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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl 2 and OsOCl 2

The van der Waals oxide dichlorides MOX 2 (M=V, Ta, Nb, Ru, and Os; X=halogen element), with different electronic densities, are attracting considerable attention. Ferroelectricity, spin-singlet formation, and orbital-selective Peierls phases were reported in this family with d 1 or d 2 electronic configurations, all believed to be caused by the strongly anisotropic electronic orbital degree of freedom. Here, using density functional theory and density matrix renormalization group methods, we investigate the electronic and magnetic properties of RuOCl 2 and OsOCl 2 with d 4 electronic configurations. Different from a previous study using VOI 2 with d 1 configuration, these systems with 4d4 or 5d4 do not exhibit a ferroelectric instability along the a axis. Due to the fully occupied dxy orbital in RuOCl 2 and OsOCl 2 , the Peierls instability distortion disappears along the b axis, leading to an undistorted Immm phase (No. 71). Furthermore, we observe strongly anisotropic electronic and magnetic structures along the a axis. For this reason, the materials of our focus can be regarded as “effective one-dimensional” systems even when they apparently have a dominant two-dimensional lattice geometry. The large crystal-field splitting energy (between dxz/yz and dxy orbitals) and large hopping between nearest-neighbor Ru and Os atoms suppresses the J = 0 singlet state in MOCl 2 (M=Ru or Os) with electronic density n = 4, resulting in a spin-1 system. Moreover, we find staggered antiferromagnetic order with π wave vector along the M-O chain direction (a axis) while the magnetic coupling along the b axis is weak. Based on Wannier functions from first-principles calculations, we calculated the relevant hopping amplitudes and crystal-field splitting energies of the t 2g orbitals for the Os atoms to construct a multiorbital Hubbard model for the M-O chains. Staggered AFM with ↑|-|↓-↑|-|↓ spin structure dominates in our density matrix renormalization group calculations, in agreement with density functional theory calculations. Our results for RuOCl 2 and OsOCl 2 provide guidance to experimentalists and theorists working on this interesting family of oxide dichlorides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Measurement of the production of a $W$ boson in association with a charmed hadron in $pp$ collisions at $\sqrt{s}$ = $\mathrm{13 TeV}$ with the ATLAS detector

The production of a $W$ boson in association with a single charm quark is studied using 140 fb –1 of $\sqrt{s}$ = $13$ $\mathrm{TeV}$ proton-proton collision data collected with the ATLAS detector at the Large Hadron Collider. The charm quark is tagged by the presence of a charmed hadron reconstructed with a secondary-vertex fit. The $W$ boson is reconstructed from the decay to either an electron or a muon and the missing transverse momentum present in the event. The charmed mesons reconstructed are D + → K – π + π + and D *+ → D 0 π + → (K – π + ) π + and the charge conjugate decays in the fiducial regions where $p$ T ($e,μ$) > 30 GeV, |$η(e,μ)$| < 2.5, $p$ T (D (*) ) > 8 GeV, and |$η$(D (*) )| < 2.2. The integrated and normalized differential cross sections as a function of the pseudorapidity of the lepton from the $W$ boson decay, and of the transverse momentum of the charmed hadron, are extracted from the data using a profile likelihood fit. The measured total fiducial cross sections are ${σ}_{fid}^{OS – SS}$ (W – + D + ) = 50.2 ± 0.2 ${(stat)}_{–2.3}^{+2.4}$(syst) pb, ${σ}_{fid}^{OS – SS}$ (W + + D – ) = 48.5 ± 0.2 ${(stat)}_{–2.2}^{+2.3}$(syst) pb, ${σ}_{fid}^{OS – SS}$ (W – + D *+ ) = 51.1 ± 0.4 ${(stat)}_{–1.8}^{+1.9}$(syst) pb, ${σ}_{fid}^{OS – SS}$ (W + + D *– ) = 50.0 ± 0.4 ${(stat)}_{–1.8}^{+1.9}$(syst) pb. Results are compared with the predictions of next-to-leading-order quantum chromodynamics calculations performed using state-of-the-art parton distribution functions. Additionally, the ratio of charm to anticharm production cross sections is studied to probe the $s$-$\bar{s}$ quark asymmetry. The ratio is found to be ${R}_{c}^{±}$= 0.971 ± 0.006 (stat) ± 0.011 (syst). The ratio and cross-section measurements are consistent with the predictions obtained with parton distribution function sets that have a symmetric $s$-$\bar{s}$ sea, indicating that any $s$-$\bar{s}$ asymmetry in the Bjorken-x region relevant for this measurement is small.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Dynamic Mooring Field Experiment and Design of a Wave Energy Converter Platform Test System

