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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Selective Recovery of Rare Earth Elements from Coal Fly Ash Leachates Using Liquid Membrane Processes

Coal combustion residues and other geological waste materials have been proposed as a resource for rare earth elements (REEs, herein defined as the 14 stable lanthanides, yttrium, and scandium). The extraction of REEs from residues often generate acidified leachates that require highly selective separation methods to recover the REEs from other major soluble ions in the leachates. We studied two liquid membrane processes (liquid emulsion membranes, LEM, and supported liquid membranes, SLM) and compared them to standard solvent extraction techniques for selective recovery and concentration of REEs from a leachate of coal fly ash. All separation methods involved an organic solution of di(2-ethylhexyl)phosphoric acid dissolved in kerosene or mineral oil and an acid strippant solution of 5 M nitric acid for the liquid-based separations. The LEM configuration, which separated REEs by immersing an acid-in-oil emulsion in the ash leachate, resulted in similar recovery percentages of individual REEs as the conventional solvent extraction approach. The recovery of REEs in the SLM configuration, which involved the impregnation of the solvent in a hydrophobic membrane, was slower than the LEM process. However, the SLM process was notably more selective for the heavy (and higher value) REEs, while the conventional extraction and LEM processes were more selective for the light REEs. A flux-based model of the extraction processes suggested that recovery rates were limited by REE affinity for the solvent chelator in the SLM, while the rates of REEs separation via LEM were limited by diffusive mass transfer across the liquid membrane. Altogether, these results help to identify specific steps in the recovery process that future work should target in the development of scalable liquid membrane separations for REE recovery.

42 ENGINEERING↗
DOE OSTI2021

Forming mechanism of equilibrium and non-equilibrium metallurgical phases in dissimilar aluminum/steel (Al–Fe) joints

Abstract Forming metallurgical phases has a critical impact on the performance of dissimilar materials joints. Here, we shed light on the forming mechanism of equilibrium and non-equilibrium intermetallic compounds (IMCs) in dissimilar aluminum/steel joints with respect to processing history (e.g., the pressure and temperature profiles) and chemical composition, where the knowledge of free energy and atomic diffusion in the Al–Fe system was taken from first-principles phonon calculations and data available in the literature. We found that the metastable and ductile (judged by the presently predicted elastic constants) Al 6 Fe is a pressure ( P ) favored IMC observed in processes involving high pressures. The MoSi 2 -type Al 2 Fe is brittle and a strong P -favored IMC observed at high pressures. The stable, brittle η-Al 5 Fe 2 is the most observed IMC (followed by θ-Al 13 Fe 4 ) in almost all processes, such as fusion/solid-state welding and additive manufacturing (AM), since η-Al 5 Fe 2 is temperature-favored, possessing high thermodynamic driving force of formation and the fastest atomic diffusivity among all Al–Fe IMCs. Notably, the ductile AlFe 3 , the less ductile AlFe, and most of the other IMCs can be formed during AM, making AM a superior process to achieve desired IMCs in dissimilar materials. In addition, the unknown configurations of Al 2 Fe and Al 5 Fe 2 were also examined by machine learning based datamining together with first-principles verifications and structure predictions. All the IMCs that are not P- favored can be identified using the conventional equilibrium phase diagram and the Scheil-Gulliver non-equilibrium simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Using Time-of-Flight SIMS to Investigate Group V Dopant Distribution in CdTe

Enabling continued development of polycrystalline CdTe solar cells with open-circuit voltages approaching 1 V requires new dopants and processes to increase acceptor concentrations and minority-carrier lifetimes. We have investigated multiple Group V dopants in single- and polycrystalline CdTe materials as well as Cl, using numerous dopant incorporation and activation strategies. The diffusion kinetics and spatial distribution of the dopants are revealed with a combination of 1-D standard depth-profiling and high-resolution 3-D tomography with time-of-flight secondary-ion mass spectrometry. For all cases where the dopant is incorporated during growth, including vapor-transport deposition, closespaced sublimation, and molecular-beam epitaxy, the dopant concentration is not enhanced at grain boundaries. When the dopant is incorporated through a post-growth incorporation process, fast grain-boundary diffusion leads to an enhanced dopant concentration at grain boundaries. Although both methods are applicable, in-situ incorporation offers control of dopants and devices independent of diffusion kinetics, grain structure, and grain-boundary chemistry.

14 SOLAR ENERGY↗
DOE OSTI2015

Extending the diffusion approximation to the boundary using an integrated diffusion model

The widely used diffusion approximation is inaccurate to describe the transport behaviors near surfaces and interfaces. To solve such stochastic processes, an integro-differential equation, such as the Boltzmann transport equation (BTE), is typically required. In this work, we show that it is possible to keep the simplicity of the diffusion approximation by introducing a nonlocal source term and a spatially varying diffusion coefficient. We apply the proposed integrated diffusion model (IDM) to a benchmark problem of heat conduction across a thin film to demonstrate its feasibility. We also validate the model when boundary reflections and uniform internal heat generation are present.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Determining pitch-angle diffusion coefficients from test particle simulations

