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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

LLNL FY22 Aging and Lifetimes Exit Criteria (Milestone 8118, GC#5)

This report introduces a novel characterization tool that can rapidly collect in-situ time-dependent oxide thickness and hydride growth data together with spatial data using while-light interferometry. White-light interferometry is a non-destructive and non-contact optical surface profiling technique for materials characterization that offers excellent lateral and vertical resolution. A depleted uranium sample was used to assess the ability of white-light interferometry to provide quantitative corrosion reaction rates at metal surfaces for by hydriding and oxidation and compare this technique to existing characterization tools for capturing early-stage hydride and oxide growth kinetics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Improving Subsurface Stress Characterization for Carbon Dioxide Storage Projects

Researchers at New Mexico Tech, Los Alamos National Laboratory (LANL), Sandia National Laboratory (SNL), and other collaborators are developing a methodology to improve characterization of stress in the subsurface by means of a model-based inversion of reservoir engineering data, time lapse seismic measurements, and microseismicity. Historically, various geophysical techniques have been used in efforts to understand the state of stress in the subsurface through direct and indirect imaging of stress sensitive features (faults and fractures) and observations of transient stress related observations (time variant elastic moduli and microseismicity). Standard direct and indirect techniques for seismic fault and fracture imaging suffer from detectability limits due to reliance on high data quality and multiplicity. Variations in effective elastic properties from inversion of high quality seismic (Vertical Seismic Profile (VSP)) data may be used to infer stress near the wellbore through integration with independent experimental characterization of the stress-velocity relationship. Given a sufficiently robust observation network, microseismic emissions may be inverted to characterize focal mechanisms which, together with supporting assumptions and constraints, inform estimates of in-situ stress. While each of these techniques contributes in part to the characterization of stress within limited spatial and temporal domains, no one method provides an unambiguous stress measurement or a predictive capability over a site scale spatial extent. Challenges associated with solution non-uniqueness, measurement ambiguity, and irregular sampling may be greatly minimized through combination of one or more of independent measurements within a common framework in which realistic geological, hydrodynamic, geomechanical, and seismological constituent process models may act as constraints.

02 PETROLEUM↗
DOE OSTI2022

In Situ Tracking of Nonthermal Plasma Etching of ZIF-8 Films

Surface characterization is critical for understanding the processes used for preparing catalysts, sorbents, and membranes. Nonthermal plasma (NTP) is a process that achieves high reactivity at low temperatures and is used to tailor the surface properties of materials. In this work, we combine the capabilities of infrared reflection absorption spectroscopy (IRRAS) with NTP for the in situ interrogation of zeolitic imidazolate framework-8 (ZIF-8) thin films to probe modifications in the material induced by oxygen and nitrogen plasmas. The IRRAS measurements in oxygen plasma reveal etching of organic ligands with sequential removal of the methyl group and imidazole ring and with the formation of carbonyl moieties (C═O). In contrast, nitrogen plasma induces mild etching and grafting of nitrile groups (−C≡N). Scanning electron microscopy imaging shows that oxygen plasma, at prolonged times, significantly degrades the ZIF-8 film at the grain boundaries. Treatment of ZIF-8 membranes using mild plasma conditions yields a fivefold enhancement for H 2 /N 2 and CO 2 /CH 4 ideal selectivities and an eightfold enhancement for CO 2 /N 2 ideal selectivity. Additionally, the new tools described here can be used for spectroscopic in situ tracking of plasma-induced chemistry on thin films in general.

IRRAS↗
DOE OSTI2025

Characterization of Recrystallized Grains During Static Recrystallization of Hot-Compressed Mg–Zn–Ca Alloys Using In Situ Far-Field High-Energy Diffraction Microscopy

In this study, we explored the effect of Zn content on the static recrystallization of three 80 pct hot-compressed alloys, Mg–0.5Zn–0.1Ca wt pct (ZX050), Mg–1Zn–0.1Ca wt pct (ZX10), and Mg–3.2Zn–0.1Ca wt pct (ZX30), using far-field high-energy microscopy (ff-HEDM). Individual recrystallized grains were tracked and their 3D centroid, relative volume, and grain-averaged crystallographic orientation were measured during annealing. These measurements were used to compare the recrystallization kinetics and texture evolution of recrystallized grains in ZX alloys as a function of the Zn content. Fully recrystallized microstructures were observed for the ZX30 and the ZX10 alloys after annealing at 230 °C and 330 °C, respectively. In contrast, only a partially recrystallized microstructure for the ZX050 alloy was observed after > 1 hour of annealing at 430 °C. The resistance to recrystallization with decreasing Zn content was also confirmed by detecting faster growth rates of recrystallized grains in the ZX10 and ZX30 alloys, and slower growth rates in the ZX050 alloy. The significant recrystallization texture weakening of the ZX10 and ZX30 alloys and the development of a basal texture in the ZX05 alloy were described based on the orientation dependency of nucleation and growth of recrystallized grains. The analysis demonstrated that texture weakening was associated with increasing Zn content in Mg–Zn–Ca alloys.

