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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Superconductivity in a unique type of copper oxide

The mechanism of superconductivity in cuprates remains one of the big challenges of condensed matter physics. High-T c cuprates crystallize into a layered perovskite structure featuring copper oxygen octahedral coordination. Due to the Jahn Teller effect in combination with the strong static Coulomb interaction, the octahedra in high-Tc cuprates are elongated along the c axis, leading to a 3dx 2 -y 2 orbital at the top of the band structure wherein the doped holes reside. This scenario gives rise to 2D characteristics in high-T c cuprates that favor d-wave pairing symmetry. Here, we report superconductivity in a cuprate Ba 2 CuO 4-y , wherein the local octahedron is in a very exceptional compressed version. The Ba 2 CuO 4-y compound was synthesized at high pressure at high temperatures and shows bulk superconductivity with critical temperature (T c ) above 70 K at ambient conditions. This superconducting transition temperature is more than 30 K higher than the T c for the isostructural counterparts based on classical La 2 CuO 4 . X-ray absorption measurements indicate the heavily doped nature of the Ba 2 CuO 4-y superconductor. In compressed octahedron, the 3d3z 2 -r 2 orbital will be lifted above the 3dx 2 -y 2 orbital, leading to significant 3D nature in addition to the conventional 3dx 2 -y 2 orbital. This work sheds important light on advancing our comprehensive understanding of the superconducting mechanism of high T c in cuprate materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Structure of the cytochrome aa 3 -600 heme-copper menaquinol oxidase bound to inhibitor HQNO shows TM0 is part of the quinol binding site

Virtually all proton-pumping terminal respiratory oxygen reductases are members of the heme-copper oxidoreductase superfamily. Most of these enzymes use reduced cytochrome c as a source of electrons, but a group of enzymes have evolved to directly oxidize membrane-bound quinols, usually menaquinol or ubiquinol. All of the quinol oxidases have an additional transmembrane helix (TM0) in subunit I that is not present in the related cytochrome c oxidases. The current work reports the 3.6-Å-resolution X-ray structure of the cytochrome aa 3 -600 menaquinol oxidase from Bacillus subtilis containing 1 equivalent of menaquinone. The structure shows that TM0 forms part of a cleft to accommodate the menaquinol-7 substrate. Crystals which have been soaked with the quinol-analog inhibitor HQNO (N-oxo-2-heptyl-4-hydroxyquinoline) or 3-iodo-HQNO reveal a single binding site where the inhibitor forms hydrogen bonds to amino acid residues shown previously by spectroscopic methods to interact with the semiquinone state of menaquinone, a catalytic intermediate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Interactions of binuclear copper(II) complexes with S-substituted thiosalicylate derivatives with some relevant biomolecules

Interactions of copper(II) complexes which contain S-alkyl derivatives of thiosalicylic acid (alkyl = methyl, ethyl, propyl and butyl; aryl = benzyl), marked as 1–5, with guanosine-5′-monophosphate (5′-GMP) and calf thymus DNA (CT-DNA) were studied. Kinetics of substitution reactions of 1–5 with 5′-GMP and CT-DNA were investigated under pseudo-first-order conditions at 310 K and pH = 7.2 in 25 mM Hepes buffer using stopped-flow method. All complexes have high affinity toward studied bio-molecules. Additionally, interactions with CT-DNA were followed by absorption spectroscopy and fluorescence quenching measurements. The results indicate that complexes bind to DNA exhibiting high binding constants (Kb = 104 M−1). During the examination of competitive reactions with ethidium bromide (EB), results showed that complexes can replace EB-bound DNA. In addition, a new crystal structure of the binuclear Cu(II) complex with S-substituted thiosalicylate derivative has been reported. In the present series of Cu(II) complexes the crystal structure is the first example of a complex comprising an S-aryl derivative of thiosalicylate ligand. Through comparative study of structural properties of six molecules from four crystal structures we examined the structural variations, potentially important for biological activity of these complexes. © 2019, © 2019 Informa UK Limited, trading as Taylor & Francis Group.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Statistical equilibrium of copper in the solar atmosphere

