_{-0.0040}^{+0.0043} $ (HERAPDF2.0), 0.1186 ± 0.0025 (MMHT14), and 0.1147 ± 0.0023 (NNPDF3.0). Using the results obtained with the CT14 and MMHT14 PDFs, which yield the most robust and stable α$_{S}$(m$_{Z}$) extractions, a value $ {\alpha}_{\mathrm{S}}\left({m}_{\mathrm{Z}}\right)={0.1175}_{-0.0028}^{+0.0025} $ is determined.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The pp → W(→ lν) + γ process at next-to-next-to-leading order

We present details of the calculation of the pp → W(→ lν)γ process at next-to-next-to-leading order in QCD, calculated using the jettiness slicing method. The calculation is based entirely on analytic amplitudes. Because of the radiation zero, the NLO QCD contribution from the gq channel is as important as the contribution from the Born $ q\overline{q} $ process, disrupting the normal counting of leading and sub-leading contributions. We also assess the importance of electroweak (EW) corrections, including the EW corrections to both the six-parton channel 0 →$ \overline{u} d\nu {e}^{+}\gamma g $ and the five-parton channel 0 →$ \overline{u} d\nu {e}^{+}\gamma $. Previous experimental results have been shown to agree with theoretical predictions, taking into account the large experimental errors. With the advent of run II data from the LHC, the statistical errors on the data will decrease, and will be competitive with the error on theoretical predictions for the first time. We present numerical results for $ \sqrt{s} $ = 7 and 13 TeV. Analytic results for the one-loop six-parton QCD amplitude and the tree-level seven-parton QCD amplitude are presented in appendices.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Search for chargino-neutralino production in events with Higgs and W bosons using 137 fb$^{−1}$ of proton-proton collisions at $ \sqrt{s} $ = 13 TeV

A search for electroweak production of supersymmetric (SUSY) particles in final states with one lepton, a Higgs boson decaying to a pair of bottom quarks, and large missing transverse momentum is presented. The search uses data from proton-proton collisions at a center-of-mass energy of 13 TeV collected using the CMS detector at the LHC, corresponding to an integrated luminosity of 137 fb$^{−1}$. The observed yields are consistent with backgrounds expected from the standard model. The results are interpreted in the context of a simplified SUSY model of chargino-neutralino production, with the chargino decaying to a W boson and the lightest SUSY particle (LSP) and the neutralino decaying to a Higgs boson and the LSP. Charginos and neutralinos with masses up to 820 GeV are excluded at 95% confidence level when the LSP mass is small, and LSPs with mass up to 350 GeV are excluded when the masses of the chargino and neutralino are approximately 700 GeV.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Enhanced oxidation resistance of (Mo 95 W 5 ) 85 Ta 10 (TiZr) 5 refractory multi-principal element alloy up to 1300°C

Refractory-metal-based alloys are a potential replacement of current nickel-based superalloys due to their excellent mechanical strength at extremely high temperatures. However, severe oxidation in a high-temperature working environment limits their application. To address this challenge, a two-step coating process (including a Mo precoat and a Si-B pack cementation) was applied to an innovative refractory multi-principal element alloy (RMPEA) (Mo 95 W 5 ) 85 Ta 10 (TiZr) 5 . The coating is composed of an aluminoborosilica glass layer on top of a RMPEA-Si-B multilayered structure. Here, the coating effectively protects the RMPEA from oxidation in high-temperature environments, as demonstrated by phase-stable operation at 10–20% higher temperatures over state-of-the-art systems without any forced-cooling system. Following an isothermal exposure at 1300 °C, the weight change of the coated sample follows a paralinear kinetics with a minor weight loss of 4.2 mg/cm 2 after 50 h. Thermal cycling tests between 1300 °C and room temperature in air resulted in the total weight gain of only 2.6 mg/cm 2 after 450 cycles. The coating shows an excellent adherence to the substrate with a boride layer acting as a barrier that maintains the coating integrity. This two-step Mo-Si-B coating method can be adapted to provide environmental resistance to a wide range of RMPEA.