Roumina, Reza [Univ. of Michigan, Ann Arbor, MI (U↗
DOE OSTI2023

Implementation and experimental validation of nonlocal damage in a large-strain elasto-viscoplastic FFT-based framework for predicting ductile fracture in 3D polycrystalline materials

Ductile materials, such as metal alloys, can undergo substantial deformation before failure. Additionally, these materials are usually of polycrystalline composition and exhibit strongly anisotropic behavior at small length scales. Previously developed fast Fourier transform (FFT)-based models can model ductile fracture of isotropic materials or the elastic–plastic behavior of anisotropic polycrystalline materials; however, there remains a need to couple both capabilities. This work extends a large-strain FFT-based crystal plasticity model to simulate ductile fracture of polycrystalline materials. In this work, a triaxiality-based continuum damage mechanics (CDM) formulation is incorporated into a large-strain elasto-viscoplastic FFT (LS-EVPFFT) framework. The CDM formulation is augmented with an integral-based nonlocal regularization approach that correctly handles gas-phase material necessary to model unconstrained surfaces. To validate the damage-enabled LS-EVPFFT framework, mesoscale copper tensile coupons were machined using microwire electrical discharge machining and experimentally characterized using electron backscatter diffraction. In-situ optical digital image correlation was performed during uniaxial testing to provide a side-by-side comparison of the experimental and computational strain fields and stress–strain responses. The damage-enabled LS-EVPFFT framework can simulate the complete macroscopic stress–strain response of ductile polycrystals to failure. The model reproduces necking behavior that qualitatively agrees with experimental observations. By leveraging the relatively low computational cost of the damage-enabled LS-EVPFFT framework, the framework presented here allows the ductile fracture response of 3D polycrystalline materials to be tractably predicted.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Stable bismuth-antimony alloy cathode with a conversion-dissolution/deposition mechanism for high-performance zinc batteries

Although a large number of intercalation cathode materials for aqueous Zn batteries have been reported, limited intercalation capacity precludes achieving a higher energy density. Here, for this work, we develop a high-performance aqueous Zn battery based on BiSb alloy (Bi 0.5 Sb 0.5 ) using a high-concentrated strong-basic polyelectrolyte. We demonstrate that a conversion-dissolution/deposition electrochemical mechanism (BiSb ↔ Bi + SbO 2 – ↔ Bi + SbO 3 – ↔ Bi 2 O 3 ) through in situ X-ray diffraction (XRD), Raman, and ex-situ X-ray photoelectron spectrometry (XPS) characterizations with the help of density functional theory calculations. The BiSb cathode delivers large capacity of 512 mAh g –1 at 0.3 Ag –1 and superior rate capability of 90 mAh g –1 even at 20 Ag –1 , and long-term cyclability with capacity retentions of 184 mAh g –1 after 600 cycles at 0.5 Ag –1 and 130 mAh g –1 after 1300 cycles at 1 Ag –1 . Remarkably, even at temperatures as low as –10 and –20 °C, capacities of 210 and 197 mAh g –1 are reserved at 1 Ag –1 , respectively. Moreover, the prepared pouch Zn//BiSb battery delivers a high energy density of 303 Wh kg –1 BiSb at 0.3 Ag –1 . When coupled with a high concentration polyelectrolyte, the Zn/BiSb battery exhibits an excellent performance over a wide temperature range (–40 to 40 °C). Our research reveals the metal cathode is promising for Zn batteries to achieve a high performance with the unique mechanism and alloys can be an effective approach to stabilize metal electrodes for cycling.

