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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

A Complete and Accurate Description of Superconductivity of AlB{sub 2}-Type Structures from Phonon Dispersion Calculations

A predictive tool for the design of new, higher-temperature superconductors requires a simple, first-principles technique based on well-established axioms as embodied in density functional theory (DFT), without post-calculation corrections or increased levels of complexity. We show that anomalies in the calculated phonon dispersions of compounds with AlB{sub 2}-type structures are good descriptors of their superconducting transition temperatures. This ab initio methodology has proven robust for descriptions of the superconductivity of MgB{sub 2} and other related AlB{sub 2}-type structures, the different isotopic forms of MgB{sub 2}, a series of substituted MgB{sub 2} compositions with Al and with transition metals, the pressure dependence of the superconductivity of MgB{sub 2}, and various temperature effects. Calculated values are well correlated with experimentally determined values within experimental errors, when sufficiently fine k-grids are used to resolve Fermi surface details. This methodology provides invaluable insight on the mechanisms of superconductivity, can be extended to other crystal systems, and has been used to predict superconducting T{sub c} for new compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Multifunctional polymer dispersions for biomedical assays obtained by heterophase radical polymerization

Methods for the preparation of multifunctional dispersions of polymer particles (DPP) in the course of free radical heterophase polymerization, which provides careful control of both macromolecular and colloidal properties, are considered. Approaches that, according to the polymerization technique, make it possible to control the particle diameter and shape, particle size distribution, colloidal stability, morphology, surface chemistry and functionality, as well as the formation of organo-inorganic hybrid particles, are demonstrated. The possibilities of DPP application in homogeneous and heterogeneous assays and cell labelling are reviewed. The use of DPP leads to decrease the reaction scales and costs and to increase the speed, sensitivity, selectivity, and reproducibility of assays.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Characterization of Dispersion Strengthened Copper Alloy Prepared by Internal Oxidation Combined with Mechanical Alloying

Cu-3.6 vol.% Al{sub 2}O{sub 3} dispersion strengthened alloy was prepared by mechanical alloying (MA) of internal oxidation Cu-Al powders. The lattice parameter of Cu matrix decreased with milling time for powders milled in argon, while the abnormal increase of lattice parameter occurred in the air resulting from mechanochemical reactions. With a quantitative analysis, the combined method makes residual aluminum oxidized completely within 10-20 h while mechanical alloying method alone needs longer than 40 h. Lamellar structure formed and the thickness of lamellar structure decreased with milling time. The size of Al{sub 2}O{sub 3} particles decreased from 46 to 22 nm after 40 h milling. After reduction, core–shell structure was found in MAed powders milled in the air. The compacted alloy produced by MAed powders milled in the argon had an average hardness and electrical conductivity of 172.2 HV and 82.1% IACS while the unmilled alloy’s were 119.8 HV and 74.1% IACS due to the Al{sub 2}O{sub 3} particles refinement and residual aluminum in situ oxidization.

36 MATERIALS SCIENCE↗
DOE OSTI2019

EBSD Study on Processing Domain Parameters of Oxide Dispersion Strengthened 18Cr Ferritic Steel

This paper presents the results of an experimental study aimed to identify hot working domains in oxide dispersion strengthened (ODS) 18Cr ferritic steel over a wide range of temperatures (1323-1473 K) and strain rates (0.01-10 s{sup −1}). The experimental data were obtained by uniaxial compression test using the Gleeble-1500D simulator in this range of temperature and strain rate. An inverse relationship with temperature and positive strain rate sensitivity associated with dynamic recovery and recrystallization, which is influenced by temperature and strain rate, was derived from the flow stress. Based on the processing map generated at 0.5 true strain, using rate dynamic material model (DMM) approach and the calculated instability parameter (ξ(ϵ́))>0, the optimum processing domain has been determined for this steel. The most favorable processing parameters are found in the temperature ranges of 1350-1450 K with a strain rate of 0.01 s{sup −1} and 1473 K with a strain rate 0.1 s{sup −1} with peak efficiency of 30 and 35%, respectively. The material flow behavior was studied using scanning electron microscopy (SEM)-based EBSD microstructural characterization. The steel subjected to 1323 K at high strain rate 10 s{sup −1} in the low-efficiency workability region showed low aspect ratio as compared to the elongated bamboo-like initial microstructure; however, minimum strain rate (0.01 s{sup −1}) showing that localized slip/shearing is the key mechanism and fiber texture studied from the intensity distribution of inverse pole figure showed the presence of significant amount of θ-fibers. In contrast, dynamic recrystallization dominated at higher efficiency region in the safe domain of processing map and γ-fiber texture was evident in the specimen deformed at 1373 and 1473 K with strain rate of 0.01 and 0.1 s{sup −1}, respectively, which is responsible for the change in the initial 〈1 1 0〉//ED α-fiber texture.

