Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “oxide interfaces”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

In-situ ETEM study of plasma-facing tungsten nanofuzz oxidation at atmospheric pressure: Microstructure evolution and substrate-free oxidation kinetics

To enable sustainable carbon-free fusion energy, managing reactor structural material degradation during normal operation as well as accident scenarios is vital. Tungsten (W) plasma-facing materials (PFMs) are susceptible to aggressive high-temperature oxidation during air-ingress fusion reactor accidents, yet there's a lack of oxidation kinetic data for irradiated tungsten. Here, in this study, we utilize atmospheric environmental transmission electron microscopy (ETEM) to present the first kinetic data for substrate-free W nanofuzz oxidation at 400 ºC and 500 ºC in 1 bar dry air. Comparison with pristine bulk W during the early parabolic stage suggests an irradiationdecelerated oxidation for W nanofuzz. Our time-resolved in-situ characterization reveals a durable amorphous surface oxide, likely promoted by high-flux He + irradiation-induced surface defects, serving as an effective passivating layer that impedes nanofuzz oxidation onset. This surface oxide layer also interfaces well with newly formed orthorhombic WO 3 , facilitated by stress relief through He bubble shrinkage, providing lasting passivating protection throughout the nanofuzz parabolic oxidation. This new finding challenges conventional notions of irradiation's negative impact on metal oxidation, and calls for advanced characterization to enhance our understanding of fusion energy materials degradation, informed by further accident modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Boosting Tin Perovskite Solar Cell Performance via Light-Induced Interface Doping

Continuous breakthroughs have been achieved in the photoelectric conversion efficiency (PCE) of tin-based perovskite solar cells (TPSCs) in recent years. Inspired by performance improvements observed during device storage, we identified beneficial light-induced interface doping (LIID) in the TPSCs. In situ analyses using X-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy reveal that ion migration and oxidation at the interface induce beneficial doping effects, enhancing carrier transport and significantly boosting device performance. By implementing specific illumination techniques or maximum power point tracking (MPPT) methods to achieve LIID, we increased the open-circuit voltage while maintaining a high short-circuit current, reaching a PCE of up to 14.91%. Furthermore, this efficiency was sustained at 70% of its maximum value after nearly 900 h of continuous operation. Our study introduces a novel approach to addressing energy band mismatch, paving the way for improved efficiency in tin-based perovskite solar cells.

Sun, Mulin↗
DOE OSTI2015

Yttrium scandate thin film as alternative high-permittivity dielectric for germanium gate stack formation

We investigated yttrium scandate (YScO{sub 3}) as an alternative high-permittivity (k) dielectric thin film for Ge gate stack formation. Significant enhancement of k-value is reported in YScO{sub 3} comparing to both of its binary compounds, Y{sub 2}O{sub 3} and Sc{sub 2}O{sub 3}, without any cost of interface properties. It suggests a feasible approach to a design of promising high-k dielectrics for Ge gate stack, namely, the formation of high-k ternary oxide out of two medium-k binary oxides. Aggressive scaling of equivalent oxide thickness (EOT) with promising interface properties is presented by using YScO{sub 3} as high-k dielectric and yttrium-doped GeO{sub 2} (Y-GeO{sub 2}) as interfacial layer, for a demonstration of high-k gate stack on Ge. In addition, we demonstrate Ge n-MOSFET performance showing the peak electron mobility over 1000 cm{sup 2}/V s in sub-nm EOT region by YScO{sub 3}/Y-GeO{sub 2}/Ge gate stack.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Interfacial oxygen under TiO{sub 2} supported Au clusters revealed by a genetic algorithm search

We present a density functional theory study of the oxidation of 1D periodic rods supported along the [001] direction on the rutile TiO{sub 2}(110) surface. The study shows evidence for an oxidation of the interface between the supported Au and the TiO{sub 2} crystal. The added O atoms adsorb at the 5f-Ti atoms in the through under the Au rod and are stabilized by charge transfer from the nearest Au atoms. Despite an extensive search, we find no low energy barrier pathways for CO oxidation involving CO adsorbed on Au and O at the perimeter of the Au/TiO{sub 2} interface. This is in part attributed the weak adsorption of CO on cationic Au at the perimeter.