The transport and acceleration of charged particles in turbulent media are topics of great interest in space physics and interstellar astrophysics. These processes are dominated by the scattering of particles off magnetic irregularities. The scattering process itself is usually described by small-angle scattering, with the pitch-angle coefficient D{sub μμ} playing a major role. Since the diffusion coefficient D{sub μμ} can be determined analytically only for the approximation of quasilinear theory, the determination of this coefficient from numerical simulations has become more important. So far these simulations have yielded particle tracks for small-scale scattering, which can then be interpreted using the running diffusion coefficients. This method has a limited range of validity. This paper presents two new methods that allow for the calculation of the pitch-angle diffusion coefficient from numerical simulations. These methods no longer analyze particle trajectories and instead examine the change of particle distribution functions. It is shown that these methods provide better resolved results and allow for the analysis of strong turbulence. The application of these methods to Monte Carlo simulations of particle scattering and hybrid MHD-particle simulations is presented. Both analysis methods are able to recover the diffusion coefficients used as input for the Monte Carlo simulations and provide better results in MHD simulations, especially for stronger turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Anomalous diffusion of single metal atoms on a graphene oxide support

Recent studies of single-atom catalysts open up the prospect of designing exceptionally active and environmentally efficient chemical processes. The stability and durability of such catalysts is governed by the strength with which the atoms are bound to their support and their diffusive behaviour. Here we use aberration-corrected STEM to image the diffusion of single copper adatoms on graphene oxide. As a result, we discover that individual atoms exhibit anomalous diffusion as a result of spatial and energetic disorder inherent in the support, and interpret the origins of this behaviour to develop a physical picture for the surface diffusion of single metal atoms.

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

Cobalt–Nickel Exchange in Exfoliated Battery Layered Cathode Sheets with Application to Recycling

With the emerging dominance of electric vehicles (EV) in the transportation sector, recycling or upcycling spent battery materials will be required to reduce EV costs, lessen waste, and ease critical material supply chain issues for EV batteries. Here, motivated by work in the literature describing the exfoliation of layered oxides, first‐principles calculations are performed to show that Li x CoO 2 , if exfoliated into nanosheets, can readily undergo transition metal cation exchange in aqueous media. The substitution of Co 3+ or Co 4+ cations inside the sheet by Ni 2+ is associated with modest reaction barriers (Δ G* ≈ 0.3–0.7 eV) and is at most mildly endothermic (Δ G ≈ 0.2–0.3 eV). In contrast, previous battery degradation studies have shown that Co 3+ diffusion is strongly inhibited inside bulk layered oxides. This suggests that processing spent layered oxides as nanosheets can provide a potentially low‐energy‐cost pathway to altering the transition metal and/or dopant stoichiometry, which can be used toward developing new room‐temperature upcycling routes for cathodes from end‐of‐life batteries.

battery recycling↗
DOE OSTI2017

New theory of diffusive and coherent nature of optical wave via a quantum walk

We propose a new theory on a relation between diffusive and coherent nature in one dimensional wave mechanics based on a quantum walk. It is known that the quantum walk in homogeneous matrices provides the coherent property of wave mechanics. Using the recent result of a localization phenomenon in a one-dimensional quantum walk (Konno, 2010), we numerically show that the randomized localized matrices suppress the coherence and give diffusive nature. - Highlights: • A relation between diffusive and coherent nature of wave is obtained. • A rigorous decoherent process is observed in quantum walk. • Quantum walk for a point-process is numerically considered. • Transfer matrix theory with S-matrix in optics is connected with quantum walk.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Migration of a carbon adatom on a charged single-walled carbon nanotube

Here we find that negative charges on an armchair single-walled carbon nanotube (SWCNT) can significantly enhance the migration of a carbon adatom on the external surfaces of SWCNTs, along the direction of the tube axis. Nanotube charging results in stronger binding of adatoms to SWCNTs and consequent longer lifetimes of adatoms before desorption, which in turn increases their migration distance several orders of magnitude. These results support the hypothesis of diffusion enhanced SWCNT growth in the volume of arc plasma. This process could enhance effective carbon flux to the metal catalyst.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

An Evaluation of the Global Effects of Tritium Emissions from Nuclear Fusion Power

We report that tritium, like all hydrogen isotopes, is difficult to confine and easily diffuses through most materials. As currently planned, fusion power plants will process and handle large quantities of deuterium and tritium as fuel, and therefore, will become sources of tritium input into the environment. Tritium releases from a worldwide distribution of tritium sources (fusion or fission) will lead to higher tritium levels overall and have global impact. This report investigates the hydrologic partitioning of yearly tritium releases assuming 1 g/yr loss per 500 MW of nuclear power generation for varying scales of power generation. On large scales, it is found that the worldwide average levels of tritium could exceed some public health goals and regulatory guidelines. Tritium concentrations at such levels may also have other impacts on the environment through increased ion-pair generation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Etching-assisted upcycling of Ni-lean to Ni-rich cathode materials