36 MATERIALS SCIENCE↗
DOE OSTI2021

AFRL Additive Manufacturing Modeling Series: Challenge 1, Characterization of Residual Strain Distribution in Additively-Manufactured Metal Parts Using Energy-Dispersive Diffraction

A machine component fabricated by additive manufacturing (AM) of metal powders often possesses steep residual stress gradients with significant magnitudes due to large temperature gradients that transpire within a localized area during fabrication. These processing-induced residual stresses can cause distortion of the part, and if they are of significant magnitude, they could induce cracking of the component, degrade printability, and/or diminish subsequent mechanical performance. The ability to predict these residual stresses imparted by AM is an important step in permeating AM technology for advanced manufacturing. Calibration and validation of AM process models used for prediction are, therefore, a critical step in understanding the origin and mitigating the challenges associated with residual stresses inherent to the AM process. In the present work, the residual strain distributions in components with simple geometries fabricated by a laser powder bed fusion (LBPF) process were characterized non-destructively using energy-dispersive X-ray diffraction in support of the US Air Force Research Laboratory Additive Manufacturing Modeling Challenge Series Groeber et al. (JOM 70:441-448, 2018). The measurement setup and approach are described in detail so that the data can be used as a benchmark to calibrate and validate models for the prediction of macro-scale residual stresses due to the LPBF process.

36 MATERIALS SCIENCE↗
DOE OSTI2018

High-order conservative difference scheme for a model of nonlinear dispersive equations

A high-order nonlinear conservative difference scheme method is proposed to solve a model of nonlinear dispersive equation: RLW-KdV equation. The existence of the solution was proved by the Brouwer fixed point theorem. The unconditional stability besides uniqueness of the difference scheme are also obtained. The convergence of the proposed method is proved to be fourth-order in space and second-order in time in the discrete L{sup ∞}-norm. An application on the RLW equation is discussed numerically in detail. Furthermore, interaction of solitary waves with different amplitudes are shown. The three invariants of the motion are evaluated to show the conservation properties of the system. The temporal evaluation of a Maxwellian initial pulse is then studied. At last some numerical examples are reported to confirm the theoretical results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

PCG method with Strang’s circulant preconditioner for Hermitian positive definite linear system in Riesz space fractional advection–dispersion equations

In this paper, preconditioned conjugate gradient (PCG) method with Strang’s circulant preconditioner is investigated to solve the Hermitian positive definite linear systems, which is result from the Crank–Nicolson (C-N) finite difference scheme with the weighted and shifted Grünwald difference (WSGD) operators to discretize the Riesz space fractional advection–dispersion equation (RSFADE). We show that the spectrum of the preconditioned matrix is clustered around 1, and the singular values of the preconditioned matrix are uniformly bounded away from zero under a certain condition, respectively; hence the PCG method, when applied to solving the preconditioned system, converges superlinearly. Moreover, the complexity in each iteration of the PCG method is O(Nlog N) via using the fast Fourier transforms, where N is the matrix size. Numerical experiments are included to demonstrate the effectiveness of our approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Water-Dispersible CsPbBr 3 Perovskite Nanocrystals with Ultra-Stability and its Application in Electrochemical CO 2 Reduction

Thanks to the excellent optoelectronic properties, lead halide perovskites (LHPs) have been widely employed in high-performance optoelectronic devices such as solar cells and light-emitting diodes. However, overcoming their poor stability against water has been one of the biggest challenges for most applications. Herein, we report a novel hot-injection method in a Pb-poor environment combined with a well-designed purification process to synthesize water-dispersible CsPbBr 3 nanocrystals (NCs). The as-prepared NCs sustain their superior photoluminescence (91% quantum yield in water) for more than 200 days in an aqueous environment, which is attributed to a passivation effect induced by excess CsBr salts. Thanks to the ultra-stability of these LHP NCs, for the first time, we report a new application of LHP NCs, in which they are applied to electrocatalysis of CO 2 reduction reaction. Noticeably, they show significant electrocatalytic activity (faradaic yield: 32% for CH 4 , 40% for CO) and operation stability (> 350 h).