Abstract This study evaluated a multi-catenary spread mooring system design of a mobile ocean test berth for wave energy converters (WECs), the Ocean Sentinel (OS) instrumentation buoy, through dynamic simulation, numerical analysis, and comparison with measured field motion data of the OS off the OR coast. First, the accuracy of the numerical employed model based on a fully-coupled method of the OS and its mooring lines was validated by comparing predicted mooring tensions to the field measurements. Then, the anchor movability, fatigue damage, and extreme mooring tension of the OS mooring system were analyzed to assess survivability. Field test results show that the numerical model provided accurate predictions of mooring tensions even under environmental conditions of strong wind, current, and waves. Factors affecting the accuracy are discussed. One mooring anchor was shown to have moved significantly during the ocean field test. Mooring fatigue damage was calculated for different levels of sea states. Design strengths of the mooring lines were calculated and analyzed.

Engineering↗
DOE OSTI2021

Ferrotorryweiserite, Rh 5 Fe 10 S 16 , a New Mineral Species from the Sisim Placer Zone, Eastern Sayans, Russia, and the Torryweiserite–Ferrotorryweiserite Series

Ferrotorryweiserite, Rh 5 Fe 10 S 16 , occurs as small grains (≤20 µm) among droplet-like inclusions (up to 50 μm in diameter) of platinum-group minerals (PGM), in association with oberthürite or Rh-bearing pentlandite, laurite, and a Pt-Pd-Fe alloy (likely isoferroplatinum and Fe-Pd-enriched platinum), hosted by placer grains of Os-Ir alloy (≤0.5 mm) in the River Ko deposit. The latter is a part of the Sisim placer zone, which is likely derived from ultramafic units of the Lysanskiy layered complex, southern Krasnoyarskiy kray, Russia. The mineral is opaque, gray to brownish gray in reflected light, very weakly bireflectant, not pleochroic to weakly pleochroic (grayish to light brown tints), and weakly anisotropic. The calculated density is 5.93 g·cm –3 . Mean results (and ranges) of four WDS analyses are: Ir 18.68 (15.55–21.96), Rh 18.34 (16.32–20.32), Pt 0.64 (0.19–1.14), Ru 0.03 (0.00–0.13), Os 0.07 (0.02–0.17), Fe 14.14 (13.63–14.64), Ni 13.63 (12.58–14.66), Cu 4.97 (3.42–6.41), Co 0.09 (0.07–0.11), S 29.06 (28.48–29.44), and total 99.66 wt.%. They correspond to the following formula calculated for a total of 31 atoms per formula unit: (Rh 3.16 Ir 1.72 Pt 0.06 Ru 0.01 Os 0.01 ) Σ 4.95 (Fe 4.48 Ni 4.11 Cu 1.38 Co 0.03 ) Σ10.00 S 16.05 . The results of synchrotron micro-Laue diffraction studies indicate that ferrotorryweiserite is trigonal; its probable space group is $R\bar{3}m$ (#166) based on its Ni-analog, torryweiserite. The unit-cell parameters refined from 177 reflections are a = 7.069 (2) Å, c = 34.286 (11) Å, V = 1484 (1) Å 3 , and Z = 3. The c:a ratio is 4.8502. The strongest eight peaks in the X-ray diffraction pattern derived from results of micro-Laue diffraction study [d in Å(hkil)(I)] are 2.7950 ($20\bar{2}5$) (100); 5.7143 (0006) (60); 1.7671 ($22\bar{4}0$) (44.4); 3.0486 ($20\bar{2}1$) (39.4); 5.7650 ($10\bar{1}2$) (38.6); 2.5956 ($20\bar{2}7$) (37.8); 3.0058 ($11\bar{2}6$) (36.5); and 1.5029 ($4\bar{2}\bar{2}12$) (35.3). Ferrotorryweiserite and the associated PGM crystallized from microvolumes of residual melt at late stages of crystallization of grains of Os- and Ir-dominant alloys occurred in lode zones of chromitites of the Lysanskiy layered complex. In a particular case, the residual melt is disposed peripherally around a core containing a disequilibrium association of magnesian olivine (Fo 72.9–75.6 ) and albite (Ab 81.6–86.4 ), with the development of skeletal crystals of titaniferous augite: Wo 40.8–43.2 En 26.5–29.3 Fs 20.3–22.6 Aeg 6.9–9.5 (2.82–3.12 wt.% TiO 2 ). Ferrotorryweiserite represents the Fe-dominant analog of torryweiserite. We also report occurrences of ferrotorryweiserite in the Marathon deposit, Coldwell Complex, Ontario, Canada, and infer the existence of the torryweiserite–ferrotorryweiserite solid solution in other deposits and complexes.

