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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 OSTI2019

Nonequilibrium Diffusional Phase Transformations in Alloys Induced by Migration of Grain Boundaries and Dislocations

The main scenarios of nonequilibrium diffusional transformations induced by moving defects (dislocations, grain boundaries) in alloys under severe plastic deformation are considered. It has been shown that the phase state locally changes in the area of a defect where thermodynamic properties of alloy are locally changed, and the attained state is frozen after the displacement of a defect due to the difference between the rates of bulk diffusion and diffusion on a defect. For this reason, an alloy shifts from the state of its thermodynamic equilibrium under treatment, thus different nonequilibrium states, such as the disordering of alloy, the dissolution of equilibrium phase precipitates, the appearance of nonequilibrium phases, and the formation of regular structures, are possible depending on the type of the system. These effects may take place if the treatment of an alloy is performed at moderate temperatures, when diffusion is frozen in the bulk and rather active on defects. The phenomena of phase and structural instability developing under severe plastic deformation at moderate temperatures are considered within the framework of the proposed model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Digital Infrastructure Migration Framework Report

This document presents a full-scope Digital Infrastructure implementation and associated lifecycle support recommendations that enable a plant life of 80+ years. Specific technologies and software applications are researched, developed, selected, implemented, and then integrated by utilities to enhance safety, reliability, and economic performance such that the result provides much more than the sum of its parts. Specific selection of these technologies is driven by business case analyses which are utility, station, and unit specific.

42 ENGINEERING↗
DOE OSTI2019

FY2019 Radionuclide Migration Tests

The Waste Management Project provides safe, compliant, and cost-effective waste management services for the Hanford Site and the U.S. Department of Energy (DOE) complex. Part of these services includes safe disposal of low-level waste and mixed low-level waste at the Hanford Low-Level Waste Burial Grounds in accordance with the requirements of DOE Order 435.1, Radioactive Waste Management. To partially satisfy these requirements, performance assessment analyses were completed and approved. DOE Order 435.1 also requires continuing data collection to increase confidence in the critical assumptions used in these analyses to characterize the operational features of the disposal facility that are relied on to satisfy the performance objectives identified in the order.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

FY 2020 Radionuclide Migration Project Status

The Waste Management Project provides safe, compliant, and cost-effective waste management services for the Hanford Site and the U.S. Department of Energy (DOE) complex. Part of these services includes safe disposal of low-level waste and mixed low-level waste at the Hanford Low-Level Waste Burial Grounds in accordance with the requirements of DOE Order 435.1, Radioactive Waste Management. To partially satisfy these requirements, performance assessment analyses were completed and approved. DOE Order 435.1 also requires continuing data collection to increase confidence in the critical assumptions used in these analyses to characterize the operational features of the disposal facility that are relied on to satisfy the performance objectives identified in the order.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Fundamental Study of Migration Behavior of Cesium under the Unsaturated Condition through One-dimensional Column Simulating Soil around the Disposal Site - 20262

Using a packed column simulating unsaturated soil around the disposal site, flow experiments of cesium ions were conducted in order to examine the difference of retardation effect between saturated and unsaturated conditions. The column was packed with silica sand particles of 350 μm in diameter. In this study, it was confirmed that the X-ray CT images of the column showed that the water saturation was mostly uniform within the column under unsaturated conditions. The values of water saturation in the flow experiments of Cs ions were in a range from 0.85 to 0.93. The retardation coefficients(Rd) were estimated by applying the one-dimensional advection-dispersion equation to the experimental results. The comparison of the Rd-values estimated experimentally and theoretically showed that the experimental value was estimated to be larger than the theoretical value. This means that the theoretical value evaluated through a conventional method would bring the conservative value as an apparent retardation coefficient, at least when the flow direction is from top to bottom as shown in this study. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Correction to: Imaging Light–Induced Migration of Dislocations in Halide Perovskites with 3D Nanoscale Strain Mapping