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

Electric field control of the γ-Al{sub 2}O{sub 3}/SrTiO{sub 3} interface conductivity at room temperature

Controlling interfaces using electric fields is at the heart of modern electronics. The discovery of the conducting interface between the two insulating oxides LaAlO{sub 3} (LAO) and SrTiO{sub 3} (STO) has led to a number of interesting electric field-dependent phenomena. Recently, it was shown that replacing LAO with a spinel γ-Al{sub 2}O{sub 3} (GAO) allows a good pseudo-epitaxial film growth and high electron mobility at low temperatures. Here, we show that the GAO/STO interface resistance, similar to LAO/STO, can be tuned by orders of magnitude at room temperature using the electric field of a backgate. The resistance change is non-volatile, bipolar, and can be tuned continuously rather than being a simple on/off switch. Exposure to light significantly changes the capabilities to tune the interface resistance. High- and low-resistive states are obtained by annihilation and creation, respectively, of free n-type carriers, and we speculate that electromigration of oxygen vacancies is the origin of the tunability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Surface Hydration and Hydroxyl Configurations of Gibbsite and Boehmite Nanoplates

Discontinuation of the bulk structure at the interface between metal oxide particles and water leads to altered bonding characteristics and unique facet-dependent molecular environments. Surface hydration and consequent hydroxylation adds further complexity to the interface, details that for metal (oxy)hydroxides are especially difficult to isolate from the background signal of bulk structural hydroxyls. Here we probe for the first time the hydroxylation and hydration structures on basal surfaces of gibbsite (?-Al(OH)3) and boehmite (?-AlOOH) nanoplates at ambient conditions, using the interface-sensitive technique vibrational sum frequency generation spectroscopy (VSFG). Hydroxyl stretching modes at the interfaces with adsorbed water layers compared directly to Raman and infrared bulk modes show that while gibbsite surface frequencies were sharp and nearly identical to those in the bulk, boehmite surface hydroxyls displayed a very different broad spectrum of states. Ab initio molecular dynamics simulations of both basal surfaces with and without hydration waters reveal that gibbsite surface hydroxyls interact only weakly with overlying hydration waters remaining essentially unperturbed, whereasthose on boehmite can interact more strongly facilitated by higher configurational degrees of freedom at the interface. The findings clearly unveil substantial differences in the hydrated interfacial dynamics of these two otherwise similar materials, with implications for their interfacial chemistry and wettability.

Sassi, Michel JPC↗
DOE OSTI2017

Carbon Inputs From Riparian Vegetation Limit Oxidation of Physically Bound Organic Carbon Via Biochemical and Thermodynamic Processes: OC Oxidation Processes Across Vegetation

In light of increasing terrestrial carbon (C) transport across aquatic boundaries, the mechanisms governing organic carbon (OC) oxidation along terrestrial-aquatic interfaces are crucial to future climate predictions. Here, we investigate biochemistry, metabolic pathways, and thermodynamics corresponding to OC oxidation in the Columbia River corridor. We leverage natural vegetative differences to encompass variation in terrestrial C inputs. Our results suggest that decreases in terrestrial C deposition associated with diminished riparian vegetation induce oxidation of physically-bound (i.e., mineral and microbial) OC at terrestrial-aquatic interfaces. We also find that contrasting metabolic pathways oxidize OC in the presence and absence of vegetation and—in direct conflict with the concept of ‘priming’—that inputs of water-soluble and thermodynamically-favorable terrestrial OC protects bound-OC from oxidation. Based on our results, we propose a mechanistic conceptualization of OC oxidation along terrestrial-aquatic interfaces that can be used to model heterogeneous patterns of OC loss under changing land cover distributions.

Graham, Emily B.↗
DOE OSTI2015

Thermal effects on transducer material for heat assisted magnetic recording application

Heat Assisted Magnetic Recording (HAMR) is a promising technology for next generation hard disk drives with significantly increased data recording capacities. In HAMR, an optical near-field transducer (NFT) is used to concentrate laser energy on a magnetic recording medium to fulfill the heat assist function. The key components of a NFT are transducer material, cladding material, and adhesion material between the cladding and the transducer materials. Since transducer materials and cladding materials have been widely reported, this paper focuses on the adhesion materials between the Au transducer and the Al{sub 2}O{sub 3} cladding material. A comparative study for two kinds of adhesion material, Ta and Cr, has been conducted. We found that Ta provides better thermal stability to the whole transducer than Cr. This is because after thermal annealing, chromium forms oxide material at interfaces and chromium atoms diffuse remarkably into the Au layer and react with Au to form Au alloy. This study also provides insights on the selection of adhesion material for HAMR transducer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electronic properties of InP (001)/HfO{sub 2} (001) interface: Band offsets and oxygen dependence

