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At least 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YMg30CdO32 by Materials Project

Mg30YCdO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.17 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.19 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.13–2.21 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.16 Å) and four longer (2.17 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.23 Å) and two longer (2.24 Å) Y–O bond lengths. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.32 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to five Mg and one Cd atom to form a mixture of corner and edge-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.21 Å) and two longer (2.22 Å) O–Mg bond lengths. In the seventh O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The O–Mg bond length is 2.01 Å. In the eighth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of O–Mg bond distances ranging from 2.01–2.19 Å. In the ninth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.19 Å. In the twelfth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.13 Å) and two longer (2.19 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Cd7S10 by Materials Project

Na6Cd7S10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six CdS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, a cornercorner with one CdS4 trigonal pyramid, edges with four NaS6 octahedra, edges with four CdS4 tetrahedra, and edges with two equivalent NaS5 trigonal bipyramids. There are a spread of Na–S bond distances ranging from 2.89–3.26 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four CdS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, a cornercorner with one CdS4 trigonal pyramid, edges with four NaS6 octahedra, edges with two equivalent NaS5 square pyramids, and edges with six CdS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.80–3.16 Å. In the third Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with five CdS4 tetrahedra, corners with three NaS5 trigonal bipyramids, edges with two equivalent NaS6 octahedra, edges with two equivalent CdS4 tetrahedra, edges with three NaS5 trigonal bipyramids, and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Na–S bond distances ranging from 2.75–3.05 Å. In the fourth Na1+ site, Na1+ is bonded to five S2- atoms to form NaS5 square pyramids that share corners with five CdS4 tetrahedra, corners with three NaS5 trigonal bipyramids, edges with two equivalent NaS6 octahedra, edges with two equivalent NaS5 square pyramids, edges with three CdS4 tetrahedra, an edgeedge with one NaS5 trigonal bipyramid, and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Na–S bond distances ranging from 2.78–2.91 Å. In the fifth Na1+ site, Na1+ is bonded to five S2- atoms to form NaS5 trigonal bipyramids that share corners with two equivalent NaS6 octahedra, a cornercorner with one NaS5 square pyramid, corners with three CdS4 tetrahedra, corners with four NaS5 trigonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, edges with three CdS4 tetrahedra, edges with two NaS5 trigonal bipyramids, and edges with two equivalent CdS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–S bond distances ranging from 2.81–3.26 Å. In the sixth Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with two equivalent NaS6 octahedra, corners with two equivalent NaS5 square pyramids, corners with three CdS4 tetrahedra, corners with three NaS5 trigonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, an edgeedge with one NaS5 square pyramid, edges with three CdS4 tetrahedra, an edgeedge with one NaS5 trigonal bipyramid, and edges with two equivalent CdS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Na–S bond distances ranging from 2.73–3.34 Å. There are seven inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent NaS5 square pyramids, corners with four CdS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, corners with two CdS4 trigonal pyramids, an edgeedge with one NaS6 octahedra, an edgeedge with one CdS4 tetrahedra, and edges with four NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Cd–S bond distances ranging from 2.59–2.62 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with four CdS4 tetrahedra, corners with four NaS5 trigonal bipyramids, corners with two CdS4 trigonal pyramids, an edgeedge with one NaS6 octahedra, edges with two equivalent NaS5 square pyramids, an edgeedge with one CdS4 tetrahedra, and edges with two equivalent NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are a spread of Cd–S bond distances ranging from 2.57–2.64 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent NaS6 octahedra, a cornercorner with one NaS5 square pyramid, corners with four CdS4 tetrahedra, a cornercorner with one NaS5 trigonal bipyramid, corners with two equivalent CdS4 trigonal pyramids, edges with three NaS6 octahedra, and an edgeedge with one NaS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cd–S bond distances ranging from 2.53–2.65 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with six CdS4 tetrahedra, corners with two NaS5 trigonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, edges with three NaS6 octahedra, and an edgeedge with one NaS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are three shorter (2.59 Å) and one longer (2.61 Å) Cd–S bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent NaS5 square pyramids, corners with four CdS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, corners with three CdS4 trigonal pyramids, edges with two equivalent NaS6 octahedra, and an edgeedge with one NaS5 square pyramid. The corner-sharing octahedra tilt angles range from 16–56°. There are a spread of Cd–S bond distances ranging from 2.48–2.67 Å. In the sixth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 trigonal pyramids that share a cornercorner with one NaS6 octahedra, corners with five CdS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, and edges with four NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Cd–S bond distances ranging from 2.48–2.88 Å. In the seventh Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 trigonal pyramids that share a cornercorner with one NaS6 octahedra, corners with six CdS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, edges with two equivalent NaS5 square pyramids, and edges with two equivalent NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are three shorter (2.53 Å) and one longer (3.02 Å) Cd–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and three Cd2+ atoms to form distorted SNa4Cd3 pentagonal bipyramids that share corners with four SNa2Cd3 trigonal bipyramids, edges with two equivalent SNa4Cd3 pentagonal bipyramids, edges with two equivalent SNa2Cd3 trigonal bipyramids, and a faceface with one SNa3Cd2 trigonal bipyramid. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cd2+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cd2+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cd2+ atoms. In the fifth S2- site, S2- is bonded to three Na1+ and two Cd2+ atoms to form distorted SNa3Cd2 trigonal bipyramids that share corners with four SNa3Cd3 octahedra, corners with two equivalent SNa4Cd3 pentagonal bipyramids, corners with two equivalent SNa3Cd2 square pyramids, corners with four SNa2Cd3 trigonal bipyramids, and a faceface with one SNa4Cd3 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–64°. In the sixth S2- site, S2- is bonded to three Na1+ and three Cd2+ atoms to form SNa3Cd3 octahedra that share a cornercorner with one SNa3Cd2 square pyramid, corners with four SNa2Cd3 trigonal bipyramids, and edges with four SNa3Cd3 octahedra. In the seventh S2- site, S2- is bonded to three Na1+ and two equivalent Cd2+ atoms to form SNa3Cd2 square pyramids that share a cornercorner with one SNa3Cd3 octahedra, corners with four SNa2Cd3 trigonal bipyramids, edges with two equivalent SNa3Cd3 octahedra, and edges with two equivalent SNa3Cd2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the eighth S2- site, S2- is bonded to three Na1+ and three Cd2+ atoms to form distorted SNa3Cd3 octahedra that share corners with four SNa2Cd3 trigonal bipyramids, edges with four SNa3Cd3 octahedra, and edges with two equivalent SNa3Cd2 square pyramids. In the ninth S2- site, S2- is bonded to two Na1+ and three Cd2+ atoms to form SNa2Cd3 trigonal bipyramids that share corners with two equivalent SNa3Cd3 octahedra, corners with two equivalent SNa4Cd3 pentagonal bipyramids, corners with two equivalent SNa3Cd2 square pyramids, corners with two equivalent SNa2Cd3 trigonal bipyramids, and an edgeedge with one SNa2Cd3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. In the tenth S2- site, S2- is bonded to two Na1+ and three Cd2+ atoms to form SNa2Cd3 trigonal bipyramids that share corners with two equivalent SNa3Cd3 octahedra, corners with four SNa2Cd3 trigonal bipyramids, edges with two equivalent SNa4Cd3 pentagonal bipyramids, and an edgeedge with one SNa2Cd3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSO5 by Materials Project

CdSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with two equivalent CdO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cd–O bond distances ranging from 2.28–2.32 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Inclusion Complexes of a Metastable‐State Photoacid with High Acidity and Chemical Stability

Abstract Metastable‐state merocyanine photoacids (MCHs) have been widely applied to various chemical, material and biomedical areas to drive or control chemical processes with light. In this work, stoichiometry and association constants have been determined for inclusion complexes of a photoacid MCH1 ((E)‐3‐(2‐(2‐hydroxystyryl)‐3,3‐dimethyl‐3H‐indol‐1‐ium‐1‐yl)propane‐1‐sulfonate) withβ‐cyclodextrin (β‐CD), 2‐hydroxypropyl‐β‐CD (HP‐β‐CD),γ‐CD and HP‐γ‐CD by means of UV‐Vis absorption spectroscopic titrations. The inclusion complexes were studied to enhance acidity and chemical stability. Kinetic study showed that CDs stabilized the acidic metastable state and slowed its thermal relaxation. The acidity of the ground and metastable state (pK a GS and pK a MS ) increased upon addition of CDs. The pK a MS of [MCH1 ⋅ (γ‐CD) 2 ] is as low as 0.92 in comparison with 2.24 for MCH1, which is close to the lowest pK a MS values (1.20 and 1.03) reported previously, in which case the MCH1 was structurally modified with alkylammonium side chains. Addition of CDs also significantly enhanced the chemical stability of MCH1 against hydrolysis, which is one of the major concerns for the application of MCHs. In particular, the addition of HP‐β‐CD increased the half‐life of MCH1 in aqueous solution more than four‐fold. Moreover, the quantum chemical calculations confirmed the stoichiometry and analyzed the binding sites and hydrogen bonds of the inclusion complexes.

