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Results for “Metallization process”

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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Process scale-up and optimization of the metal-organic framework synthesis

Mosaic Materials is incubated under Cyclotron Road LBNL, focusing on design, synthesis, and characterization of metal-organic frameworks as highly selective and energy efficient adsorbents for carbon dioxide. The Chief Science Officer, Dr. Thomas McDonald, invented a new class of phase-change adsorbents for acid gas removal that the company is working to commercialize as its first product. ABPD worked with Mosaic team to scale up their synthesis process and evaluate the downstream processing.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Energetics of CO 2 and H 2 O adsorption on alkaline earth metal doped TiO 2

The process of CO 2 and H 2 O adsorption on the surface of nano-oxide semiconductors is important in the overall performance of artificial photosynthesis and other applications. In this study, we explored the thermodynamics of CO 2 and H 2 O adsorption on TiO 2 as a function of surface chemistry. We applied gas adsorption calorimetry to investigate the energetics of adsorption of those molecules on the surface of anatase nanoparticles. In an attempt to increase TiO 2 surface affinity to CO 2 and H 2 O, TiO 2 was doped with alkaline earth metals (MgO, CaO, SrO, and BaO) by manipulating the chemical synthesis. Adsorption studies using diffuse reflectance infrared spectroscopy at different temperatures indicate that due to the segregation of alkaline earth metals on the surface of TiO 2 nanoparticles, both CO 2 and subsequent H2O adsorption amounts could be increased. CO 2 adsorbs in two different manners, forming carbonates which can be removed at temperatures lower than 700 °C, and a more stable linear adsorption that remains even at 700 °C. Additionally to the surface energetic effects, doping also increased specific surface area, resulting in further improvement in net gas adsorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Gas metallicity distributions in SDSS-IV MaNGA galaxies: what drives gradients and local trends?

ABSTRACT The gas metallicity distributions across individual galaxies and across galaxy samples can teach us much about how galaxies evolve. Massive galaxies typically possess negative metallicity gradients, and mass and metallicity are tightly correlated on local scales over a wide range of galaxy masses; however, the precise origins of such trends remain elusive. Here, we employ data from SDSS-IV MaNGA to explore how gas metallicity depends on the local stellar mass density and on galactocentric radius within individual galaxies. We also consider how the strengths of these dependencies vary across the galaxy mass-size plane. We find that radius is more predictive of local metallicity than stellar mass density in extended lower-mass galaxies, while we find density and radius to be almost equally predictive in higher-mass and more compact galaxies. Consistent with previous work, we find a mild connection between metallicity gradients and large-scale environment; however, this is insufficient to explain variations in gas metallicity behaviour across the mass-size plane. We argue our results to be consistent with a scenario in which extended galaxies have experienced smooth gas accretion histories, producing negative metallicity gradients over time. We further argue that more compact and more massive systems have experienced increased merging activity that disrupts this process, leading to flatter metallicity gradients and more dominant density-metallicity correlations within individual galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Experimental and theoretical evidence for hydrogen doping in polymer solution-processed indium gallium oxide

The field-effect electron mobility of aqueous solution-processed indium gallium oxide (IGO) thin-film transistors (TFTs) is significantly enhanced by polyvinyl alcohol (PVA) addition to the precursor solution, a >70-fold increase to 7.9 cm 2 /Vs. To understand the origin of this remarkable phenomenon, microstructure, electronic structure, and charge transport of IGO:PVA film are investigated by a battery of experimental and theoretical techniques, including In K-edge and Ga K-edge extended X-ray absorption fine structure (EXAFS); resonant soft X-ray scattering (R-SoXS); ultraviolet photoelectron spectroscopy (UPS); Fourier transform-infrared (FT-IR) spectroscopy; time-of-flight secondary-ion mass spectrometry (ToF-SIMS); composition-/processing-dependent TFT properties; high-resolution solid-state 1 H, 71 Ga, and 115 In NMR spectroscopy; and discrete Fourier transform (DFT) analysis with ab initio molecular dynamics (MD) liquid-quench simulations. The 71 Ga{ 1 H} rotational-echo double-resonance (REDOR) NMR and other data indicate that PVA achieves optimal H doping with a Ga···H distance of ~3.4 Å and conversion from six- to four-coordinate Ga, which together suppress deep trap defect localization. This reduces metal-oxide polyhedral distortion, thereby increasing the electron mobility. Finally, hydroxyl polymer doping thus offers a pathway for efficient H doping in green solvent-processed metal oxide films and the promise of high-performance, ultra-stable metal oxide semiconductor electronics with simple binary compositions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A thermodynamic evaluation of metal halides for the recrystallization of Cu(In,Ga)Se 2