Using ab-initio methods, atomic structures and electronic properties of InP (001)/HfO{sub 2} (001) interface are studied within the framework of density functional theory. We examine the InP/HfO{sub 2} model interface electronic structures under varying oxidation conditions. The effects of indium and phosphorous concentrations on interfacial bonding, defect states, band offsets, and the thermodynamic stability at the interface are also investigated. The origin of interfacial gap states in InP (001)/HfO{sub 2} (001) interface are proposed, mainly from the P-rich oxides, which is validated by our experimental work. This highlights the importance of surface passivation prior to high-κ deposition based on the in situ spectroscopic results of atomic layer deposition of HfO{sub 2} on InP.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Observing the Electrochemical Oxidation of Co Metal at the Solid/Liquid Interface Using Ambient Pressure X-ray Photoelectron Spectroscopy

Some rcent advances of ambient pressure X-ray photoelectron spectroscopy (AP-XPS) have enabled the chemical composition and the electrical potential profile at a liquid/electrode interface under electrochemical reaction conditions to be directly probed. In this work, we apply this operando technique to study the surface chemical composition evolution on a Co metal electrode in 0.1 M KOH aqueous solution under various electrical biases. It is found that an ~12.2 nm-thick layer of Co(OH) 2 forms at a potential of about -0.4 V Ag/AgCl , and upon increasing the anodic potential to about +0.4 V Ag/AgCl , this layer is partially oxidized into cobalt oxyhydroxide (CoOOH). A CoOOH/Co(OH) 2 mixture layer is formed on the top of the electrode surface. Finally, the oxidized surface layer can be reduced to Co0 at a cathodic potential of -1.35 VAg/Cl. Our observations indicate that the ultrathin layer containing cobalt oxyhydroxide is the active phase for oxygen evolution reaction (OER) on a Co electrode in an alkaline electrolyte, consistent with previous studies.

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

Fe Oxidation and Species Distribution at the Rock–Fluid Interface of Marcellus Shale Reacted with Hydraulic Fracturing Fluid

Hydraulic fracturing of shale reservoirs resulted in significant opportunity for increased oil and gas production in the United States. Rock-fluid interactions can cause mineral dissolution and precipitation reactions that lead to permeability changes in the shale matrix, which ultimately may affect transport pathways and hydrocarbon production. Understanding the distribution of secondary precipitates, such as barite and Fe(III) (hydro)oxides, and cation leaching at the rock-fluid interface is an important step to further investigate how these geochemical processes can change permeability and transport pathways. In this study, thin sections of the fracture-matrix interface were made from reacted Marcellus shale cores. The thin sections were characterized using synchrotron X-ray fluorescence imaging and synchrotron X-ray absorption spectroscopy. Fe species with different oxidation states were identified in the maps, together with barite and Ca distribution. The results show that ferrihydrite, as newly formed Fe(III)-bearing precipitates, aligned well with the border of the Ca (e.g., calcite) leaching region in the reaction front. Some Fe-containing clay also dissolved, but the dissolution region for the clay was not as deep as the calcite. Further, the reaction front is about three times deeper in the direction parallel to the shale bedding than that perpendicular to the bedding. The Ca leaching region can be an index for reaction front detection for Marcellus shale. Reactive transport modeling was conducted and the predicted Ca leaching boarder align well with ferrihydrite precipitation, consistent with the experimental observation. The carbonate mineral dissolution can be crucial to promote fluid access into the shale matrix. Together with our previous study on the shale reactive surface, this follow-up study showed similar Ca leaching region and Fe(III) precipitates distribution in the reaction front regardless of barite precipitation on the surface, indicating that the barite coatings on the surface may not pose a significant impact on reactive transport at the shale-fluid interface.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2019

OVERVIEW OF ALUMINUM CLADDING OXIDE PREDICTION MODELS FOR EUROPEAN HIGH POWER RESEARCH REACTORS

UMo/Al dispersion fuel clad with aluminum alloy is a primary candidate fuel form that is being developed for the European high power research reactors (EUHPRR). In BR2 tests, water oxidation of cladding grew thick due to high powers. Excessive cladding oxidation is a cause for serious fuel performance degradation in a test while fuel performance itself may be sound. It is necessary for a fuel designer to have a reliable model to predict cladding oxidation for fuel licensing activities. Using oxide data from BR2 tests, this study reviews the prominent oxide prediction models and cladding-to-coolant heat transfer correlations. Because the oxide growth models were based upon different coolant flow conditions from those of the EUHPRR, the effect of the heat transfer correlations at the cladding-to-coolant interface on the oxide thickness prediction were also examined. The best combination of the oxide prediction model and the heat transfer correlation applicable for the EUHPRR is recommended. Since the existing oxide models were all developed for aluminum alloy types different from those currently considered for the EUHPRR, the effect of cladding alloy type is also discussed.