Non-local thermodynamic equilibrium (NLTE) line formation for neutral copper in the one-dimensional solar atmospheres is presented for the atomic model, including 96 terms of Cu I and the ground state of Cu II. The accurate oscillator strengths for all the line transitions in model atom and photoionization cross sections were calculated using the R-matrix method in the Russell-Saunders coupling scheme. The main NLTE mechanism for Cu I is the ultraviolet overionization. We find that NLTE leads to systematically depleted total absorption in the Cu I lines and, accordingly, positive abundance corrections. Inelastic collisions with neutral hydrogen atoms produce minor effects on the statistical equilibrium of Cu I in the solar atmosphere. For the solar Cu I lines, the departures from LTE are found to be small, the mean NLTE abundance correction of ∼0.01 dex. It was found that the six low-excitation lines, with excitation energy of the lower level E {sub exc} ≤ 1.64 eV, give a 0.14 dex lower mean solar abundance compared to that from the six E {sub exc} > 3.7 eV lines, when applying experimental gf-values of Kock and Richter. Without the two strong resonance transitions, the solar mean NLTE abundance from 10 lines of Cu I is log ε{sub ☉}(Cu) = 4.19 ± 0.10, which is consistent within the error bars with the meteoritic value 4.25 ± 0.05 of Lodders et al. The discrepancy between E {sub exc} = 1.39-1.64 eV and E {sub exc} > 3.7 eV lines can be removed when the calculated gf-values are adopted and a mean solar abundance of log ε{sub ☉}(Cu) = 4.24 ± 0.08 is derived.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Combinatorial synthesis and high-throughput characterization of copper-oxide superconductors

Fast synthesis and screening of materials are vital to the advance of materials science and are an essential component of the Materials Genome Initiative. We use copper-oxide superconductors as an example to demonstrate the power of integrating combinatorial molecular beam epitaxy synthesis with high-throughput electric transport measurements. Leveraging this method, we have generated a phase diagram with more than 800 compositions in order to unravel the doping dependence of interface superconductivity. In another application of the same method, we have studied the superconductor-to-insulator quantum phase transition with unprecedented accuracy in tuning the chemical doping level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Laser ablation and spectroscopy of copper in liquid and solid {sup 4}He

We present an experimental study of the laser-induced fluorescence spectra of Cu atoms in bulk liquid and solid helium matrices as well as in the dense plasma created by the laser ablation of copper in liquid helium. We observe transitions of the valence electron and of inner-shell electrons. The former produce structureless line shapes, a large broadening, and a blueshift. The latter practically are not shifted with respect to the free atom and possess a substructure consisting of a zero-phonon line and phonon wings. We suggest a qualitative interpretation of the observed spectra based on the atomic bubble model that takes the lifting of the |M{sub J}| degeneracy due to the bubble deformation and matrix-phonon interactions into account.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

Three-dimensional plastic response in polycrystalline copper via near-field high-energy X-ray diffraction microscopy

The evolution of the crystallographic orientation field in a polycrystalline sample of copper is mapped in three dimensions as tensile strain is applied. Here, using forward-modeling analysis of high-energy X-ray diffraction microscopy data collected at the Advanced Photon Source, the ability to track intragranular orientation variations is demonstrated on an ~2 µm length scale with ~0.1° orientation precision. Lattice rotations within grains are tracked between states with ~1° precision. Detailed analysis is presented for a sample cross section before and after ~6% strain. The voxel-based (0.625 µm triangular mesh) reconstructed structure is used to calculate kernel-averaged misorientation maps, which exhibit complex patterns. Simulated scattering from the reconstructed orientation field is shown to reproduce complex scattering patterns generated by the defected microstructure. Spatial variation of a goodness-of-fit or confidence metric associated with the optimized orientation field indicates regions of relatively high or low orientational disorder. An alignment procedure is used to match sample cross sections in the different strain states. The data and analysis methods point toward the ability to perform detailed comparisons between polycrystal plasticity computational model predictions and experimental observations of macroscopic volumes of material.

