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At least 73 records · Page 4

Materials Data on W(BrO)2 by Materials Project

WO2Br2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one WO2Br2 sheet oriented in the (0, 0, 1) direction. W6+ is bonded to four O2- and two equivalent Br1- atoms to form distorted corner-sharing WBr2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.90–1.95 Å. Both W–Br bond lengths are 2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Br1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗

Investigation of Electrocatalytic CO 2 Reduction on MXene Materials via First-Principles Simulations

Computational studies of CO 2 reduction to yield various products were carried out on the basal plane and edges of different MXene materials. The impact of vacancies upon Mo 2 TiC 2 T x , W 2 TiC 2 T x , and Ti 3 C 2 T x (T x = O and OH) was also examined for both edge and basal sites. Initial calibrations were carried out to generate surfaces with optimal oxide/hydroxide ratios and proper termination sites upon which various vacancy sites were explored to ensure an accurate model of the surfaces’ resting states. From this work, Mo 2 TiC 2 O was determined to exhibit the lowest theoretical overpotential for methane as determined by volcano plot analyses. At a large enough vacancy concentration, the CO 2 reduction reaction (CO 2 RR) is predicted to outcompete the hydrogen evolution reaction (HER) as the predominant reaction on the surface. In conclusion, when examining the edge of Mo 2 TiC 2 O, stronger CO 2 binding was exhibited to such an extent that the reaction was predicted to terminate after the generation of formate on the edge.

Lund, Colton [Argonne National Laboratory (ANL), A↗

Materials Data on W(Br3N)2 by Materials Project

WBr6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four hexabromotungsten molecules.

36 MATERIALS SCIENCE↗

Simple Laser Communications Terminal for Downlink from Earth Orbit at Rates Exceeding 10 Gb/s

A compact, low-cost laser communications transceiver was prototyped for downlinking data at 10 Gb/s from Earth-orbiting spacecraft. The design can be implemented using flight-grade parts. With emphasis on simplicity, compactness, and light weight of the flight transceiver, the reduced-complexity design and development approach involves: 1. A high-bandwidth coarse wavelength division multiplexed (CWDM) (4 2.5 or 10-Gb/s data-rate) downlink transmitter. To simplify the system, emphasis is on the downlink. Optical uplink data rate is modest (due to existing and adequate RF uplink capability). 2. Highly simplified and compact 5-cm diameter clear aperture optics assembly is configured to single transmit and receive aperture laser signals. About 2 W of 4-channel multiplexed (1,540 to 1,555 nm) optically amplified laser power is coupled to the optical assembly through a fiber optic cable. It contains a highly compact, precision-pointing capability two-axis gimbal assembly to coarse point the optics assembly. A fast steering mirror, built into the optical path of the optical assembly, is used to remove residual pointing disturbances from the gimbal. Acquisition, pointing, and tracking are assisted by a beacon laser transmitted from the ground and received by the optical assembly, which will allow transmission of a laser beam. 3. Shifting the link burden to the ground by relying on direct detection optical receivers retrofitted to 1-m-diameter ground telescopes. 4. Favored mass and volume reduction over power-consumption reduction. The two major variables that are available include laser transmit power at either end of the link, and telescope aperture diameter at each end of the link. Increased laser power is traded for smaller-aperture diameters. 5. Use of commercially available spacequalified or qualifiable components with traceability to flight qualification (i.e., a flight-qualified version is commercially available). An example is use of Telecordia-qualified fiber optic communication components including active components (lasers, amplifiers, photodetectors) that, except for vacuum and radiation, meet most of the qualifications required for space. 6. Use of CWDM technique at the flight transmitter for operation at four channels (each at 2.5 Gb/s or a total of 10 Gb/s data rate). Applying this technique allows utilization of larger active area photodetectors at the ground station. This minimizes atmospheric scintillation/turbulence induced losses on the received beam at the ground terminal. 7. Use of forward-error-correction and deep-interleaver codes to minimize atmospheric turbulence effects on the downlink beam. Target mass and power consumption for the flight data transmitter system is less than 10 kg and approximately 60 W for the 400-km orbit (900-km slant range), and 12 kg and 120 W for the 2,000-km orbit (6,000-km slant range). The higher mass and power for the latter are the result of employing a higher-power laser only.