Research reactor fuel, aluminum oxidation, in-pile↗
DOE OSTI2015

Oxide scale formation on 316L and FeCrAl steels exposed to oxygen controlled static LBE at temperatures up to 800 °C

The corrosion behavior of three stainless steels (316L, Alkrothal 720 and Kanthal-APM) in static LBE with oxygen concentration of 10 –5 wt% at temperatures of 700 °C for 230 h and 800 °C for 360 h was studied. The steel surface morphology of the oxide scales formed was investigated by SEM, XRD and Raman spectroscopy and the cross-section by SEM and EDX. Here, a transitional inner-layer of Fe–Cr–Al oxides was found at the substrate interface and an Al-oxide outer layer on the Fe–Cr–Al alloys. Fast growing nonprotective oxide scale with underlying dissolution was observed on the 316L alloy

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Improved Understanding of Zircaloy Hydrogen Pickup Mechanisms in BWRs. NSUF Report (Final Report)

Using an instrumented autoclave operating at 288°C and 1100 psi, electrical impedance spectroscopy (EIS) measurements were taken from three neutron irradiated fuel channel samples (Zircaloy-2 and Zircaloy-4). The three high priority fuel channel samples were tested at 288°C using a simulated PWR water with the AC frequency range extending down through 10 -4 Hz, with corresponding DC measurements to validate the resistance measurements. EIS measurements were also taken at room temperature using a simulated PWR water from four neutron irradiated fuel channel samples (Zircaloy-2 and Zircaloy-4). and four water rod samples (Zircaloy-2). EIS measurements were also performed on unirradiated Zircaloy-2 tubes that were previously oxidized in autoclaves at various temperatures for different time durations to obtain oxide layers of different thicknesses. These experiments proved to be more challenging than anticipated because of the small size of the samples, which required development of fixtures to allow valid testing of the materials, some of which are radioactive, under pressure and temperature. Equivalent circuits were used to model the data. Some samples resulted in Nyquist plots where the arcs were too close to each other resulting in the inability to separate the different oxide morphological thicknesses. Microstructural characterization in the form of optical microscopy, scanning electron microscopy and (scanning) transmission electron microscopy was performed to document the microstructural features of the oxidized Zr-2 and Zr-4 samples (oxide and metal/oxide interface) and to interpret the EIS results. At the start of this work, it was assumed that despite the laminar cracks and porosity visible in both optical and SEM, the oxide scale is dense near the metal, effectively preventing the water from contacting the metal directly. While it is generally accepted that the large laminar cracks pores allow the water to percolate into the oxide film, it is unknown just how deep it can go, and how interconnected is the porosity, which will dictate how much the porosity is connected electrically to the water within the oxide scale. The EIS results demonstrated that there is in fact a distribution of oxide thicknesses over the various samples, and within each material condition, that are communicating to the liquid. This is derived from the fact that Nyquist plots have an arc radius whose center point is often below the Z’ axis, implying that instead of a single oxide thickness, these oxides have a distribution of thicknesses. This distribution of thicknesses produces arcs that are not clearly separable in most of the samples.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Robust Dissimilar Metal Friction Welded Spool for Enhanced Capability for Steam Power Components (Final Program Report)

This project successfully demonstrated the feasibility and advantages of producing durable, friction-welded dissimilar-metal spools, both with and without transition pieces, as well as the use of advanced oxidation-protective coatings for steam power applications. The work encompassed the optimization and full-scale production of NFA tubing, overcoming manufacturing and processing challenges to achieve enhanced strength, creep, and fatigue properties validated by extensive microstructural characterization. Optimized welding techniques were developed and refined for joining dissimilar materials, resulting in defect-free welds optimized for both low- and high-pressure boiler circuits. Systematic evaluation of welding parameters, coupled with heat treatments, ensured reliable performance and minimized weld defects such as banding and cracking. Comprehensive mechanical and non-destructive testing, including tensile, bend, fatigue, and CT scanning, confirmed the superior integrity and durability of the friction-welded joints under representative service conditions. To address oxidation-related degradation, a range of protective alloy coatings—such as IN625, APMT, Duplex 2507, and FeCrAlY—were selected and evaluated for their ability to counteract oxide notch formation at dissimilar metal interfaces. These coatings demonstrated improved oxidation resistance and long-term stability under thermal cycling, thereby extending weld service life. Thermal cyclic testing and long-term studies captured the phase stability and diffusion behavior of coated and uncoated configurations. Validated models for low-cycle fatigue (LCF), creep, and thermal mechanical fatigue (TMF) were developed to predict component life and failure modes. These models confirmed that friction-welded configurations exhibited significantly enhanced performance compared to conventional gas-tungsten arc welding (GTAW), with up to 7× improvement in creep resistance and at least 2× enhancement in fatigue properties. The introduction of a tailored transition piece further reduced thermally induced strains, enhancing fatigue life. The results demonstrate a robust pathway for retrofitting existing steam fleet components and upgrading future equipment to deliver substantially improved cold-start cycling behavior and reduction of unplanned outages due to premature weld failures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1990