Owing to an error in properly normalizing the reconstruction phase data into atomic displacements, the strain values that we used to calculate the root mean squared local strain, ε rms , and to calculate the fraction of the crystals more strain than 1%, f, quoted in the original paper, are roughly one order of magnitude too large. This error was only discovered recently whilst performing further analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Local p‐ and n‐Type Doping of an Oxide Semiconductor via Electric‐Field‐Driven Defect Migration

Layered oxides exhibit high ionic mobility and chemical flexibility, attracting interest as cathode materials for lithium-ion batteries and the pairing of hydrogen production and carbon capture. Recently, layered oxides emerged as highly tunable semiconductors. For example, by introducing anti-Frenkel defects, the electronic hopping conductance in hexagonal manganites is increased locally by orders of magnitude. Here, local acceptor and donor doping in Er(Mn,Ti)O3 is demonstrated, facilitated by the controlled splitting of anti-Frenkel defects under applied d.c. voltage. By combining density functional theory calculations, scanning probe microscopy, atom probe tomography, and scanning transmission electron microscopy, it is shown that the oxygen defects can readily be moved through the layered crystal structure, leading to nano-sized interstitial-rich (p-type) and vacancy-rich (n-type) regions. The resulting pattern is comparable to dipolar npn-junctions and stable on the timescale of days. These findings reveal the possibility of temporarily functionalizing oxide semiconductors at the nanoscale, giving additional opportunities for the field of oxide electronics and the development of transient electronics in general.

He, Jiali↗
DOE OSTI2023

Direct Visualization of Charge Migration in Bilayer Tantalum Oxide Films by Multimodal Imaging

Inspired by biological neuromorphic computing, artificial neural networks based on crossbar arrays of bilayer tantalum oxide memristors have shown to be promising alternatives to conventional complementary metal-oxide-semiconductor (CMOS) architectures. In order to understand the driving mechanism in these oxide systems, tantalum oxide films are resistively switched by conductive atomic force microscopy (C-AFM), and subsequently imaged by kelvin probe force microscopy (KPFM) and spatially resolved time-of-flight secondary ion mass spectrometry (ToF-SIMS). These workflows enable induction and analysis of the resistive switching mechanism as well as control over the resistively switched region of the film. In this work it is shown that the resistive switching mechanism is driven by both current and electric field effects. Reversible oxygen motion is enabled by applying low (<1 V) electric fields, while high electric fields generate irreversible breakdown of the material (>1 V). Fully understanding oxygen motion and electrical effects in bilayer oxide memristor systems is a fundamental step toward the adoption of memristors as a neuromorphic computing technology.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Snapshots of a Migrating H‐Atom: Characterization of a Reactive Iron(III) Indenide Hydride and its Nearly Isoenergetic Ring‐Protonated Iron(I) Isomer

Abstract We report the characterization of an S = iron π‐complex, [Fe(η 6 ‐IndH)(depe)] + (Ind=Indenide (C 9 H 7 − ), depe=1,2‐bis(diethylphosphino)ethane), which results via C−H elimination from a transient Fe III hydride, [Fe(η 3 :η 2 ‐Ind)(depe)H] + . Owing to weak M−H/C−H bonds, these species appear to undergo proton‐coupled electron transfer (PCET) to release H 2 through bimolecular recombination. Mechanistic information, gained from stoichiometric as well as computational studies, reveal the open‐shell π‐arene complex to have a BDFE C‐H value of ≈50 kcal mol −1 , roughly equal to the BDFE Fe‐H of its Fe III −H precursor (Δ G °≈0 between them). Markedly, this reactivity differs from related Fe(η 5 ‐Cp/Cp*) compounds, for which terminal Fe III −H cations are isolable and have been structurally characterized, highlighting the effect of a benzannulated ring (indene). Overall, this study provides a structural, thermochemical, and mechanistic foundation for the characterization of indenide/indene PCET precursors and outlines a valuable approach for the differentiation of a ring‐ versus a metal‐bound H‐atom by way of continuous‐wave (CW) and pulse EPR (HYSCORE) spectroscopic measurements.