CdTe films are deposited at low temperatures and recrystallized to photovoltaic device quality using CdCl 2 treatments, leading to competitive manufacturing costs. Cu(In,Ga)Se 2 (CIGS) typically requires high-temperature, low-rate depositions to produce high-efficiency devices, resulting in higher costs. A similar metal halide treatment of CIGS has been demonstrated by us previously for some metal halide sources. To understand and optimize the process, a thermodynamic evaluation of candidate metal halides for such treatments is presented as a guide for their selection. By comparing bond dissociation energies, mono- and di-halide compounds are proposed to be ideal compounds to act as transport agents. Known recrystallization and temperature reduction benefits by Ag alloying suggests that Ag-halides should be used to aid transport of all species. The high vapor pressure and mobility of Ga compounds still poses a problem for metal halide treatment resulting in Ga etching and removal of intentional Ga gradients. Less severe but similar issues with In compounds may occur. As a result, Cu compounds have low vapor pressures which may limit transport, however, Cu is highly mobile in CIGS and recrystallization still occurs.

14 SOLAR ENERGY↗
DOE OSTI2025

Tensile Performance Sensitivity to Variations of Standard 17-4 PH Heat Treatments on LPBF-Produced Material

Standard heat treatments for metals of a particular composition are typically designed with the assumption of a conventional starting microstructure, such as that produced by casting or wrought processing. When applied to metals fabricated by Laser Powder Bed Fusion (LPBF) metal additive manufacturing (AM), these heat treatments can produce inconsistent performance due to the unique as-built microstructures. This study investigates how modifications to standard heat treatments for 17-4 PH steel influence the microstructure and mechanical properties of LPBF-fabricated material. Specimens were produced and subjected to varying solutionizing and homogenizing treatments followed by standard aging treatments. Microstructures were characterized using optical microscopy, Electron Backscatter Diffraction (EBSD), and X-ray diffraction (XRD), and mechanical properties were evaluated through uniaxial tensile testing. Based on these results, recommendations are provided for achieving improved wrought-like performance in LPBF 17-4 PH steel.

17-4 PH↗
DOE OSTI2025

Development of Metal Boride/Carbide Precursors for MOCVD Applications (Office of Naval Research Research Performance Progress Report)

Annual Report for Office of Naval Research (ONR) program office. Highlights the synthetic and corresponding computational efforts surrounding the synthesis and processing of chemical precursors and their subsequent processing for formation of metal carbide products. Focus of this annual report is largely directed toward the computational effort as that manuscript is being finalized for submission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Extrusion processes for forming extrusions of a desired composition from a feedstock

Devices and methods for performing shear-assisted extrusion processes for forming extrusions of a desired composition from a feedstock material are provided. The processes can use a device having a scroll face having an inner diameter portion bounded by an outer diameter portion, and a member extending from the inner diameter portion beyond a surface of the outer diameter portion.Extrusion feedstocks and extrusion processes are provided for forming extrusions of a desired composition from a feedstock. The processes can include providing a feedstock having at least two different materials and engaging the materials with one another within a feedstock container.Methods for preparing metal sheets are provided that can include preparing a metal tube via shear assisted processing and extrusion; opening the metal tube to form a sheet having a first thickness; and rolling the sheet to a second thickness that is less than the first thickness.

Whalen, Scott A.↗
DOE OSTI2021

Maintaining a Flat Li Surface during the Li Stripping Process via Interface Design

Electroplating has been the main focus in mitigating the dendrite growth on the Li-metal electrode; however, the stripping process is equally critical, since the nonsmooth Li surface during stripping will lead to nonuniform local current density, planting the seeds for dendrite growth. In this paper, density functional theory (DFT) and kinetic Monte Carlo (KMC) techniques were combined to investigate the vacancy evolution in Li interfaced with different solid–electrolyte interphase (SEI) materials. It was found that the lithiophilic interface, such as Li/Li 2 O, repels vacancies into the bulk Li, so Li atoms can quickly fill the Li vacancies near the Li/Li 2 O interface and maintain a smooth Li surface. In contrast, the lithiophobic interface, such as Li/LiF, traps Li vacancies toward the interface, and the accumulated Li vacancies form voids and roughen the surface. The predicted critical stripping current density, below which a smooth Li surface will be maintained, is therefore much faster at the lithiophilic interface than that at the lithiophobic interface. It was further revealed that the lithiophilicity at different SEI or coating materials can be ranked as Li/Li 2 O > Li/LiPON > Li/Li 2 CO 3 > Li/LiF based on the calculated interfacial adhesion and accumulation of electron density at the interface. Furthermore, this suggests that interface and coating design at nanoscale can be effective for maintaining a smooth Li surface during the stripping process, solving another challenge to achieving a dendrite-free Li-metal electrode in both liquid and solid electrolytes.