MIS capacitor studies on silicon carbide single crystals

Cubic SIC metal-insulator-semiconductor (MIS) capacitors with thermally grown or chemical-vapor-deposited (CVD) insulators were characterized by capacitance-voltage (C-V), conductance-voltage (G-V), and current-voltage (I-V) measurements. The purpose of these measurements was to determine the four charge densities commonly present in an MIS capacitor (oxide fixed charge, N(f); interface trap level density, D(it); oxide trapped charge, N(ot); and mobile ionic charge, N(m)) and to determine the stability of the device properties with electric-field stress and temperature. The section headings in the report include the following: Capacitance-voltage and conductance-voltage measurements; Current-voltage measurements; Deep-level transient spectroscopy; and Conclusions (Electrical characteristics of SiC MIS capacitors).

Kopanski, J. J.↗
DOE OSTI2023

Enhanced diffusion bonding of alloy 617 using electric field-assisted sintering

The development of compact heat exchangers (CHXs) has gained increasing interest in many industries owing to their high thermal efficiency and reduced size. Diffusion bonding (DB) is an advantageous technique for fabricating CHXs. Alloy 617 is a candidate for manufacturing CHXs for high-temperature advanced nuclear reactors due to its elevated-temperature properties. Previous endeavors in DB of Alloy 617 were conducted by hot pressing (HP), which reported precipitates at the diffusion-bond interface, limited grain boundary (GB) migration, and significantly reduced high-temperature mechanical properties. To overcome these challenges, this study investigated DB of Alloy 617 using electric field-assisted sintering (EFAS). Stacks composed of three sheets were bonded with EFAS using different temperatures, pressures, and hold times. DB using HP as the zero-current analog of EFAS was also performed for comparison. The result shows that Cr- and Mo-rich precipitates were formed at the interface of the hot-pressed samples. The electric current and temperature in EFAS play a significant role in precipitation and GB migration. The electric current coupled with correct temperatures can effectively prevent precipitate formation at the interface and achieve excellent GB migration. Nanoscale Al-rich oxide was formed at the interface of the samples made by both HP and EFAS, but grain boundaries can ignore the nanoscale Al-oxide and migrate across the interface. The temperature, pressure, and hold time also affected diffusion. The temperature is a prerequisite for a successful GB migration, and GB migration can be enhanced by increasing pressure and hold time.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A multiscale model to understand the interface chemistry, contacts, and dynamics during lithium stripping

A reversible Li-metal electrode, paired with a solid electrolyte, is critical for attaining higher energy density and safer batteries beyond the current lithium-ion cells. A stable stripping process may be even harder to attain as the stripping process will remove Li-atoms from the surface, and naturally reduce surface contact area, if not self-corrected by other mechanisms, such as diffusion and plastic deformation under an applied external stack pressure. Here, we capture these mechanisms occurring at multiple length- and time- scales, i.e., interface interactions, vacancy hopping, and plastic deformation, by integrating density functional theory (DFT) simulations, kinetic Monte Carlo (KMC), and continuum finite element method (FEM). By assuming the self-affine nature of multiscale contacts, we predict the steady-state contact area as a function of stripping current density, interface wettability, and stack pressure. We further estimate the exponential increase of overpotential due to contact area loss to maintain the same stripping current density. We demonstrate that a lithiophilic interface requires less stack pressure to reach the same steady-state contact area fraction than a lithiophobic interface. A “tolerable steady-state” contact area loss for maintaining stable stripping is estimated at 20 %, corresponding to a 10 % increase in overpotential. To constrain contact loss within the tolerance, the required stack pressure is 0.1, 0.5, and 2 times the yield strength of lithium metal for three distinct interfaces, lithiophilic Li/lithium oxide(Li2O), Li/lithium lanthanum zirconium oxide(LLZO), and lithiophoblic Li/lithium fluoride(LiF), respectively. The modeling results agree with experiments on the impact of the stack pressure quantitatively, while the discrepancy in stripping rate sensitivity is attributed to the simplifying interface interaction in our simulations. Overall, this multiscale simulation framework demonstrates the importance of electrochemical-mechanical coupling in understanding the dynamics of the Li/SE interface during stripping.

Feng, Min↗