36 MATERIALS SCIENCE↗
DOE OSTI2013

X-ray and Synchrotron Diffraction Studies of 2-(Pyridin-2-yl)-1,10- Phenanthroline in the Role of Ligand for Two Copper Polymorphs or Hydrogen bonded with 2,2,6,6-Tetramethyl-4-oxopiperidinium Hexafluorophosphate

Different extended packing motifs of dichloro-[2-(pyridin-2-yl)-1,10-phenanthroline]copper(II), CuCl2 (C17H11N3Cl2) are obtained depending on the crystallization conditions. A triclinic form (I) is obtained from dimethylformamide-diethyl ether or methanol whereas crystallization from dimethylformamide-water yields a monoclinic form (II). In each case, the CuII center is in a 5-coordinate, distorted square-pyramidal geometry. The extended packing for both forms can be described as a highly-offset π stacking arrangement with interlayer distances of 3.674 (3) and 3.679 (3) Å for (I) and (II), respectively. The reaction of diprotonated Pt(tmpip2NCN)Cl (tmpip2NCN = 2,6-bis(2,2,6,6-tetramethylpiperidylmethyl)- benzyl) with AgPF6 under acidic conditions followed by the addition of 2-(pyridin-2-yl)-1,10-phenanthroline, results in a hydrogen bonded co-crystal, 2,2,6,6-tetramethyl-4-oxopiperidinium hexafluorophosphate- 2-(pyridin-2-yl)-1,10-phenanthroline (1/1),C9H18NO+.PF6-.C17H11N3.(III). The extended packing maximizes π-π interactions in a parallel, faceto-face arrangement with an interlayer stacking distance of 3.4960 (14) Å.

copper complexes↗
DOE OSTI2015

Full elastic strain and stress tensor measurements from individual dislocation cells in copper through-Si vias

We report non-destructive measurements of the full elastic strain and stress tensors from individual dislocation cells distributed along the full extent of a 50 mm-long polycrystalline copper via in Si is reported. Determining all of the components of these tensors from sub-micrometre regions within deformed metals presents considerable challenges. The primary issues are ensuring that different diffraction peaks originate from the same sample volume and that accurate determination is made of the peak positions from plastically deformed samples. For these measurements, three widely separated reflections were examined from selected, individual grains along the via. The lattice spacings and peak positions were measured for multiple dislocation cell interiors within each grain and the cell-interior peaks were sorted out using the measured included angles. A comprehensive uncertainty analysis using a Monte Carlo uncertainty algorithm provided uncertainties for the elastic strain tensor and stress tensor components.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Changes in active-site geometry on X-ray photoreduction of a lytic polysaccharide monooxygenase active-site copper and saccharide binding

The recently discovered lytic polysaccharide monooxygenases (LPMOs) are Cu-containing enzymes capable of degrading polysaccharide substrates oxidatively. The generally accepted first step in the LPMO reaction is the reduction of the active-site metal ion from Cu 2+ to Cu + . Here we have used a systematic diffraction data collection method to monitor structural changes in two AA9 LPMOs, one from Lentinus similis (LsAA9_A) and one from Thermoascus auranti­acus (TaAA9_A), as the active-site Cu is photoreduced in the X-ray beam. For LsAA9_A, the protein produced in two different recombinant systems was crystallized to probe the effect of post-translational modifications and different crystallization conditions on the active site and metal photoreduction. We can recommend that crystallographic studies of AA9 LPMOs wishing to address the Cu 2+ form use a total X-ray dose below 3 × 10 4 Gy, while the Cu + form can be attained using 1 × 10 6 Gy. In all cases, we observe the transition from a hexa­coordinated Cu site with two solvent-facing ligands to a T-shaped geometry with no exogenous ligands, and a clear increase of the θ 2 parameter and a decrease of the θ 3 parameter by averages of 9.2° and 8.4°, respectively, but also a slight increase in θ T . Thus, the θ 2 and θ 3 parameters are helpful diagnostics for the oxidation state of the metal in a His-brace protein. On binding of cello-oligosaccharides to LsAA9_A, regardless of the production source, the θ T parameter increases, making the Cu site less planar, while the active-site Tyr—Cu distance decreases reproducibly for the Cu 2+ form. Thus, the θ T increase found on copper reduction may bring LsAA9_A closer to an oligosaccharide-bound state and contribute to the observed higher affinity of reduced LsAA9_A for cellulosic substrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Rapid Prototyping Techniques for Organic Direct-Bonded-Copper Power Modules