Drover, Marcus W.↗
DOE OSTI2019

Snapshots of a Migrating H‐Atom: Characterization of a Reactive Iron(III) Indenide Hydride and its Nearly Isoenergetic Ring‐Protonated Iron(I) Isomer

Abstract We report the characterization of an S = iron π‐complex, [Fe(η 6 ‐IndH)(depe)] + (Ind=Indenide (C 9 H 7 − ), depe=1,2‐bis(diethylphosphino)ethane), which results via C−H elimination from a transient Fe III hydride, [Fe(η 3 :η 2 ‐Ind)(depe)H] + . Owing to weak M−H/C−H bonds, these species appear to undergo proton‐coupled electron transfer (PCET) to release H 2 through bimolecular recombination. Mechanistic information, gained from stoichiometric as well as computational studies, reveal the open‐shell π‐arene complex to have a BDFE C‐H value of ≈50 kcal mol −1 , roughly equal to the BDFE Fe‐H of its Fe III −H precursor (Δ G °≈0 between them). Markedly, this reactivity differs from related Fe(η 5 ‐Cp/Cp*) compounds, for which terminal Fe III −H cations are isolable and have been structurally characterized, highlighting the effect of a benzannulated ring (indene). Overall, this study provides a structural, thermochemical, and mechanistic foundation for the characterization of indenide/indene PCET precursors and outlines a valuable approach for the differentiation of a ring‐ versus a metal‐bound H‐atom by way of continuous‐wave (CW) and pulse EPR (HYSCORE) spectroscopic measurements.

Drover, Marcus W.↗
DOE OSTI2021

Migration Kinetics of Surface Ions in Oxygen-Deficient Perovskite During Topotactic Transitions

Oxygen diffusivity and surface exchange kinetics underpin the ionic, electronic, and catalytic functionalities of complex multivalent oxides. Towards understanding and controlling the kinetics of oxygen transport in emerging technologies, it is highly desirable to reveal the underlying lattice dynamics and ionic activities related to oxygen variation. In this study, the evolution of oxygen content is identified in real-time during the progress of a topotactic phase transition in La 0.7 Sr 0.3 MnO 3-δ epitaxial thin films, both at the surface and throughout the bulk. Using polarized neutron reflectometry, a quantitative depth profile of the oxygen content gradient is achieved, which, alongside atomic-resolution scanning transmission electron microscopy, uniquely reveals the formation of a novel structural phase near the surface. Surface-sensitive X-ray spectroscopies further confirm a significant change of the electronic structure accompanying the transition. The anisotropic features of this novel phase enable a distinct oxygen diffusion pathway in contrast to conventional observation of oxygen motion at moderate temperatures. The results provide insights furthering the design of solid oxygen ion conductors within the framework of topotactic phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Atomic Dynamics of Multi‐Interfacial Migration and Transformations

Redox-induced interconversions of metal oxidation states typically result in multiple phase boundaries that separate chemically and structurally distinct oxides and suboxides. Directly probing such multi-interfacial reactions is challenging because of the difficulty in simultaneously resolving the multiple reaction fronts at the atomic scale. Using the example of CuO reduction in H 2 gas, a reaction pathway of CuO → monoclinic m-Cu 4 O 3 → Cu 2 O is demonstrated and identifies interfacial reaction fronts at the atomic scale, where the Cu 2 O/m-Cu 4 O 3 interface shows a diffuse-type interfacial transformation; while the lateral flow of interfacial ledges appears to control the m-Cu 4 O 3 /CuO transformation. Together with atomistic modeling, it is shown that such a multi-interface transformation results from the surface-reaction-induced formation of oxygen vacancies that diffuse into deeper atomic layers, thereby resulting in the formation of the lower oxides of Cu 2 O and m-Cu 4 O 3 , and activate the interfacial transformations. In conclusion, these results demonstrate the lively dynamics at the reaction fronts of the multiple interfaces and have substantial implications for controlling the microstructure and interphase boundaries by coupling the interplay between the surface reaction dynamics and the resulting mass transport and phase evolution in the subsurface and bulk.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