25 ENERGY STORAGE↗
DOE OSTI2023

Irradiation of ultrasonic sensors and adhesive couplants for application in light water reactor primary loop piping and components

The Electric Power Research Institute (EPRI) Nuclear Sector and US Department of Energy Light Water Reactor Sustainability Program are committed to engaging in research and development endeavors to address materials aging issues specific to long term operation of light water power reactors. To this effect, EPRI launched an industry initiative to develop nondestructive evaluation systems for online monitoring of existing cracks in light water reactor primary coolant loop piping and components. One of the goals of this initiative is to develop a sensor system (or systems) that can determine nondestructively if cracks are growing or arrested and, in the case of the former, to characterize their growth rates. A missing component of this initiative is an experimental assessment of how sensors and adhesive couplants will perform in service when exposed to chronic energetic neutron radiation, particularly at the primary coolant loop hot and cold leg dissimilar metal welds, which join the primary loop piping to the reactor pressure vessel and reside in the vicinity of the reactor core. The objective of this experimental study was to determine how ultrasonic transducers and adhesive couplants perform when exposed to irradiation in a test reactor to simulate and accelerate in-service exposure. Further, to achieve this objective, the signal stability of piezoelectric transducers and performance of adhesive couplants as a function of accumulated fast neutron fluence were characterized by collecting ultrasonic data in-situ during irradiation. Of particular interest were the ultrasonic signal quality and time decay of the amplitude of acoustic reflections as a function of fast neutron fluence. The results of the study showed that, of the 8 transducer/substrate sample assemblies tested, only 3 generated usable ultrasonic signals through the conclusion of the irradiation campaign. It was found that high temperature epoxy tends to ultrasonically couple the sensors to the substrates better than three types of refractory ceramic cements studied, as is supported by post irradiation examination. The results obtained through this experimental study will be utilized in the achievement of the overall goal of development of a sensor system to perform online monitoring of primary loop components.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Sequentially coupled flow and geomechanical simulation with a discrete fracture model for analyzing fracturing fluid recovery and distribution in fractured ultra-low permeability gas reservoirs

More accurate characterization and prediction of the in-situ distribution of fracturing fluid in fractured reservoirs are needed for enhancing well productivity. In this study, an implicit-sequentially coupled flow/geomechanics simulator incorporating an efficient discrete fracture model is developed to model fluid distribution and recovery performance of ultra-low permeability gas reservoirs. The finite-volume and finite-element methods are used for space discretization of the flow and geomechanics equations, respectively, while the backward Euler method is employed for time discretization. The flow and geomechanics equations are solved sequentially based on fixed-stress splitting. An efficient discrete-fracture model is used to explicitly model the fractured system. Flexible unstructured gridding is employed to model arbitrarily-oriented fractures. The interrelations among pore volume, permeability and geomechanical conditions are considered dynamically using two-way coupled flow and geomechanics computations. The geometry of fracture (networks) due to hydraulic fracturing has significant impacts on the fracturing fluid recovery efficiency and ensuing fluid distribution. Under the same injection volume, the fracturing fluid recovery is higher when the fracture geometry is planar. Fluid recovery is relatively lower whenever natural fractures are activated during fracturing treatments; flowback time is also shortened when complex fracture network with enlarged fracture interface is present. Fracturing fluid in hydraulic fractures may leak off into the natural fractures and subsequently imbibes into the surrounding matrix due to capillarity effects. The fracturing fluid recovery and in-situ fluid distribution are sensitive to the shut-in duration and fracture closure behavior. This study analyzes the coupled flow-geomechanical responses of fractured gas reservoirs during the post-fracturing periods. Understanding the fate of the fracturing fluid can provide insights on, to some extent, the stimulated fracture volume, size of the water invasion zone, and efficiency of the fracturing design. The simulation predictions can also provide more accurate initial reservoir conditions (e.g. distributions of different phases and pressure) for long-term well performance estimation.

42 ENGINEERING↗
DOE OSTI2022

Engineering Surface Architectures for Improved Durability in III–V Photocathodes

GaInP2 has shown promise as the wide bandgap top junction in tandem absorber photoelectrochemical (PEC) water splitting devices. Among previously reported dual-junction PEC devices with a GaInP 2 top cell, those with the highest performance incorporate an AlInP 2 window layer (WL) to reduce surface recombination and a thin GaInP2 capping layer (CL) to protect the WL from corrosion in electrolytes. However, the stability of these III-V systems is limited, and durability continues to be a major challenge broadly in the field of PEC water splitting. This work provides a systematic investigation into the durability of GaInP 2 systems, examining the impacts of the window layer and capping layer among single junction pn-GaInP 2 photocathodes coated with an MoS 2 catalytic and protective layer. The photocathode with both a CL and WL demonstrates the highest PEC performance and longest lifetime, producing a significant current for >125 h. In situ optical imaging and post-test characterization illustrate the progression of macroscopic degradation and chemical state. The surface architecture combining an MoS 2 catalyst, CL, and WL can be translated to dual-junction PEC devices with GaInP 2 or other III-V top junctions to enable more efficient and stable PEC systems.