58 GEOSCIENCES↗
DOE OSTI2020

Materials Data on UB2Os3 by Materials Project

UOs3B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U6+ is bonded to twelve Os2- atoms to form UOs12 cuboctahedra that share corners with twelve equivalent UOs12 cuboctahedra, edges with six equivalent UOs12 cuboctahedra, edges with twelve equivalent BOs6 pentagonal pyramids, faces with two equivalent UOs12 cuboctahedra, and faces with six equivalent BOs6 pentagonal pyramids. There are four shorter (3.15 Å) and eight longer (3.16 Å) U–Os bond lengths. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted square co-planar geometry to four equivalent U6+ and four equivalent B atoms. All Os–B bond lengths are 2.19 Å. In the second Os2- site, Os2- is bonded in a distorted square co-planar geometry to four equivalent U6+ and four equivalent B atoms. All Os–B bond lengths are 2.19 Å. B is bonded to six Os2- atoms to form distorted BOs6 pentagonal pyramids that share corners with six equivalent BOs6 pentagonal pyramids, edges with six equivalent UOs12 cuboctahedra, edges with three equivalent BOs6 pentagonal pyramids, faces with three equivalent UOs12 cuboctahedra, and faces with two equivalent BOs6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UOs2 by Materials Project

UOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U4+ is bonded in a 12-coordinate geometry to twelve equivalent Os2- atoms. All U–Os bond lengths are 3.12 Å. Os2- is bonded to six equivalent U4+ and six equivalent Os2- atoms to form a mixture of face, edge, and corner-sharing OsU6Os6 cuboctahedra. All Os–Os bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfOs by Materials Project

OsHf is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Os atoms. All Hf–Os bond lengths are 2.82 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpOs2 by Materials Project

NpOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Np4+ is bonded in a 12-coordinate geometry to twelve equivalent Os2- atoms. All Np–Os bond lengths are 3.10 Å. Os2- is bonded to six equivalent Np4+ and six equivalent Os2- atoms to form a mixture of face, edge, and corner-sharing OsNp6Os6 cuboctahedra. All Os–Os bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Os2 by Materials Project

Os2Si3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 7-coordinate geometry to seven Si+1.33+ atoms. There are a spread of Os–Si bond distances ranging from 2.39–2.54 Å. In the second Os2- site, Os2- is bonded to six Si+1.33+ atoms to form distorted edge-sharing OsSi6 octahedra. There are a spread of Os–Si bond distances ranging from 2.36–2.49 Å. In the third Os2- site, Os2- is bonded in a 8-coordinate geometry to eight Si+1.33+ atoms. There are a spread of Os–Si bond distances ranging from 2.41–2.81 Å. There are three inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded in a 4-coordinate geometry to four Os2- atoms. In the second Si+1.33+ site, Si+1.33+ is bonded in a 5-coordinate geometry to five Os2- atoms. In the third Si+1.33+ site, Si+1.33+ is bonded in a distorted pentagonal planar geometry to five Os2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Os2 by Materials Project

Os2Si3 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 8-coordinate geometry to eight Si+1.33+ atoms. There are four shorter (2.46 Å) and four longer (2.61 Å) Os–Si bond lengths. In the second Os2- site, Os2- is bonded in a 6-coordinate geometry to six Si+1.33+ atoms. There are four shorter (2.33 Å) and two longer (2.65 Å) Os–Si bond lengths. In the third Os2- site, Os2- is bonded in a 6-coordinate geometry to eight Si+1.33+ atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.89 Å. There are two inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded in a distorted pentagonal planar geometry to five Os2- atoms. In the second Si+1.33+ site, Si+1.33+ is bonded in a 5-coordinate geometry to five Os2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThOs2 by Materials Project

ThOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Th4+ is bonded in a 12-coordinate geometry to twelve equivalent Os2- atoms. All Th–Os bond lengths are 3.21 Å. Os2- is bonded to six equivalent Th4+ and six equivalent Os2- atoms to form a mixture of corner, edge, and face-sharing OsTh6Os6 cuboctahedra. All Os–Os bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Os by Materials Project

Nb3Os crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Os atoms. Both Nb–Nb bond lengths are 2.59 Å. All Nb–Os bond lengths are 2.90 Å. Os is bonded to twelve equivalent Nb atoms to form a mixture of face and edge-sharing OsNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn15Os3O14 by Materials Project