Organic Direct-Bonded-Copper (ODBC) is a novel packaging technology for power modules which allows higher flexibility in layout design. In this work, a set of rapid prototyping techniques are developed for ODBC modules based on a polyimide dielectric material. These techniques enable fast and low-cost fabrication of modules with 3-Dimensional (3D) layout features. An example half-bridge (HB) silicon carbide (SiC) metal oxide semiconductor field effect transistor (MOSFET) module is designed and prototyped using the proposed techniques aiming at ultra-low power loop inductance. Finite element analysis (FEA)-circuit co-simulations results and experimental results validate an approximately 0.71nH power loop inductance for the example module design.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Development of a Hybrid Single/Two-Phase Capillary-Based Micro-Cooler using Copper Inverse Opals Wick with Silicon 3D Manifold for High-Heat-Flux Cooling Application

Previously, we reported two-phase capillary-based cooling using narrow (200 to 1000 ..mu..m) heater bridge copper inverse opal (CIO) wicks with heat flux level of 1400 Wcm -2 and superheat ~ 10 degrees C. Here, we demonstrate the area scaling of the proposed technology to a large-area micro-cooler for high-heat-flux cooling of microprocessors and power electronics. We developed a hybrid single/two-phase micro-cooler that relies on capillary-wicking in a 25-..mu..m-thick CIO with an open silicon microchannel 3D-manifold for liquid delivery and vapor extraction, achieving a high heat flux ~ 400 Wcm -2 over a heated area of 10 x 10 mm 2 . For a range of inlet water flowrates from 5 to 60 g(min) -1 , we achieved total thermal resistances and vapor qualities of 0.68 cm 2 degrees CW -1 to 0.2 cm 2 degrees CW -1 and 0.55 to 0.12, respectively. The flowrates are 10x smaller than those of conventional single- or two-phase microchannel cooling technology. The corresponding two-phase thermal resistances ranges from 0.05 to 0.02 cm 2 degrees CW -1 with temperature superheat of 8 to 6 degrees C, respectively. While the overall performance of the large-area (10 x 10 mm 2 ) capillary-based micro-cooler degraded compared to the previous demonstration of the technology for a heated area of 5 x 5 mm 2 , however, preliminary CFD modeling indicates that an improved manifold design will be able to achieve comparable performance.

capillary flow↗
DOE OSTI2024

Pool Boiling Reliability Tests and Degradation Mechanisms of Microporous Copper Inverse Opal (CuIOs) Structures