36 MATERIALS SCIENCE↗

Outgassing of implanted He via short circuit transport along phase and grain boundaries in vapor co-deposited Cu-W nanocomposites

We investigate the response of physical vapor co-deposited copper (Cu)-tungsten (W) nanocomposites to helium (He) implantation. Nuclear reaction analysis (NRA) reveals that a substantial fraction of He implanted into these materials escapes during implantation. Analysis of nanocomposite microstructure shows that the He loss is likely due to its transport out of the material by diffusion along phase and grain boundaries. Lastly, our findings suggest that solid-state interfaces such as phase and grain boundaries are short circuit diffusion pathways for transport of He.

36 MATERIALS SCIENCE↗

Hypereutectic Al-Ce-X (X=Mn, Cr, V, Mo, W) alloys fabricated by laser powder-bed fusion

Here, we characterize the microstructures and high-temperature mechanical properties of Al-2Ce and ternary Al-2Ce-1X (at.%) alloys fabricated by laser powder-bed fusion (LPBF), where X = Mn, Cr, V, Mo, and W are slow-diffusing transition metals. All ternary alloys show a hypereutectic microstructure in the as-LPBF state, containing an interconnected network of eutectic Al 11 Ce 3 phases (~10 vol.%) and an additional population of submicron, equiaxed Al 20 CeX 2 primary precipitates (~10 vol.%) which are isomorphous among these five alloys. Similar microstructures are present in arc-melted rods and atomized powders but are coarser due to the slower cooling rates in these processes. The hardness of the as-LPBF ternary Al-Ce-X alloys (1300–1400 MPa) is higher than that of the binary Al-Ce alloy (~1100 MPa) due to the higher volume fraction of strengthening phases. Furthermore, during exposure at 400 °C for up to three months, greater hardness retention is achieved in the ternary Al-Ce-X alloys (65–75%) than in the binary Al-Ce alloy (~55%), which is attributed to the extreme coarsening resistance of the Al 20 CeX 2 precipitates imparted by the very slow-diffusing ternary solute. These coarsening-resistant Al 20 CeX 2 precipitates also substantially improve alloy creep resistance, increasing the threshold stress for dislocation creep at 300°C from ~32 MPa for the binary Al-Ce alloy to ~77–100 MPa for the ternary Al-Ce-X alloys, and at 400°C from <10 MPa for the binary Al-Ce alloy to >40 MPa for the ternary Al-Ce-V alloy.

36 MATERIALS SCIENCE↗

Unique W-Shape Y6 isomer as effective solid additive for High-Performance PM6:Y6 polymer solar cells

The current top-performing polymer solar cell (PSC) systems are mostly based on PM6:Y6 host blend. To date, numerous materials have been explored as the third component for these systems to form ternary blends or as additives. Vitrification agents are a group of additives proved to be useful in affecting the morphology of organic semiconductors. Here to design a suitable vitrification agent for non-fullerene electron acceptor Y6, an isomer strategy was explored where the thienothiophene wings of the Y6 molecule were inversed to form a W-shaped Y6 isomer of i-Y6. It was found that i-Y6 crystallized poorly with a different packing style than Y6 and could blend well in amorphous phase of Y6. These properties enabled i-Y6 to finely tune the morphology of PM6:Y6 blend at low additive dosages. The power conversion efficiency (PCE) of PM6:Y6 based PSC was raised from 16.827% to 17.433% at a dosage of Y6:i-Y6 ratio of 24:1. This work demonstrated isomerization as a viable strategy for developing solid additives for high performance PSC blends and vitrification agents as effective additives for tuning morphology and improving performances of PSCs.