Kovalik, Joseph M.↗

Comparison of the Thermal Expansion Behavior of Several Intermetallic Silicide Alloys Between 293 and 1523 K

Thermal expansion measurements were conducted on hot-pressed CrSi(sub 2), TiSi(sub 2), W Si(sub 2) and a two-phase Cr-Mo-Si intermetallic alloy between 293 and 1523 K during three heat-cool cycles. The corrected thermal expansion, (L/L(sub 0)(sub thermal), varied with the absolute temperature, T, as (deltaL/L(sub 0)(sub thermal) = A(T-293)(sup 3) + B(T-293)(sup 2) + C(T-293) + D, where A, B, C and D are regression constants. Excellent reproducibility was observed for most of the materials after the first heat-up cycle. In some cases, the data from the first heatup cycle deviated from those determined in the subsequent cycles. This deviation was attributed to the presence of residual stresses developed during processing, which are relieved after the first heat-up cycle.

silicides↗

Materials Data on W(NCl3)2 by Materials Project

WCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four tungsten(vi) chloride molecules.

36 MATERIALS SCIENCE↗

Materials Data on W(OF)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

Materials Data on W(OF)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

Materials Data on W(SO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

Materials Data on W(S2N)2 by Materials Project

WS4N2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four sulfanide;tungsten molecules.

36 MATERIALS SCIENCE↗

Materials Data on W(S4Cl3)2 by Materials Project

WCl6(S)8 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two octasulfur molecules and two tungsten(vi) chloride molecules.

36 MATERIALS SCIENCE↗

Anomalies of 4d SpinG theories

Abstract We consider ’t Hooft anomalies of four-dimensional gauge theories whose fermion matter content admits Spin G (4) generalized spin structure, withGeither gauged or a global symmetry. We discuss methods to directly computew 2 ∪w 3 ’t Hooft anomalies involving Stiefel-Whitney classes of gauge and flavor symmetry bundles that such theories can have on non-spin manifolds, e.g.M 4 = ℂℙ 2 . Such anomalies have been discussed for SU(2) gauge theory with adjoint fermions, where they were shown to give an effect that was originally found in the Donaldson-Witten topological twist of$$ \mathcal{N} $$ N = 2 SYM theory. We directly compute these anomalies for a variety of theories, including generalGgauge theories with adjoint fermions, SU(2) gauge theory with fermions in general representations, and Spin(N) gauge theories with fundamental matter. We discuss aspects of matching these and other ’t Hooft anomalies in the IR phase where global symmetries are spontaneously broken, in particular for generalG gauge theory withN f adjoint Weyl fermions. For example, in the case ofN f = 2 we discuss anomaly matching in the IR phase consisting of$$ {h}_{G_{\textrm{gauge}}}^{\vee } $$ h G gauge ∨ copies of a ℂℙ 1 non-linear sigma model, including for thew 2 w 3 anomalies when formulated with$$ {\textrm{Spin}}_{\textrm{SU}{(2)}_{\textrm{global}}}(4) $$ Spin SU 2 global 4 structure.

Physics↗

Photometric Objects around Cosmic Webs (PAC) Delineated in a Spectroscopic Survey. I. Methods

We provide a method for estimating the projected density distribution ${\bar{n}}_{2}{w}_{p}({r}_{p})$ of photometric objects around spectroscopic objects in a spectroscopic survey. This quantity describes the distribution of photometric sources with certain physical properties (e.g., luminosity, mass, and color) around cosmic webs (PAC) traced by the spectroscopic objects. The method can make full use of current and future deep and wide photometric surveys to explore the formation of galaxies up to medium redshift (z s < 2) 3 with the aid of cosmological spectroscopic surveys that sample only a fairly limited species of objects (e.g., emission line galaxies). As an example, we apply the PAC method to the CMASS spectroscopic and HSC-SSP PDR2 photometric samples to explore the distribution of galaxies for a wide range of stellar masses from 10 9.0 to 10 12.0 M ⊙ around massive galaxies at z s ≈ 0.6. Using the abundance-matching method, we model ${\bar{n}}_{2}{w}_{p}({r}_{p})$ in N-body simulation using Markov chain Monte Carlo sampling, and we accurately measure the stellar–halo mass relation and stellar mass function for the whole mass range. We can also measure the conditional stellar mass function of satellites for central galaxies of different mass. The PAC method has many potential applications for studying the evolution of galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

Probing the Framework Metal Dependent Properties of Actinide-Centered Polyoxoalkoxide Sandwich-Type Complexes

Development of a simple and scalable synthesis of (TBA) 3 [W 5 O 18 MoNO] provides for the formation of the mixed-metal lacunary polyoxoalkoxide, (TBA) 2 [W 4 O 13 (OMe) 4 MoNO][Na(MeOH)]. This complex was used to synthesize a series of polyoxoalkoxide sandwich-type complexes with the general formula (TBA) 2 [M{W 4 O 13 (OMe) 4 MoNO} 2 ], where M = Zr(IV), Hf(IV), Th(IV), U(IV), and Np(IV). Compared to the analogous all-molybdenum complexes, the series have drastically different optical and redox properties. The results indicate that framework metal substitution acts as a tool for “orbital engineering”, with Density Functional Theory (DFT) calculations revealing that the major consequence of incorporation of tungsten into the complexes is localization of LUMO and LUMO+1 on the molybdenum centers remaining in the molecule. The change in the distribution of the frontier orbitals translates to discrepancies in the electronic properties of the series. Given the rarity of polyoxometalate complexes featuring a U(V) ion, one electron oxidation of (TBA) 2 [U(IV){W 4 O 13 (OMe) 4 MoNO} 2 ] was pursued. Isolation of the corresponding U(V) centered sandwich-type complex is reported, only the second example of U(V)-polyoxometalate complex described to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Sampling the Old and the New: Landing Site Proposals for the Dichotomy Boundary (6 S,210 W) and the Ares Vallis Headlands (2 S,18 W)