The rising power density in electronic systems requires thermal management solutions that are both high-performing and reliable. Porous materials such as Copper Inverse Opal (CuIOs) have unique structural features, including high permeability and high thermal conductivity, to enhance pool boiling performance. However, there is little understanding of the degradation mechanism of such porous materials under pool boiling conditions. In this study, samples of 10 ..mu..m thick CuIOs with 4.8 ..mu..m diameter, covering silicon substrate of area 11 mm x 11 mm, with various heated areas ranging from 2.5 mm x 2.5 mm to 10 mm x 10 mm, were tested in 100 degrees C deionized water at a constant heat flux of 110 Wcm -2 for 3-to-7 days. The combined effect of erosion and corrosion caused structural degradation of the CuIOs. The directly heated area had the most severe degradation while the edge of the heater and the unheated area showed progressively less degradation, maintaining some CuIOs structure even after the 7-day reliability test. Among all the tested samples with various heater sizes, the 2.5 mm x 2.5 mm heater sample - in which the heater size was designed to be comparable to the water bubble characteristic length - had the largest critical heat flux (CHF) up to 300 Wcm -2 with a superheat ~ 13 degrees C. Additionally, CuIOs with a smaller heated area performed better in terms of reliability. This study offers preliminary insights into CuIOs degradation mechanisms, contributing to the development of more robust thermal management solutions. We expect that electroless plating of CuIOs with gold (Au), nickel (Ni), and atomic layer deposition (ALD) aluminum oxide (Al 2 O 3 ) in combination with appropriate application-specific coolants will further improve the reliability and lifetime of the CuIOs.

boiling-induced degradation↗
DOE OSTI2016

An Illumination- and Temperature-Dependent Analytical Model for Copper Indium Gallium Diselenide (CIGS) Solar Cells

In this study, we present a physics-based analytical model for copper indium gallium diselenide (CIGS) solar cells that describes the illumination- and temperature-dependent current-voltage (I-V) characteristics and accounts for the statistical shunt variation of each cell. The model is derived by solving the drift-diffusion transport equation so that its parameters are physical and, therefore, can be obtained from independent characterization experiments. The model is validated against CIGS I-V characteristics as a function of temperature and illumination intensity. This physics-based model can be integrated into a large-scale simulation framework to optimize the performance of solar modules, as well as predict the long-term output yields of photovoltaic farms under different environmental conditions.

14 SOLAR ENERGY↗
DOE OSTI2024

Exploring the Performance and Reliability of Screen-Printable Fire-Through Copper Paste on PERC Solar Cells

In this work, we present the performance and reliability of a fire-through copper (Cu) paste which has been screen printed on c-Si solar cell with passivated emitter rear contact (PERC). The Cu paste is fired through silicon nitride (SiN) anti-reflection coating at a peak temperature of 630 degrees C . SEM images of the Cu paste show a Cu core with ~200 nm oxide shell around the particles. This conductive oxide layer acts as a diffusion barrier between Cu and Si and prevents the degradation of cell performance during accelerated aging conditions. An efficiency of 19.250% has been achieved with Voc=654mV,FF= 76.68%, Jsc=38.40 m.A/cm 2 for champion PERC cells. Accelerated testing of the PERC mini-modules in damp heat chamber with 85 degrees C and 85% humidity have demonstrated that the devices are operational even after 1,500 hours. Devices with screen printed Ag contacts on the front side have been studied in parallel to the Cu contacts for comparison.

copper↗
DOE OSTI2026

Tailoring Thermal and Mechanical Performance Through Multimaterial Laser Powder Directed Energy Deposition of Copper and 17-4PH Stainless Steel

This study investigates the additive manufacturing (AM) processing, microstructural evolution, and resulting mechanical and thermal properties of multimaterial components combining 17-4PH stainless steel and pure copper (Cu) fabricated via laser powder directed energy deposition (LP-DED). Conventional tooling steels exhibit limited thermal conductivity, significantly constraining production throughput in high-volume processes. Incorporating Cu, with its superior thermal conductivity, could significantly enhance tool performance, though Cu and steel present metallurgical incompatibilities when processed via AM. A systematic investigation was conducted across compositions ranging from 0 to 100 wt% Cu, revealing critical thresholds influencing solidification behavior, defect formation, microstructure, hardness, and thermal transport. Optical microscopy, electron backscatter diffraction (EBSD), hardness testing, and thermal conductivity measurements provided comprehensive process–structure–property correlations. Severe hot cracking occurred at low-Cu contents (6–25 wt%), aligning generally well with crack susceptibility modeling, with an unexpected discrepancy at 25 wt%. Porosity remained low (≥99% dense) throughout the compositional spectrum. EBSD analysis revealed a transformation from columnar martensitic structures at low-Cu contents to equiaxed FCC Cu-dominated structures at higher Cu concentrations, highlighting the complex microstructural transitions driven by Cu-induced changes in solidification and phase stability. Hardness decreased from 330 HV (pure 17-4PH) to 62 HV (pure Cu), consistent with microstructural changes. Concurrently, thermal conductivity improved substantially from 13.5 W/m K to 367.9 W/m K, emphasizing Cu’s dominant role in thermal transport. The findings highlight the feasibility of leveraging compositional gradients between 17-4PH and Cu to achieve tailored tooling with optimized thermal and mechanical performance.