Chemistry↗
DOE OSTI2024

Serendipita indica Drives Sulfur-Related Microbiota in Enhancing Growth of Hyperaccumulator Sedum alfredii and Facilitating Soil Cadmium Remediation

Endophytic fungus Serendipita indica can bolster plant growth and confer protection against various biotic and abiotic stresses. However, S. indica -reshaped rhizosphere microecology interactions and root-soil interface processes in situ at the submicrometer scale remain poorly understood. Here, we combined amplicon sequencing and high-resolution nano X-ray fluorescence (nano-XRF) imaging of the root-soil interface to reveal cadmium (Cd) rhizosphere processes. S. indica can successfully colonize the roots of Sedum alfredii Hance, which induces a remarkable increase in shoot biomass by 211.32% and Cd accumulation by 235.72%. Nano-XRF images showed that S. indica colonization altered the Cd distribution in the rhizosphere and facilitated the proximity of more Cd and sulfur (S) to enter the roots and transport to the shoot. Furthermore, the rhizosphere-enriched microbiota demonstrated a more stable network structure after the S. indica inoculation. Keystone species were strongly associated with growth promotion and Cd absorption. For example, Comamonadaceae are closely related to the organic acid cycle and S bioavailability, which could facilitate Cd and S accumulation in plants. Meanwhile, Sphingomonadaceae could release auxin and boost plant biomass. In summary, we construct a mutualism system for beneficial fungi and hyperaccumulation plants, which facilitates high-efficient remediation of Cd-contaminated soils by restructuring the rhizosphere microbiota.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Studying local Berry curvature in 2H-WSe 2 by circular dichroism photoemission utilizing crystal mirror plane

It was recently reported that circular dichroism in angle-resolved photoemission spectroscopy (CD-ARPES) can be used to observe the Berry curvature in 2H-WSe 2 . In that study, the mirror plane of the experiment was intentionally set to be perpendicular to the crystal mirror plane, such that the Berry curvature becomes a symmetric function about the experimental mirror plane. In the present study, we performed CD-ARPES on 2H-WSe 2 with the crystal mirror plane taken as the experimental mirror plane. Within such an experimental constraint, two experimental geometries are possible for CD-ARPES. The Berry curvature distributions for the two geometries are expected to be antisymmetric about the experimental mirror plane and exactly opposite to each other. Our experimental CD intensities taken with the two geometries were found to be almost opposite near the corners of the 2D projected hexagonal Brillouin zone (BZ) and were almost identical near the center of the BZ. This observation is well explained by taking the Berry curvature or the atomic orbital angular momentum (OAM) into account. The Berry curvature (or OAM) contribution to the CD intensities can be successfully extracted through a comparison of the CD-ARPES data for the two experimental geometries. Thus, the CD-ARPES experimental procedure described provides a method for mapping Berry curvature in the momentum space of topological materials, such as Weyl semimetals.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Monocrystalline 1.7-eV MgCdTe solar cells

Monocrystalline 1.7-eV Mg 0.13 Cd 0.87 Te/Mg x Cd 1-x Te (x > 0.13) double-heterostructure (DH) solar cells with varying Mg composition in the barrier layers are grown by molecular beam epitaxy. Furthermore, a Mg 0.13 Cd 0.87 Te/Mg 0.37 Cd 0.63 Te DH solar cell featuring abrupt interfaces between barriers and absorber and the addition of a SiO 2 anti-reflective coating demonstrates open-circuit voltage (V OC ), short-circuit current density (J SC ), fill factor (FF), and device active-area efficiencies up to 1.129 V, 17.3 mA/cm 2 , 77.7% and 15.2%, respectively. The V OC and FF vary oppositely with the Mg x Cd 1-x Te barrier height indicating an optimal design of the MgCdTe DHs as a tradeoff between carrier confinement and carrier transport. Temperature-dependent V OC measurements reveal the majority of carrier recombination in the devices occurs outside the DHs, in the a-Si:H hole-contact layer and at the interface between the a-Si:H layer and the Mg x Cd 1-x Te top barrier at room temperature. Simulation results for the device with the highest efficiency show that the p-type a-Si:H layer and Mg 0.37 Cd 0.63 Te top barrier contribute 1.3 mA/cm 2 and 2.4 mA/cm 2 J SC loss, respectively.