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

Chapter 5.01 - Organic Electronic Devices With Water-Dispersible Conducting Polymers

This chapter details the history, chemistry, characterization, and application of water-dispersible conducting polymers. These materials can be produced through versatile synthetic routes and possess unique doping chemistries. The nature of their conductivity has been investigated through characterization of optical, electrochemical, and structural properties. Applications in thin-film transistors, light-emitting diodes, solar cells, and electrochromic devices are described.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Multiscale investigations of nanoprecipitate nucleation, growth, and coarsening in annealed low-Cr oxide dispersion strengthened FeCrAl powder

A major challenge in the design of oxide dispersion strengthened (ODS) FeCrAl alloys is the optimization of the fine-scale particle size distribution that provides both beneficial mechanical properties and irradiation resistance. To address this obstacle, the nucleation, growth, and coarsening of the fine-scale (Y,Al,O) nanoprecipitates within an ODS FeCrAl powder was studied using atom probe tomography (APT) and small-angle neutron scattering (SANS). Mechanically alloyed Fe10Cr-6.1Al-0.3Zr + Y 2 O 3 wt.% (CrAZY) powders were heated in-situ from 20 to 1000 °C to capture the nucleation and growth of the nanoprecipitates using SANS. Furthermore, CrAZY powders were annealed at 1000 °C, 1050 °C, and 1100 °C for ageing times from 15 min to 500 h followed by either APT or magnetic SANS to study the structure, composition, and coarsening kinetics of the nanoprecipitates at high temperature. In-situ SANS results indicate nanoprecipitate nucleation and growth at low temperatures (200–600 °C). APT results revealed compositions corresponding to the cubic Y 3 Al 5 O 12 garnet (YAG) stoichiometry with a possible transition towards the perovskite YAlO3 (YAP) phase for larger precipitates after sufficient thermal ageing. However, magnetic SANS results suggest a defective structure for the nanoprecipitates indicated by deviations of the calculated A-ratio from stoichiometric (Y,Al,O) phases. Particle coarsening kinetics follow n = 6 power law kinetics with respect to particle size, but the mechanism cannot be explained through the dislocation pipe diffusion mechanism. In conclusion, the potential effect of precipitate coarsening during pre- and post-consolidation heat treatments on the irradiation resistance of ODS FeCrAl alloys is discussed with respect to sink strength maximization.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dissolution zone model of the oxide structure in additively manufactured dispersion-strengthened alloys

The structural evolution of oxides in dispersion-strengthened superalloys during laser-powder bed fusion is considered in detail. Alloy chemistry and process parameter effects on oxide structure are assessed through a parameter study on the model alloy Ni-20Cr, doped with varying concentrations of Y 2 O 3 and Al. Small angle neutron scattering measurements of the dispersoid size distribution show the dispersoid size increases with higher laser power, slower scan speed, and increasing Y 2 O 3 and Al content. Complementary electron microscopy measurements reveal reactions between Y 2 O 3 and Al, even in nanoscale dispersoids, and the presence of micron-scale oxide slag inclusions in select specimens. A scaling analysis of mass and momentum transport within the melt pool, presented here, establishes that diffusional structural evolution mechanisms dominate for nanoscale dispersoids, while fluid forces and advection become significant for larger slag inclusions. These findings are developed into a theory of dispersoid structural evolution, integrating quantitative models of diffusional processes – dispersoid dissolution, nucleation, growth, coarsening – with a reduced order model of time-temperature trajectories of fluid parcels within the melt pool. Calculations of the dispersoid size in single-pass melting reveal a zone in the center of the melt track in which the oxide feedstock fully dissolves. Within this zone the final Y 2 O 3 size is independent of feedstock size and determined by nucleation and growth kinetics. If the dissolution zones of adjacent melt tracks overlap sufficiently with each other to dissolve large oxides, formed during printing or present in the powder feedstock, then the dispersoid structure throughout the build volume is homogeneous and matches that from a single pass within the dissolution zone. Gaps between adjacent dissolution zones result in oxide accumulation into larger slag inclusions. Predictions of final dispersoid size and slag formation using this dissolution zone model match the present experimental data and explain process-structure linkages speculated in the open literature.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Co-existence of atomically dispersed Ru and Ce 3+ sites is responsible for excellent low temperature N 2 O reduction activity of Ru/CeO 2