Os3Sn15O14 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six Sn+2.27+ atoms to form OsSn6 octahedra that share corners with four OsSn6 octahedra and corners with four OSn4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Os–Sn bond distances ranging from 2.60–2.65 Å. In the second Os2- site, Os2- is bonded to six Sn+2.27+ atoms to form OsSn6 octahedra that share corners with two equivalent OsSn6 octahedra and corners with seven OSn4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Os–Sn bond distances ranging from 2.57–2.63 Å. In the third Os2- site, Os2- is bonded to six Sn+2.27+ atoms to form OsSn6 octahedra that share corners with two equivalent OsSn6 octahedra, corners with six OSn4 tetrahedra, and an edgeedge with one OSn4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Os–Sn bond distances ranging from 2.60–2.67 Å. There are eleven inequivalent Sn+2.27+ sites. In the first Sn+2.27+ site, Sn+2.27+ is bonded in a 4-coordinate geometry to two Os2- and two O2- atoms. There are one shorter (2.15 Å) and one longer (2.35 Å) Sn–O bond lengths. In the second Sn+2.27+ site, Sn+2.27+ is bonded in a 5-coordinate geometry to one Os2- and four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.09–2.35 Å. In the third Sn+2.27+ site, Sn+2.27+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.12 Å) Sn–O bond lengths. In the fourth Sn+2.27+ site, Sn+2.27+ is bonded in a 4-coordinate geometry to two Os2- and two O2- atoms. There are one shorter (2.19 Å) and one longer (2.39 Å) Sn–O bond lengths. In the fifth Sn+2.27+ site, Sn+2.27+ is bonded in a 5-coordinate geometry to one Os2- and four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.34 Å. In the sixth Sn+2.27+ site, Sn+2.27+ is bonded in a 3-coordinate geometry to one Os2- and three O2- atoms. There are two shorter (2.13 Å) and one longer (2.18 Å) Sn–O bond lengths. In the seventh Sn+2.27+ site, Sn+2.27+ is bonded in a 5-coordinate geometry to one Os2- and four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.35 Å. In the eighth Sn+2.27+ site, Sn+2.27+ is bonded in a 5-coordinate geometry to one Os2- and four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.30 Å. In the ninth Sn+2.27+ site, Sn+2.27+ is bonded in a 5-coordinate geometry to one Os2- and four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.28 Å. In the tenth Sn+2.27+ site, Sn+2.27+ is bonded in a 4-coordinate geometry to one Os2- and three O2- atoms. There are one shorter (2.09 Å) and two longer (2.11 Å) Sn–O bond lengths. In the eleventh Sn+2.27+ site, Sn+2.27+ is bonded in a 4-coordinate geometry to one Os2- and three O2- atoms. There are two shorter (2.06 Å) and one longer (2.11 Å) Sn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn+2.27+ atoms to form distorted OSn4 tetrahedra that share corners with four OsSn6 octahedra and corners with three OSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–64°. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Sn+2.27+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.27+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.27+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.27+ atoms. In the sixth O2- site, O2- is bonded to four Sn+2.27+ atoms to form distorted OSn4 tetrahedra that share corners with four OsSn6 octahedra and an edgeedge with one OsSn6 octahedra. The corner-sharing octahedra tilt angles range from 50–70°. In the seventh O2- site, O2- is bonded to four Sn+2.27+ atoms to form distorted OSn4 tetrahedra that share corners with three OsSn6 octahedra and corners with five OSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sn+2.27+ atoms. In the ninth O2- site, O2- is bonded to four Sn+2.27+ atoms to form distorted OSn4 tetrahedra that share corners with three OsSn6 octahedra and corners with five OSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.27+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuOs2 by Materials Project

PuOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pu4+ is bonded in a 12-coordinate geometry to twelve equivalent Os2- atoms. All Pu–Os bond lengths are 3.09 Å. Os2- is bonded to six equivalent Pu4+ and six equivalent Os2- atoms to form a mixture of edge, face, and corner-sharing OsPu6Os6 cuboctahedra. All Os–Os bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Sb3Os)4 by Materials Project

NdOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two neodymium molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.65 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.95 Å) and one longer (3.04 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Os by Materials Project

Cr3Os crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Os atoms. Both Cr–Cr bond lengths are 2.32 Å. All Cr–Os bond lengths are 2.60 Å. Os is bonded to twelve equivalent Cr atoms to form a mixture of edge and face-sharing OsCr12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Sb3Os)4 by Materials Project

PrOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two praseodymium molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.65 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(OsO3)2 by Materials Project

KOs2O6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with twelve equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 70°. All K–O bond lengths are 3.16 Å. Os+5.50+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent KO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. All Os–O bond lengths are 1.93 Å. O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Os+5.50+ atoms.

36 MATERIALS SCIENCE↗