08 HYDROGEN↗
DOE OSTI2021

Observation of an Intermediate to H 2 Binding in a Metal–Organic Framework

Coordinatively unsaturated metal sites within certain zeolites and metal–organic frameworks can strongly adsorb a wide array of substrates. While many classical examples involve electron-poor metal cations that interact with adsorbates largely through physical interactions, unsaturated electron-rich metal centers housed within porous frameworks can often chemisorb guests amenable to redox activity or covalent bond formation. Despite the promise that materials bearing such sites hold in addressing myriad challenges in gas separations and storage, very few studies have directly interrogated mechanisms of chemisorption at open metal sites within porous frameworks. Here, we show that nondissociative chemisorption of H 2 at the trigonal pyramidal Cu + sites in the metal–organic framework Cu I -MFU- 4 l occurs via the intermediacy of a metastable physisorbed precursor species. In situ powder neutron diffraction experiments enable crystallographic characterization of this intermediate, the first time that this has been accomplished for any material. Evidence for a precursor intermediate is also afforded from temperature-programmed desorption and density functional theory calculations. Here, the activation barrier separating the precursor species from the chemisorbed state is shown to correlate with a change in the Cu + coordination environment that enhances p-backbonding with H 2 . Ultimately, these findings demonstrate that adsorption at framework metal sites does not always follow a concerted pathway and underscore the importance of probing kinetics in the design of next-generation adsorbents.

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

Low-loss superconducting titanium nitride grown using plasma-assisted molecular beam epitaxy

Titanium nitride (TiN) is a known superconducting material that is attractive for use as passive components in superconducting circuits for both conventional and quantum information devices. In contrast to conventional synthesis techniques, here, plasma-assisted molecular beam epitaxy is reported to produce high-quality TiN on bare silicon wafers. Using a rf-plasma source to crack the nitrogen molecules and a conventional high-temperature effusion cell for titanium, TiN growth is completed under nitrogen-rich conditions. The growth and nucleation is monitored in situ, while the structure and composition are characterized using x-ray diffraction, atomic force microscopy, x-ray photoelectron spectroscopy, secondary ion mass spectroscopy, and scanning transmission electron microscopy. The stoichiometric TiN (111) films sit on an amorphous nitride layer with low impurity concentrations. The films superconduct with Tc=5.4 K, and coplanar waveguide resonators are fabricated with a small center width of 6 μm that demonstrate single-photon quality factors approaching 1M and high-power quality factors over 5M without observing saturation.

Richardson, C. J. K. (ORCID:0000000188175347)↗
DOE OSTI2021

A large enhancement of ionic conductivity in SrCoO 2.5 controlled by isostructural phase transition and negative linear compressibility

The exploration of next-generation materials and the underlying mechanisms for high ionic conductivity have been the mainstay of the study in the solid state ionic field, but with limited success. Here, we performed closely integrated in situ high-pressure structural and electronic characterizations on SrCoO 2.5 , a typical material for solid fuel cell application. We discovered that the activation energy for ionic transport decreased by approximately 47% at 13.6 GPa upon compression, demonstrating a large enhancement of conductivity. Such a desired functional behavior is strongly interlinked with the pressure-driven isostructural phase transition at which negative linear compressibility occurs along c-lattice, weakening the interaction between Co and O atoms and then enhancing the ionic diffusion. Our results provide fundamental insight of the solid ionic mechanism and materials-by-design for future high-performance oxides.

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

An experimental study of the existence regions and non-linear interactions of drift wave and Kelvin–Helmholtz instabilities in a linear magnetized plasma

Experimental observations of the intrinsic excitation and non-linear interactions of drift wave (DW) and Kelvin–Helmholtz (KH) instabilities in a linear magnetized plasma column are presented. The experiments are carried out in the inverse mirror plasma experimental device (IMPED)—a cylindrical, magnetized, linear plasma machine designed to study low-frequency waves and instabilities in plasma. A novel feature of IMPED is the ability to control plasma profiles, such as the density n(r)⁠, electron temperature T e (r)⁠, and plasma potential V p (r) by varying the ratio Rm of the magnetic field in the main chamber to that in the source chamber. At high values of Rm, higher-density gradient scale length promotes the drift wave (DW) instability while lower Rm value results in a higher radial electric field, inducing a sheared poloidal flow that enhances the dominance of the Kelvin–Helmholtz (KH) mode. The background and fluctuating plasma parameters are characterized using various configurations of multiple in situ electric probes at different spatial locations to quantify the local gradients that excite the low-frequency primary instabilities. Statistical, spectral, and bispectral analysis of the density and potential signals help identify these modes in terms of wave number, frequency, phase, and amplitude and also delineate the nature of their non-linear interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