Nitrous oxide N 2 O reduction is a big challenge due to high global warming potential of N 2 O. (~300 times higher compared with CO 2 ). The best known catalysts, such as Rh/ceria, require relatively high temperatures for N 2 O decomposition. Herein, we report that Ru/ceria catalysts with low Ru loading of ~0.25 wt% efficiently catalyze low temperature N 2 O reduction by CO starting at 100 °C (full N 2 O conversion below 200 °C) under industrially relevant flow rates and gas concentrations. Further, this remarkable performance stems from maintaining isolated Ru cations even on reduced ceria surface and, simultaneously, the propensity of Ru to affect ceria surface to form labile surface oxygen thereby creating large number of oxygen vacancies (Ce +3 cations) in the presence of CO. In contrast, for Rh/CeO 2 catalysts with equivalent metal loading, the activity is much lower because atomically dispersed Rh sinters into metallic clusters at the onset reaction temperature (~200 °C): these clusters are much less effective than isolated single Ru ions, with lower Ce +3 concentration maintained on reduced Rh/CeO 2 catalyst. Our study highlights the benefits of gaining molecular-level insight into the dynamic nature of catalytically active sites under reaction conditions for preparing catalysts containing low loading of precious metals with unsurpassed low temperature activity.

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

In-situ monitoring of atomically dispersed Pt sites supported on OMS-2 during CO 2 activation

Atomically dispersed catalysts have drawn great interest lately, as they showcase a high density of active sites, selectivity, and high turnover frequencies in oxidation chemistry due to labile oxygen activation. In contrast, the applications of these catalysts have lagged in reduction reactions due to the ambiguity caused by the sintering and restructuring of active sites. To bridge this gap, the evolution of Pt 4+ isomorphically substituted into an octahedral molecular sieve structure (OMS-2) under reductive conditions was correlatively characterized using multiple in-situ analytical techniques such as ambient pressure X-ray photoelectron spectroscopy, environmental transmission electron microscopy, and solid-state nuclear magnetic resonance. The surface dynamics of the Pt single atoms were revealed during the Reverse Water Gas Shift (RWGS) reaction, where the active sites were identified as two-coordinated platinum single atoms. Under reaction, we show nonbinding atoms adjacent to the single atoms restructured the motif of the single atoms to Pt 2+ via ion mobility of potassium, increasing the activation energy by 25.6 kJ/mol. Here, this work also highlights the potential for increased stability of the single atom sites via isomorphic substitution of the metal oxide support, since the Pt-OMS-2 catalyst retained activity for about 33 h before deactivation, after which nanoparticles were observed in TEM images. This work offers a new perspective in single atom synthesis using the metal oxide as the host for the single atom site, instead of adatoms on the surface

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Improving stability of ALD ZrN thin film coatings over U-Mo dispersion fuel

Atomic layer deposition (ALD) of ZrN is a candidate technology for coating U-Mo dispersion fuel as a diffusion barrier coating. During the early development stages of the coating the ZrN deposition showed to be mechanically unstable and ultimately resulted in spalling. Based on experimental outcomes it was found that instabillity can be eliminated through the introduction of a thin amorphous (a) Al 2 O 3 interlayer coating deposited in between the ~1-μm thick ZrN and the U-Mo. substrate. To elucidate these findings simulations were performed with density functional theory (DFT) to measure work of adhesions at different interfaces while finite element modeling (FEM) was performed to measure the residual stress distribution. DFT indicated that the ZrN coating deposited over (a)-Al 2 O 3 is ~2.5 times stronger when compared to direct deposition over U or UO 2 substrate. While calculations from FEM recognized; (1) large stress concentrations can originate from the irregularly distributed native surface oxides (UO 2 ) over U-Mo and (2) stress concentrations can be reduced if those surface UO 2 can be modified to a uniform layer (achieved after application of a 8 nm (a)-Al 2 O 3 interlayer). These results provided explanations and confirmed the role played by interlayer in eliminating the original mechanical instability of the ZrN.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Tailoring catalyst layer structures for anion exchange membrane fuel cells by controlling the size of ionomer aggreates in dispersion

The development of anion exchange membranes and ionomers plays a critical role in performance of anion exchange membrane fuel cells. However, the optimal design of catalyst layer structures still remains unexplored despite its significance. Herein, the rational design guide is presented for cathode and anode catalyst layers using m-TPN1 ionomer by controlling the size of ionomer aggregates in dispersion and comparing various catalyst layer structures. The size of m-TPN1 aggregates decreases, creating a more uniform ionomer distribution and a larger triple-phase-boundary. As ionomer distribution of the cathode catalyst layer becomes more uniform, the power density of membrane-electrode-assembly is enhanced. Also, the power density at fully humidified condition strongly correlates with the porosity of anode catalyst layer due to the limitation of hydrogen transport at anode by water flooding.