14 SOLAR ENERGY↗
DOE OSTI2025

Data from: Short-Term Inhibition and Long-Term Enhancement of IrreversibleTrace Metal Binding to Goethite in Multi-Metal Systems

These files include the data used in all figures from the following paper: Short-Term Inhibition and Long-Term Enhancement of Irreversible Trace Metal Binding to Goethite in Multi-Metal Systems Below is a brief description of each of the figures and associated data. Fig 1. Ni adsorption isotherms to goethite in the presence and absence of Zn and Cd Fig 2. % of Ni, Zn, and Cd exchanged as a function of time in isotope exchange experiments conducted after 2 days, 30 days, and 60 days aging. Fig. 3. This shows the % of Ni, Cd, and Zn in single metal and mixed metal systems that is non-exchangeable, both in units of % non-exchangeable and in micromoles of metal per gram of goethite. Fig. 4. Particle size distributions of Ni-Zn and Ni-Cd systems after aging. Fig 5. Ni and Zn XANES fits for Ni-Cd and Ni-Zn systems after 30 and 60 days aging. Linear combination fits were performed between freshly adsorbed and incorporated phases (synthesized as Ni- or Zn-substituted goethite) to determine the proportions of each. Figure S1. Dissolved Metal Concentrations at the Start of Isotope Exchange Figure S2. Reactor pH with Aging Figure S3. Dissolved Cd and Ni Concentrations during Isotope Exchange Figure S4. Dissolved Zn and Ni Concentrations during Isotope Exchange Figure S5. Tracer Mole Fractions in Ni-Zn Isotope Exchange Experiments Figure S6. Tracer Mole Fractions in Ni-Cd Isotope Exchange Experiments

58 GEOSCIENCES↗
NASA NTRS1991

Effects of systemic carbidopa on dopamine synthesis in rat hypothalamus and striatum

Significant concentrations of carbidopa (CD) were found in rat hypothalamus, striatum, and in striatal microdialysis efflux after intraperitoneal administration of the drug. Efflux levels peaked one hour after administration of 100 mg/kg at 0.37 microg/kg or about 2 percent of serum levels. Concurrent CD levels in hypothalamus and striatum were about 2.5 percent and 1.5 percent, respectively, of corresponding serum levels. Levels of dopamine and its principal metabolites in striatal efflux were unaffected. The removal of the brain blood by saline perfusion decreased the striatal and hypothalamic CD concentrations only by 33 percent and 16 percent, respectively. In other rats receiving both CD and levodopa (LD), brain L-dopa, dopamine, and 3,4-dihydroxyphenvlacetic acid (DOPAC) levels after one hour tended to be proportionate to LD dose. When the LD dose remained constant, increasing the CD dose dose-dependently enhanced L-dopa levels in the hypothalamus and striatum. However, dopamine levels did not increase but, in contrast, decreased dose-dependently (although significantly only in the hypothalamus). CD also caused dose-dependent decrease in striatal 3-O-methyldopa (3-OMD) and in striatal and hypothalamic homovanillic acid (HVA), when the LD dose was 50 mg/kg. We conclude that, at doses exceedimg 50 mg/kg, sufficient quantities of CD enter the brain to inhibit dopamine formation, especially in the hypothalamus. Moreover, high doses of LD/CD, both of which are themselves catechols, can inhibit the O-methylation of brain catecholamines formed from the LD.