One of the goals of the Mars Pathfinder mission was to sample a diversity of rocks deposited by the Ares and Tiu Vallis floods. It was hoped that ancient highlands and younger lowlands material could be studied, as well as a diversity of rocks within these regions. Although Pathfinder found rocks that exhibited a number of textures and morphologies, several factors precluded the identification of a petrologic suite of rocks, if it was present. Namely among these were 1) The lack of geologic context for the rocks examined, 2) instrument limitations, and 3) pervasive dust and possible weathering finds. Based on the Pathfinder experience and incorporating recent results from Mars Global Surveyor and previous missions, two landing sites are proposed that can potentially overcome this problem and offer samples of ancient and recent Martian rock. The first site is at the dichotomy boundary, where ancient highlands and more recent lowlands meet. The second site is at the Ares Vallis headlands, where some of the source materials for the Pathfinder landing site may have been derived. Both of these sites meet the remote sensing and elevation constraints of the 2001 Lander mission but exhibit significant slopes and potential hazards in places. However, a properly placed ellipse can alleviate much of the concern, thereby offering two exciting sites that otherwise would not be chosen.

Bridges, N. T.↗

Electron acceleration at oblique angles via stimulated Raman scattering at laser irradiance >10 16 W cm –2 μm 2

The generation of hot, directional electrons via laser-driven stimulated Raman scattering (SRS) is a topic of great importance in inertial confinement fusion (ICF) schemes. Little recent research has been dedicated to this process at high laser intensity, in which back, side, and forward scatter simultaneously occur in high energy density plasmas, of relevance to, for example, shock ignition ICF. In this paper, we present an experimental and particle-in-cell (PIC) investigation of hot electron production from SRS in the forward and near-forward directions from a single speckle laser of wavelength λ 0 = 1.053μm, peak laser intensities in the range I 0 = 0.2–1.0×10 17 Wcm –2 and target electron densities between ne = 0.3–1.6% n c , where n c is the plasma critical density. As the intensity and density are increased, the hot electron spectrum changes from a sharp cutoff to an extended spectrum with a slope temperature T = 34 ± 1 keV and maximum measured energy of 350 keV experimentally. Multidimensional PIC simulations indicate that the high energy electrons are primarily generated from SRS-driven electron plasma wave phase fronts with k vectors angled ~50° with respect to the laser axis. These results are consistent with analytical arguments that the spatial gain is maximized at an angle which balances the tendency for the growth rate to be larger for larger scattered light wave angles until the kinetic damping of the plasma wave becomes important. The efficiency of generated high energy electrons drops significantly with a reduction in either laser intensity or target electron density, which is a result of the rapid drop in growth rate of Raman scattering at angles in the forward direction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Actinide complexes with Wells–Dawson polyoxometalates (part 2): californium

We report the first example of a polyoxometalate (POM) compound containing californium. Using a Wells–Dawson POM ligand, K 17 Cf(P 2 W 17 O 61 ) 2 ·2H 2 O was synthesized and characterized. Californium is the heaviest element ever crystalized with a POM. Significant solubility differences among the POM's f-element complexes were observed, enabling selective precipitation with separation factors rivaling liquid–liquid extraction.

and nuclear chemistry↗

Above-threshold ionization at laser intensity greater than 10 20 W / cm 2

Here we present experimental observation of above-threshold ionization (ATI) electrons produced by ionization of the neon K shell in a laser field where intensity exceeds 10 20 W/cm 2 . An array of plastic scintillating calorimeter detectors was used to measure the high-energy electrons at four angles in the laser forward direction. Coarse energy resolution was obtained using aluminum filters of several thicknesses to block lower-energy electrons. A threshold intensity around 2×10 20 W/cm 2 is observed for production of energetic ATI electrons in the laser forward direction, with maximum electron energy exceeding 10 MeV. L-shell electrons with energies <1.4 MeV are scattered farther forward along the laser direction than expected. We present comparisons of the measured total electron energies to the predictions of Monte Carlo models employing the ADK-PPT ionization model and the Augst barrier suppression ionization model.

74 ATOMIC AND MOLECULAR PHYSICS↗