17-4PH↗
DOE OSTI2012

Thermal chemistry of Mn{sub 2}(CO){sub 10} during deposition of thin manganese films on silicon oxide and on copper surfaces

The surface chemistry of dimanganese decacarbonyl on the native oxide of Si(100) wafers was characterized with the aid of x-ray photoelectron spectroscopy. Initial experiments in a small stainless-steel reactor identified a narrow range of temperatures, between approximately 445 and 465 K, in which the deposition of manganese could be achieved in a self-limiting fashion, as is desirable for atomic layer deposition. Deposition at higher temperatures leads to multilayer growth, but the extent of this Mn deposition reverses at even higher temperatures (about 625 K), and also ifhydrogen is added to the reaction mixture. Extensive decarbonylation takes place below room temperature, but limited C-O bond dissociation and carbon deposition are still seen after high exposures at 625 K. The films deposited at low ({approx}450 K) temperatures are mostly in the form of MnO, but at 625 K that converts to a manganese silicate, and upon higher doses a manganese silicide forms at the SiO{sub 2}/Si(100) interface as well. No metallic manganese could be deposited with this precursor on either silicon dioxide or copper surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Intense pulsed light annealing of copper zinc tin sulfide nanocrystal coatings

A promising method for forming the absorber layer in copper zinc tin sulfide [Cu{sub 2}ZnSnS{sub 4} (CZTS)] thin film solar cells is thermal annealing of coatings cast from dispersions of CZTS nanocrystals. Intense pulsed light (IPL) annealing utilizing xenon flash lamps is a potential high-throughput, low-cost, roll-to-roll manufacturing compatible alternative to thermal annealing in conventional furnaces. The authors studied the effects of flash energy density (3.9–11.6 J/cm{sup 2}) and number of flashes (1–400) during IPL annealing on the microstructure of CZTS nanocrystal coatings cast on molybdenum-coated soda lime glass substrates (Mo-coated SLG). The annealed coatings exhibited cracks with two distinct linear crack densities, 0.01 and 0.2 μm{sup −1}, depending on the flash intensity and total number of flashes. Low density cracking (0.01 μm{sup −1}, ∼1 crack per 100 μm) is caused by decomposition of CZTS at the Mo-coating interface. Vapor decomposition products at the interface cause blisters as they escape the coating. Residual decomposition products within the blisters were imaged using confocal Raman spectroscopy. In support of this hypothesis, replacing the Mo-coated SLG substrate with quartz eliminated blistering and low-density cracking. High density cracking is caused by rapid thermal expansion and contraction of the coating constricted on the substrate as it is heated and cooled during IPL annealing. Finite element modeling showed that CZTS coatings on low thermal diffusivity materials (i.e., SLG) underwent significant differential heating with respect to the substrate with rapid rises and falls of the coating temperature as the flash is turned on and off, possibly causing a build-up of tensile stress within the coating prompting cracking. Use of a high thermal diffusivity substrate, such as a molybdenum foil (Mo foil), reduces this differential heating and eliminates the high-density cracking. IPL annealing in presence of sulfur vapor prevented both low- and high-density cracking as well as blistering. However, grain growth was limited even after annealing with 400 flashes. This lack of grain growth is attributed to a difficulty of maintaining high sulfur vapor pressure and absence of alkali metal impurities when Mo foil substrates are used.

36 MATERIALS SCIENCE↗