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

CoRE MOF DB: A curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening

Here, we present an updated version of the Computation-Ready, Experimental (CoRE) Metal-Organic Framework (MOF) database, which includes a curated set of computation-ready MOF crystal structures designed for high-throughput computational materials discovery. Data collection and curation procedures were improved from the previous version to enable more frequent updates in the future. Machine-learning-predicted properties, such as stability metrics and heat capacities, are included in the dataset to streamline screening activities. An updated version of MOFid was developed to provide detailed information on metal nodes, organic linkers, and topologies of an MOF structure. DDEC6 partial atomic charges of MOFs were assigned based on a machine-learning model. Gibbs ensemble Monte Carlo simulations were used to classify the hydrophobicity of MOFs. The finalized dataset was subsequently used to perform integrated material-process screening for various carbon-capture conditions using high-fidelity temperature-swing adsorption (TSA) simulations. Our workflow identified multiple MOF candidates that are predicted to outperform CALF-20 for these applications.

CoRE MOF database↗
DOE OSTI2022

Enriched immersed boundary method (EIBM) for interface-coupled multi-physics and applications to convective conjugate heat transfer

It is challenging to develop numerical methods that simultaneously maintain accuracy of resolving boundary conditions and mesh flexibility to handle the interface in interface-coupled multi-physics problems involving large property discontinuity. On the one hand, boundary-fitted methods possess high accuracy in capturing the interfacial phenomenon but involve complicated volumetric mesh generation, mesh-motion, and even re-meshing procedures. On the other hand, immersed boundary methods (IBM) provide mesh flexibility but sometimes suffer from inferior interface representations, leading to poor enforcement of boundary conditions. This paper presents an enriched immersed boundary method (EIBM) to overcome this challenge and demonstrates its efficacy in conjugate heat transfer, a representative example in interface-coupled multi-physics systems that have implications for many industrial processes. Further, the core technique of the method is to enhance IBM’s accuracy of the fluid–solid interface by enriching the degrees of freedom of the cut elements to enforce temperature and flux compatibilities and resolve all the physical unknowns on the background mesh to simplify the volumetric mesh generation. We implement the EIBM under the framework of a variational multiscale formulation for coupled Navier–Stokes and thermodynamics equations. The enriched DoFs enable better enforcement of temperature and flux compatibilities with large conductivity ratios across the fluid–solid interface. At the same time, the immersed nature of the proposed method still attains mesh flexibility. The EIBM’s accuracy is thoroughly evaluated through a set of examples, ranging from benchmark problems with analytical solutions to real-world cooling processes of a moving metallic structure with complex geometry.

42 ENGINEERING↗
DOE OSTI2021

Total metals & anion concentration data; Slate River floodplain, Crested Butte, CO; May 2020-September 2020