The role of local shipping emissions in aerosol-cloud interactions in the central Arctic

Arctic shipping is projected to increase as sea ice retreats, yet the impact of modern low-sulfur ship emissions on Arctic clouds and radiation remain poorly constrained. We use year-long in situ observations from the MOSAiC expedition to characterize ship-aerosol-cloud interactions for an icebreaker burning ultra-low sulfur fuel (0.1% mass per mass). Exhaust plumes were found to be strongly enriched in Aitken-mode particles, organic aerosol, and black carbon, but showed no detectable enhancement in particulate sulfate. Despite reduced hygroscopicity relative to ambient aerosols, ship emissions substantially increased local cloud condensation nuclei concentrations. A droplet activation parameterization was applied to quantify responses in cloud droplet number concentration ( N d ) to ship-induced perturbations in low-level Arctic clouds. In winter, abundant background accumulation-mode particles from Arctic haze supplied nearly all cloud droplets, while additional particles from ship emissions had little impact on N d . In contrast, during summer months, when unperturbed background aerosol concentrations are low, ship emissions nearly doubled N d compared to average background conditions and increased N d by a factor of five compared to very clean background conditions (25th percentile of background aerosol number concentrations). Longwave radiative transfer simulations for typical conditions of summer Arctic low-level clouds/fog suggest that these ship-induced increases in N d locally (i.e. <100 km downwind) lead to enhanced net surface longwave fluxes and consequent warming, primarily for optically thin clouds (liquid water path (LWP) ⩽ 30 g·m −2 ). For LWP = 10 g · m −2 , ship emissions lead to an increase of 1 W · m −2 in cloud longwave forcing at the surface compared to average unperturbed conditions (+7% relative increase), and up to 4 W · m −2 when compared to very clean background conditions (+22% relative increase). Even ultra-low sulfur fuel emissions can therefore locally and episodically modify Arctic cloud microphysics and radiative properties, especially during summer, implying that future increases in Arctic shipping could have non-negligible regional climate impacts.

Arctic↗
DOE OSTI2022

The Inner Shell Spectroscopy beamline at NSLS-II: a facility for in situ and operando X-ray absorption spectroscopy for materials research

The Inner Shell Spectroscopy (ISS) beamline on the 8-ID station at the National Synchrotron Light Source II (NSLS-II), Upton, NY, USA, is a high-throughput X-ray absorption spectroscopy beamline designed for in situ, operando, and time-resolved material characterization using high monochromatic flux and scanning speed. This contribution discusses the technical specifications of the beamline in terms of optics, heat load management, monochromator motion control, and data acquisition and processing. Results of the beamline tests demonstrating the quality of the data obtainable on the instrument, possible energy scanning speeds, as well as long-term beamline stability are shown. The ability to directly control the monochromator trajectory to define the acquisition time for each spectral region is highlighted. Examples of studies performed on the beamline are presented. The paper is concluded with a brief outlook for future developments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Advancements in Constitutive Model Calibration: Leveraging the Power of Full‐Field DIC Measurements and In Situ Load Path Selection for Reliable Parameter Inference

Accurate material characterization and model calibration are essential for computationally supported high-consequence engineering decisions. Historically, characterization and calibration methods (1) use simplified test specimen geometries and global data, (2) cannot guarantee that sufficient characterization data are collected for a specific model of interest, (3) use deterministic methods that provide best-fit parameter values with no uncertainty quantification, and (4) are sequential, inflexible, and time-consuming. This work brings together several recent advancements into an improved workflow called interlaced characterization and calibration (ICC) that advances the state-of-the-art in constitutive model calibration. The ICC paradigm (1) employs tools to efficiently use full-field data to calibrate high-fidelity material models, (2) aligns the data needed with the data collected by adopting an optimal experimental design protocol, (3) quantifies parameter uncertainty through Bayesian inference and (4) incorporates these advancements into a quasi real-time feedback loop. The ICC framework is demonstrated here on the calibration of a material model using simulated full-field data for an aluminium cruciform specimen being deformed biaxially. The cruciform is actively driven through the myopically preferred load path using Bayesian optimal experimental design, which selects load steps that yield the maximum expected information gain (EIG). Principal component analysis (PCA) is performed on the model predictions of full-field displacements, and fast surrogate models are built to approximate the input-output relationships of the expensive finite element model. Furthermore, the tools developed and demonstrated here show that high-fidelity constitutive models can be efficiently and reliably calibrated with quantified uncertainty, thus supporting credible decision-making and potentially increasing the agility of solid mechanics modelling by enabling utilization of computational simulations at earlier stages of the design cycle.

Bayesian optimal experimental design↗