42 ENGINEERING↗
DOE OSTI2024

Mechanistic study of direct coupling of CO 2 and C 2 H 4 over atomically dispersed metal at graphene edges

Direct coupling of CO 2 and ethylene (hereinafter DCCE) to acrylic acid is valuable for valorizing CO 2 to manufacture acrylate-derived products. However, previous studies in DCCE have been limited on molecular catalysts with challenges in improving catalytic performance. In this work, we employed density functional theory calculations and ab initio molecular dynamics simulations to investigate the heterogeneous catalysis of DCCE over atomically dispersed metal centers at nitrogen-doped zigzag edge of graphene. Based on competitive adsorption and structural stability, Mo, Cr, V, Ru, and Ni active sites are chosen to explore the reaction kinetics. Here, we find that the activation barriers are determined by the charge redistribution at transition states, which explains the trend of activity for the C-C coupling and the hydrogen transfer, two key steps in DCCE. Furthermore, we show that the intramolecular hydrogen transfer (rate-limiting step) is hindered due to the lack of local coordinate at the active sites. We thus propose to use co-adsorbed water as a “proton-exchanger” following a water-assisted route, and show that the activation barriers are reduced over all metal centers. Particularly, water promotes the hydrogen transfer over metals with strong CO 2 -ethylene co-activation and facile C-C coupling kinetics, which could be considered promising for DCCE. In both mechanisms, the stability of metallactone intermediate can be used to predict the catalytic activity. It is anticipated that the insights from this work can provide guidelines for mimicking well-defined multifunctional active sites in molecular catalysts to design heterogeneous catalysts for such C-C coupling, which advances catalytic utilization of CO 2 .

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

phq: A Fortran code to compute phonon quasiparticle properties and dispersions

We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and lifetimes, are extracted from mode-projected velocity auto-correlation functions (VAF) of modes sampled by molecular dynamics (MD) trajectories. Using renormalized frequencies as input, the code next constructs an effective harmonic force constant matrix to calculate anharmonic phonon dispersions over the whole Brillouin zone and thus the anharmonic free energy in the thermodynamic limit ( N → ∞ ). A detailed description of all the input parameters and the subroutines is provided as well. We illustrate the use of this code to compute ab initio temperature-dependent anharmonic phonons of Si in the diamond structure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

SEM petrography of dispersed organic matter in black shales: A review

Organic matter (OM)-hosted pores are important constituents of the pore system of black shales and play a crucial role in determining their methane adsorption capacity and porosity. OM-hosted pores are generally observed and described with scanning electron microscope (SEM) on Ar ion-milled surfaces. However, SEM imaging is not able to reliably distinguish OM types and relate the observed pores to specific macerals. Partly because of this inability to relate organic pores to macerals, the evolution of organic porosity during thermal maturation remains poorly understood. In this paper, we review the petrographic characteristics of dispersed organic matter (DOM) in black shales under the SEM. Organic petrographic classification of DOM developed for reflected-light microscopy is so far the most practical method when describing DOM in black shales under the SEM because this classification has information on the origin of DOM. Therefore, correlative microscopy (combination of reflected-light and electron microscopy) is the most effective method to identify both OM types and OM-hosted pores. This method, however, is not readily available to most researchers. Although identifying OM on the basis of SEM observations is a challenging task, it is achievable provided there is a good understanding of the studied shales, especially their thermal maturity and original OM composition. Therefore, the overall objective of this paper is to review petrographic characteristics of DOM in black shales under the SEM to provide some guidelines for identifying DOM from SEM observations. We also review factors that control the formation and preservation of OM-hosted pores. OM-hosted pores consist of primary and secondary organic pores. Primary organic pores are pores inherited from the biological structure of the original OM. Secondary organic pores develop during hydrocarbon generation and expulsion from oil-prone OM and are hosted by solid bitumen or pyrobitumen. The development of secondary organic pores is controlled by thermal maturity and OM type, and their preservation is subject to thermal maturity, OM content, and mineralogical composition. The presented view of the evolution of micropore and mesopore characteristics of OM with thermal maturity is based on data from the literature. The specific surface area and pore volume of OM in black shales follow a parabolic pattern with increasing thermal maturity (quantified via vitrinite reflectance, R o ). The initial increase reflects development of OM-hosted pores, and the subsequent decrease is due to denser stacking of aromatic units in the macromolecular structure of OM, with maximum values (specific surface area ~ 300 m 2 /g and pore volume ~ 0.3 cm 3 /g) reached at R o values in the 2.5-3.5% range. The contribution of OM-hosted pores to the pore characteristics of black shales depends on OM content, OM type, and thermal maturity.

03 NATURAL GAS↗