This data package includes processed and undiluted measurements for metal and anion concentrations from pore water (groundwater) samples from the Slate River floodplain of Crested Butte, CO, a focus field site for the SLAC Floodplain Hydro-Biogeochemistry SFA. The data was generated as part of the work targeting the overarching research question for the SLAC SFA: How do ubiquitous subsurface interfaces mediate molecular-scale biogeochemical processes and groundwater quality in floodplains and watersheds? Samples were collected between May and September of 2020. These measurements were all recorded at the Arizona Laboratory for Emerging Contaminants (ALEC) at the University of Arizona located in Tucson, AZ. Groundwater samples were extracted from a network of installed rhizon (Rhizosphere Research Products, part no. 19.60.21F, 0.6 micrometer mesh size) and piezometer wells within the river floodplain. All water samples were shaded from sun exposure during extraction from the subsurface and preserved at 4C until measured at ALEC.Analysis by ICP-MS:Measurements for total metals were made on the Agilent 7700x ICP-MS (for total metals) – Agilent Technologies, Santa Clara, CA.The analytical QA/QC protocol was adapted from US EPA Method 200.8 for analysis by ICP-MS. Calibration standards were prepared from multi-element stock solution (Sigma-Aldrich Multielement standard solution for ICP, St. Louis, MO) using matrix matched to sample solutions (either 2% HCl or HNO3 from AriStar Plus,grade acids from VWR Scientific). Calibration curves include at least 7 points with correlation coefficients > 0.995. The QC protocol includes a continuing calibration blank (CCB), a continuing calibration verification (CCV) solution and at least one quality control sample (QCS) to be analyzed just after calibration and again after every 12 samples and at the completion of the run. The QCS solutions are from an independent source, such as NIST SRM 1643e - Trace Elements in Water, or QCS solutions from High Purity Standards (Charleston, SC). Acceptable QC responses must be between 90 and 110% of the certified value. An internal standard (Rh) is added via on-line addition into the sample line using a mixing tee.Analysis by Ion Chromatography (Anions):The protocol follows Method 4110 in Standard Methods for Examination of Water and Wastewater.The instrument used is the Thermo Scientific Dionex ICS-6000 using AS+AG22 column set for anion analysis with isocratic method using sodium carbonate eluent. Detection is by chemical suppression of eluent conductivity. Quality control solutions and mixed analyte standards purchased from Inorganic Ventures, Christiansburg, VA.All files are in csv format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

HD 222925: A New Opportunity to Explore the Astrophysical and Nuclear Conditions of r-process Sites

Abstract With the most trans-iron elements detected of any star outside the solar system, HD 222925 represents the most complete chemical inventory among metal-poor stars enhanced with elements made by the rapid neutron capture (“ r ”) process. As such, HD 222925 may be a new “template” for the observational r -process, where before the (much higher-metallicity) solar r -process residuals were used. In this work, we test under which conditions a single site accounts for the entire elemental r -process abundance pattern of HD 222925. We found that several of our tests—with the single exception of the black hole–neutron star merger case—challenge the single-site assumption by producing an ejecta distribution that is highly constrained, in disagreement with simulation predictions. However, we found that ejecta distributions that are more in line with simulations can be obtained under the condition that the nuclear data near the second r -process peak are changed. Therefore, for HD 222925 to be a canonical r -process template likely as a product of a single astrophysical source, the nuclear data need to be reevaluated. The new elemental abundance pattern of HD 222925—including the abundances obtained from space-based, ultraviolet (UV) data—call for a deeper understanding of both astrophysical r -process sites and nuclear data. Similar UV observations of additional r -process–enhanced stars will be required to determine whether the elemental abundance pattern of HD 222925 is indeed a canonical template (or an outlier) for the r -process at low metallicity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Defect-Promoted Ni-Based Layer Double Hydroxides with Enhanced Deprotonation Capability for Efficient Biomass Electrooxidation

Ni-based hydroxides are promising electrocatalysts for biomass oxidation reactions, supplanting the oxygen evolution reaction (OER) due to lower overpotentials while producing value-added chemicals. The identification and subsequent engineering of their catalytically active sites are essential to facilitate these anodic reactions. Herein, the proportional relationship between catalysts’ deprotonation propensity and Faradic efficiency of 5-hydroxymethylfurfural (5-HMF)-to-2,5 furandicarboxylic acid (FDCA, FEFDCA) is revealed by thorough density functional theory (DFT) simulations and atomic-scale characterizations, including in situ synchrotron diffraction and spectroscopy methods. The deprotonation capability of ultrathin layer-double hydroxides (UT-LDHs) is regulated by tuning the covalency of metal (M)-oxygen (O) motifs through defect site engineering and selection of M 3+ co-chemistry. NiMn UT-LDHs show an ultrahigh FE FDCA of 99% at 1.37 V versus reversible hydrogen electrode (RHE) and retain a high FE FDCA of 92.7% in the OER-operating window at 1.52 V, about 2× that of NiFe UT-LDHs (49.5%) at 1.52 V. Ni–O and Mn–O motifs function as dual active sites for HMF electrooxidation, where the continuous deprotonation of Mn–OH sites plays a dominant role in achieving high selectivity while suppressing OER at high potentials. The results showcase a universal concept of modulating competing anodic reactions in aqueous biomass electrolysis by electronically engineering the deprotonation behavior of metal hydroxides, anticipated to be translatable across various biomass substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Pipe-in-Pipe by Rapid, Continuous, Smart Alloy Coating

Our team has developed a comprehensive solution for performing in-situ structural repairs on metal piping and pipelines. This is based on a multifaceted and integrated (experimental and computational) approach, that uses a slurry-based coating and our patented high temperature sintering process, to build new metal in a pipe-in-pipe configuration. This can be utilized in either a complete pipe-in-pipe embodiment, or for patch repairs.