Kaakkola, S.↗
NASA NTRS1992

Effects of systemic carbidopa on dopamine synthesis in rat hypothalamus and striatum

Significant concentrations of carbidopa (CD) were found in rat hypothalamus, striatum, and in striatal microdialysis efflux after intraperitoneal administration of the drug. Efflux levels peaked one hour after administration of 100 mg/kg at 0.37 micrograms/ml, or about 2% of serum levels. Concurrent CD levels in hypothalamus and striatum were about 2.5% and 1.5%, respectively, of corresponding serum levels. Levels of dopamine and its principal metabolites in striatal efflux were unaffected. The removal of the brain blood by saline perfusion decreased the striatal and hypothalamic CD concentrations only by 33% and 16%, respectively. In other rats receiving both CD and levodopa (LD), brain L-dopa, dopamine and 3,4-dihydroxyphenylacetic acid (DOPAC) levels after one hour tended to be proportionate to LD dose. When the LD dose remained constant, increasing the CD dose dose-dependently enhanced L-dopa levels in the hypothalamus and striatum. However dopamine levels did not increase but, in contrast, decreased dose-dependently (although significantly only in the hypothalamus). CD also caused dose-dependent decrease in striatal 3-O-methyldopa (3-OMD) and in striatal and hypothalamic homovanillic acid (HVA), when the LD dose was 50 mg/kg. We conclude that, at doses exceeding 50 mg/kg, sufficient quantities of CD enter the brain to inhibit dopamine formation, especially in the hypothalamus. Moreover, high doses of LD/CD, both of which are themselves catechols, can inhibit the O-methylation of brain catecholamines formed from the LD.

NASA Discipline Regulatory Physiology↗
NASA NTRS2009

Narrow Radiative Recombination Continua: A Signature of Ions Crossing the Contact Discontinuity of Astrophysical Shocks

X-rays from planetary nebulae (PNs) are believed to originate from a shock driven into the fast stellar wind (v ~ 1000 kilometers per second) as it collides with an earlier circumstellar slow wind (v ~ 10 kilometers per second). In theory, the shocked fast wind (hot hubble) and the ambient cold nebula can remain separated by magnetic fields along a surface referred to as the contact discontinuity (CD) that inhibits diffusion and heat conduction. The CD region is extremely difficult to probe directly owing to its small size and faint emission. This has largely left the study of CDs, stellar-shocks, and the associated micro-physics in the realm of theory. This paper presents spectroscopic evidence for ions from the hot bubble (kT approximately equal to 100 eV) crossing the CD and penetrating the cold nebular gas (kT approximately equal to 1 eV). Specifically, a narrow radiative recombination continuum (RRC) emission feature is identified in the high resolution X-ray spectrum of the PN BD+30degree3639 indicating bare C VII ions are recombining with cool electrons at kT(sub e) = 1.7 plus or minus 1.3 eV. An upper limit to the flux of the narrow RRC of H-like C VI is obtained as well. The RRCs are interpreted as due to C ions from the hot bubble of BD+30degree3639 crossing the CD into the cold nebula, where they ultimately recombine with its cool electrons. The RRC flux ratio of C VII to C VI constrains the temperature jump across the CD to deltakT greater than 80 eV, providing for the first time direct evidence for the stark temperature disparity between the two sides of an astrophysical CD, and constraining the role of magnetic fields and heat conduction accordingly. Two colliding-wind binaries are noted to have similar RRCs suggesting a temperature jump and CD crossing by ions may be common feature of stellar wind shocks.

Behar, Ehud↗
DOE OSTI2025

Cluster Dynamics Modeling Needs for the Advanced Materials and Manufacturing Technologies Program

This milestone report aims to identify and assess the cluster dynamics (CD) modeling requirements within the Department of Energy's Office of Nuclear Energy (DOE-NE) Advanced Materials and Manufacturing Technologies (AMMT) program and to communicate these needs to the DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. The goal is to ensure NEAMS is well-informed about the CD modeling requirements to support AMMT's mission of accelerating the development, qualification, demonstration, and deployment of advanced structural materials and manufacturing for nuclear energy applications. CD modeling is an essential tool for predicting the degradation of structural materials under irradiation, which is a key component of AMMT's accelerated qualification process. The AMMT program focuses on both additively manufactured and wrought structural alloys, such as laser powder-bed fusion 316H austenitic stainless steel, alloy 709, Haynes 244, and alloy 617. These materials require a generalized CD modeling framework to facilitate rapid model development and computational simulation. A flexible, generalized CD software, similar to the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework, would enable modeling of various cluster types, including defect clusters, defect-solute clusters, and multicomponent clusters, incorporating thermodynamics and kinetics parameters. Radiation effects, microstructural feature evolution, and multi-dimensional modeling are critical considerations for the CD model. The usability of the CD code should allow for easy modification and coupling with MOOSE-based simulations. Additionally, the software should adhere to Nuclear Quality Assurance-1 standards, include a testing suite for verification and validation, and be version-controlled within a national laboratory-managed Git repository. Benchmark problems are needed to assess code predictions and performance.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Over 11% Efficient Eco-Friendly Kesterite Solar Cell: Effects of S-Enriched Surface of Cu2ZnSn(S,Se)4 Absorber and Band Gap Controlled (Zn,Sn)O Buffer

