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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
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↗
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↗
DOE OSTI2020

Materials Data on HoCd2 by Materials Project

HoCd2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded to two equivalent Ho and twelve equivalent Cd atoms to form a mixture of distorted edge, corner, and face-sharing HoHo2Cd12 cuboctahedra. Both Ho–Ho bond lengths are 3.44 Å. All Ho–Cd bond lengths are 3.34 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Ho and five equivalent Cd atoms. There are three shorter (2.87 Å) and two longer (3.44 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCd3 by Materials Project

NbCd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb is bonded to twelve equivalent Cd atoms to form NbCd12 cuboctahedra that share corners with twelve equivalent NbCd12 cuboctahedra, edges with twenty-four equivalent CdNb4Cd8 cuboctahedra, faces with six equivalent NbCd12 cuboctahedra, and faces with twelve equivalent CdNb4Cd8 cuboctahedra. All Nb–Cd bond lengths are 3.05 Å. Cd is bonded to four equivalent Nb and eight equivalent Cd atoms to form CdNb4Cd8 cuboctahedra that share corners with twelve equivalent CdNb4Cd8 cuboctahedra, edges with eight equivalent NbCd12 cuboctahedra, edges with sixteen equivalent CdNb4Cd8 cuboctahedra, faces with four equivalent NbCd12 cuboctahedra, and faces with fourteen equivalent CdNb4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCd2 by Materials Project

TmCd2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded to two equivalent Tm and twelve equivalent Cd atoms to form a mixture of distorted face, edge, and corner-sharing TmTm2Cd12 cuboctahedra. Both Tm–Tm bond lengths are 3.41 Å. All Tm–Cd bond lengths are 3.33 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Tm and five equivalent Cd atoms. There are three shorter (2.86 Å) and two longer (3.41 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCd3 by Materials Project

Cd3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Cd atoms to form ZrCd12 cuboctahedra that share corners with twelve equivalent ZrCd12 cuboctahedra, edges with twenty-four equivalent CdZr4Cd8 cuboctahedra, faces with six equivalent ZrCd12 cuboctahedra, and faces with twelve equivalent CdZr4Cd8 cuboctahedra. All Zr–Cd bond lengths are 3.13 Å. Cd is bonded to four equivalent Zr and eight equivalent Cd atoms to form CdZr4Cd8 cuboctahedra that share corners with twelve equivalent CdZr4Cd8 cuboctahedra, edges with eight equivalent ZrCd12 cuboctahedra, edges with sixteen equivalent CdZr4Cd8 cuboctahedra, faces with four equivalent ZrCd12 cuboctahedra, and faces with fourteen equivalent CdZr4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCd2 by Materials Project

LaCd2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded to twelve equivalent Cd atoms to form a mixture of distorted edge and face-sharing LaCd12 cuboctahedra. All La–Cd bond lengths are 3.47 Å. Cd is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Cd atoms. All Cd–Cd bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