42 ENGINEERING↗
DOE OSTI2020

Efficient SF 6 /N 2 separation at high pressures using a zirconium-based mesoporous metal–organic framework

Adsorptive separation of SF 6 /N 2 mixtures is an important issue since SF 6 is a significant greenhouse gas. Although separation performances should be evaluated under high pressure conditions to find an efficient adsorbent candidate for pressure swing adsorption (PSA) processes, no studies on metal–organic frameworks (MOFs) have focused on SF 6 /N 2 separation at high pressures above 1 bar. In this study, we evaluated the potential of three hydrothermally stable adsorbents, including two MOFs (UiO-66 and UiO-67) and zeolite-13X, for SF 6 /N 2 separation under normal PSA operation pressures (~10 bar). Interestingly, UiO-67 with a high surface area and large pore size exhibited very high SF6/N2 selectivity (30~37) at 10 bar as well as a significantly large SF6 working capacity (5.94 mmol g-1) between 10 bar and 1 bar. Moreover, UiO-67 showed facile regeneration at the ambient temperature as well as good cyclic adsorption and desorption behavior during 20 cycles. These results show that UiO-67 is a potential adsorbent for adsorptive SF 6 /N 2 separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Low-thermal-budget synthesis of monolayer molybdenum disulfide for silicon back-end-of-line integration on a 200 mm platform

Two-dimensional (2D) materials are promising candidates for future electronics due to their excellent electrical and photonic properties. Although promising results on the wafer-scale synthesis (≤150 mm diameter) of monolayer molybdenum disulfide (MoS 2 ) have already been reported, the high-quality synthesis of 2D materials on wafers of 200 mm or larger, which are typically used in commercial silicon foundries, remains difficult. The back-end-of-line (BEOL) integration of directly grown 2D materials on silicon complementary metal–oxide–semiconductor (CMOS) circuits is also unavailable due to the high thermal budget required, which far exceeds the limits of silicon BEOL integration (<400 °C). This high temperature forces the use of challenging transfer processes, which tend to introduce defects and contamination to both the 2D materials and the BEOL circuits. Here we report a low-thermal-budget synthesis method (growth temperature < 300 °C, growth time ≤ 60 min) for monolayer MoS 2 films, which enables the 2D material to be synthesized at a temperature below the precursor decomposition temperature and grown directly on silicon CMOS circuits without requiring any transfer process. We designed a metal–organic chemical vapour deposition reactor to separate the low-temperature growth region from the high-temperature chalcogenide-precursor-decomposition region. We obtain monolayer MoS 2 with electrical uniformity on 200 mm wafers, as well as a high material quality with an electron mobility of ~35.9 cm 2 V -1 s -1 . Finally, we demonstrate a silicon-CMOS-compatible BEOL fabrication process flow for MoS 2 transistors; the performance of these silicon devices shows negligible degradation (current variation < 0.5%, threshold voltage shift < 20 mV). We believe that this is an important step towards monolithic 3D integration for future electronics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Microstructure based modeling of friction stir welded joint of dissimilar metals using crystal plasticity

We report the friction stir welding (FSW) process shows promising results in joining dissimilar metals which are otherwise almost impossible to join using traditional welding techniques. Being a new technique, the deformation and the failure mechanism of the joints made by the FSW process needs to be investigated. In this work, a joint between AZ31 Mg alloy and DP590 steel is modeled using phenomenological crystal plasticity formulation on the mesoscale in the form of a representative volume element (RVE). The interface of the two materials is modeled using a cohesive zone model. A parametric study has been performed to understand the effect of grain size and interface fracture toughness as well as strength on the mechanical performance of the joint. It was found that the grain size of AZ31 Mg alloy, as well as DP590 steel, has little effect on the overall joint performance. On the other hand, interface fracture toughness and strength have a significant impact on the mechanical properties of the joint

36 MATERIALS SCIENCE↗