36 MATERIALS SCIENCE↗

Reproducibility in G 0 W 0 calculations for solids

Ab initio many-body perturbation theory within the GW approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach, Kohn–Sham eigenenergies, generated from a DFT calculation with a strategically-chosen exchange–correlation functional “starting point”, are used to construct G and W, and then perturbatively corrected by the resultant GW self-energy. In practice, there are several ways to construct the GW self-energy, and these can lead to variations in predicted quasiparticle energies. For example, for ZnO and TiO 2 , the GW fundamental gaps reported in the literature can vary by more than 1 eV depending on the GW code used. In this work, we calculate and analyze GW quasiparticle (QP) energies of these and other systems with three different GW codes: BERKELEYGW, ABINIT and YAMBO. Through a systematic analysis of the GW implementation of these three codes, we identify the primary origin of major discrepancies between codes reported in prior literature to be the different implementations the Coulomb divergence in the Fock exchange term and the frequency integration scheme of the GW self-energy. We then eliminate these discrepancies by using common numerical methods and algorithms, demonstrating that the same quasiparticle energies for a given material can be obtained with different codes, within numerical differences ascribable to the technical details of the underling implementations. This work will be important for users and developers in assessing the precision of future GW applications and methods.

36 MATERIALS SCIENCE↗

Effects of oxygen on the tensile properties and fracture behavior of the Ta-10 W refractory alloy at quasi-static and impact strain rates

This study investigates effects of pre-charged oxygen at levels up to ∼1750 ppm on the tensile properties of the refractory alloy Ta-10 W. Tests were conducted at temperatures to 1100 °C and strain rates from quasi-static (∼10−3 s−1) to impact (∼103 s−1). At all temperatures, ductility decreased with increasing oxygen concentration and could be visually identified as a ductile-to-brittle transition (DBT). Additionally, for a given oxygen concentration, ductility was lower at impact strain rate than at quasi-static. The DBT was accompanied by a change from ductile transgranular to more brittle modes, intergranular and transgranular cleavage. The oxygen concentrations associated with the DBT depend on test temperature and strain rate. However, the transitions themselves are not sharp and cannot be defined as occurring at a specific oxygen concentration. At impact strain rates, ductility is relatively insensitive to test temperatures in the range 300–1100 °C with similar embrittling effects of oxygen; however, oxygen has a more severe embrittling effect at room temperature. This behavior is reversed at quasi-static strain rates where the embrittling effect of oxygen is more severe at elevated temperatures than at room temperature. It appears this difference is related to the kinetics of oxygen diffusion to grain boundaries and crack tips. Specimens that were not pre-charged with oxygen but tensile tested in various partial pressures of oxygen underwent dynamic embrittlement during the test, with the degree of embrittlement increasing as the partial pressure of oxygen in the environment increased. Consistent with such a mechanism, ductility increased with increasing strain rate for a given oxygen partial pressure, which would be the reverse if only intrinsic dislocation mobilities were controlling.

Miller, Roger [ORNL] (ORCID:0000000172155851)↗

Bulk synthesis of radiation resistant W – Ti – Cr – V compositionally complex alloys

Refractory compositionally complex alloys are candidate material systems for next generation advanced nuclear reactors. This work showcases the first successful bulk synthesis of low activation W–Ti based refractory compositionally complex alloys using arc melting and provides insights on using additive manufacturing for these compositions using directed energy deposition. Both techniques produce equiaxed grains composed of a tungsten matrix with Ti–V–Cr dendritic boundaries. The arc melted specimen possesses a multi-modal grain size distribution, while the directed energy deposition specimen possesses a more gaussian distribution of grain size. Both arc melted and directed energy deposition specimens demonstrate high thermal stability up to 900 °C, as well as promising radiation resistance with low loop formation and the presence of homogeneously distributed helium cavities maintaining small diameters at ≥10 dpa under simultaneous light (helium) and heavy (krypton) ion irradiation at 900 °C.

Arc melting (AM)↗