For high efficiency kesterite Cu2ZnSn(S,Se)4 (CZTSSe) solar cell, CdS thin film was usually used as a buffer layer. However, due to the toxicity of Cd and pollution problems involved from the solution-based chemical bath deposition, eco-friendly high efficiency CZTSSe solar cell with Cd-free buffer is necessary. As an Cd-free buffer layer, we investigated (Zn,Sn)O (ZTO) film deposited by sputtering method. In order to achieve high power conversion efficiency, we controlled energy band gaps of CZTSSe absorber as well as ZTO buffer, which was required to optimize conduction band offset (CBO) between the absorber and the buffer and to increase open circuit voltage (Voc) and fill factor (FF). The CBO was optimized by controlling the band gap of ZTO. By varying the Sn/(Zn + Sn) ratio and its deposition temperature, band gap of ZTO was successfully adjusted. Experimental and computational calculation results showed that solar cell performance was strongly affected by the CBO between absorber and buffer. Besides CBO matching, larger band gap of ZTO improved short circuit current density (Jsc) with enhanced external quantum efficiency value in blue photon spectrum range. As an additional way to improve power conversion efficiency of solar cell, band graded CZTSSe absorber was developed by using spray-based two-step process. The sprayed CZTSSe film was engineered to have S-enriched surface, which makes surface band gap widened and surface passivated, and resultantly increases Voc, Jsc and fill factor (FF). By controlling band gaps of both CZTSSe absorber and ZTO buffer, we obtained 11.22% environment-friendly CZTSSe solar cell without MgF2 anti-reflection coating.

(Zn↗
DOE OSTI2020

Materials Data on Cd3In by Materials Project

Cd3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cd is bonded to eight equivalent Cd and four equivalent In atoms to form CdCd8In4 cuboctahedra that share corners with twelve equivalent CdCd8In4 cuboctahedra, edges with eight equivalent InCd12 cuboctahedra, edges with sixteen equivalent CdCd8In4 cuboctahedra, faces with four equivalent InCd12 cuboctahedra, and faces with fourteen equivalent CdCd8In4 cuboctahedra. All Cd–Cd bond lengths are 3.25 Å. All Cd–In bond lengths are 3.25 Å. In is bonded to twelve equivalent Cd atoms to form InCd12 cuboctahedra that share corners with twelve equivalent InCd12 cuboctahedra, edges with twenty-four equivalent CdCd8In4 cuboctahedra, faces with six equivalent InCd12 cuboctahedra, and faces with twelve equivalent CdCd8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCd2 by Materials Project

BaCd2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve equivalent Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.62–3.89 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Ba and four equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.06–3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCd2 by Materials Project

DyCd2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded to two equivalent Dy and twelve equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing DyDy2Cd12 cuboctahedra. Both Dy–Dy bond lengths are 3.45 Å. All Dy–Cd bond lengths are 3.35 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Dy and five equivalent Cd atoms. There are three shorter (2.87 Å) and two longer (3.45 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCd2 by Materials Project

ErCd2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded to two equivalent Er and twelve equivalent Cd atoms to form a mixture of distorted edge, face, and corner-sharing ErEr2Cd12 cuboctahedra. Both Er–Er bond lengths are 3.42 Å. All Er–Cd bond lengths are 3.34 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Er and five equivalent Cd atoms. There are three shorter (2.86 Å) and two longer (3.42 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Hg by Materials Project

HgCd2 is Titanium Disilicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hg is bonded in a distorted q6 geometry to ten equivalent Cd atoms. There are two shorter (2.95 Å) and eight longer (3.22 Å) Hg–Cd bond lengths. Cd is bonded in a 10-coordinate geometry to five equivalent Hg and five equivalent Cd atoms. There are one shorter (2.95 Å) and four longer (3.22 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