Upcycling is recognized as a sustainable recycling approach for spent lithium-ion batteries. However, existing upcycling methods typically involve intricate pretreatment or post-treatment steps, complicating their practical application. Here, in this study, we propose a straightforward, etching-assisted upcycling method that effectively transforms polycrystalline Ni-lean cathodes into high-performance single crystal Ni-rich cathodes. During the etching step, nickel acetate was dissolved into acetic acid and then polycrystalline NMC111 are etched in the solution. Finally, polycrystalline NMC111 are converted into single crystal particles coated with amorphous nickel acetate. This significantly enhances elemental diffusion during subsequent sintering by minimizing both particle size and the contact distance between NMC111 and nickel acetate. As elemental diffusion is improved and acetate ions decompose completely during sintering, the process requires neither additional pretreatment nor post-treatment. The resulting cathode materials (Etched-UP622) exhibit superior structural and electrochemical properties compared to the Control622, achieving an energy density of 719.7 Wh/kg, approximately 56.7 mAh/g higher than Control622 and 125.5 Wh/kg higher than NMC111. Etched-UP622 also delivers higher discharge capacity, improved rate performance and cycling stability, surpassing Control622 and NMC111. Meanwhile, NMC811 also can be synthesized by the proposed strategy, and the discharge capacity can reach 166.9 mAh/g at 1C, similar to 14 mAh/g higher than Control811. Overall, this etching-assisted strategy simplifies the upcycling process and offers a scalable, sustainable route for producing high-quality cathode materials.

Acid etching↗
DOE OSTI2024

Finite domain solution of a KGD hydraulic fracture in the viscosity-dominated regime

This paper describes a numerical algorithm for solving the classic problem of a plane strain (KGD) fracture propagating in an impermeable elastic medium with zero toughness. The method, which takes advantage of the self-similar nature of the solution, combines a domain-based scheme to solve the elasticity equations and a finite volume method to solve the nonlinear lubrication equation. This work represents a first step towards developing a model able to account for pore pressure diffusion in the medium and corresponding poroelastic effects, noting that these processes are more efficiently solved using a domain-based rather than a boundary integral method. To enhance the efficiency and accuracy of the numerical scheme, the far-field crack asymptotics is embedded in the discretized elastic relationship between the fluid pressure and the crack opening, while the coupled fluid-solid tip asymptote is enforced in a weak form when solving the nonlinear lubrication equation. The proposed technique yields results that closely match the analytical solution, even with a coarse mesh. This approach offers potential for addressing more complex hydraulic fracturing problems in the future.

Domain-based method↗
DOE OSTI2015

Segregation at stacking faults within the γ′ phase of two Ni-base superalloys following intermediate temperature creep

Using state-of-the-art energy dispersive spectroscopy, it has been established for the first time that there exists significant compositional variation (enrichment of Co and Cr and deficiency of Ni and Al) associated with superlattice intrinsic stacking faults created in the ordered γ' precipitates following intermediate temperature deformation of two commercial superalloys. The results indicate that long range diffusion of these elements is intimately involved in the precipitate shearing process and is therefore closely linked to the time-dependent deformation of the alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tuning the Deoxygenation of Bulk-Dissolved Oxygen in Copper

Using synchrotron-based ambient-pressure X-ray photoelectron spectroscopy, we report the tuning of the deoxygenation process of bulk dissolved oxygen in copper via a combination of H 2 gas flow and elevated temperature. Here, we show that a critical temperature of ~580 °C exists for driving segregation of bulk dissolved oxygen to form chemisorbed oxygen on the Cu surface, which subsequently reacts with hydrogen to form OH species and then H 2 O molecules that desorb from the surface. This deoxygenation process is tunable by a progressive stepwise increase of temperature that results in surface segregation of oxygen from deeper regions of bulk Cu. Using atomistic simulations, we show that the bulk-dissolved oxygen occupies octahedral sites of the Cu lattice and the deoxygenation process involves oxygen migration between octahedral and tetrahedral sites with a diffusion barrier of ~0.5 eV.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Inert gas enhanced laser-assisted purification of platinum electron-beam-induced deposits

Electron-beam-induced deposition patterns, with composition of PtC 5 , were purified using a pulsed laser-induced purification reaction to erode the amorphous carbon matrix and form pure platinum deposits. Enhanced mobility of residual H 2 O molecules via a localized injection of inert Ar–H 2 (4%) is attributed to be the reactive gas species for purification of the deposits. Surface purification of deposits was realized at laser exposure times as low as 0.1 s. The ex situ purification reaction in the deposit interior was shown to be rate-limited by reactive gas diffusion into the deposit, and deposit contraction associated with the purification process caused some loss of shape retention. To circumvent the intrinsic flaws of the ex situ anneal process, in situ deposition and purification techniques were explored that resemble a direct write atomic layer deposition (ALD) process. First, we explored a laser-assisted electron-beam-induced deposition (LAEBID) process augmented with reactive gas that resulted in a 75% carbon reduction compared to standard EBID. Lastly, a sequential deposition plus purification process was also developed and resulted in deposition of pure platinum deposits with high fidelity and shape retention.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Kinetics Tuning of Li-Ion Diffusion in Layered Li(Ni x Mn y Co z )O 2

Using ab initio calculations combined with experiments, we clarified how the kinetics of Li-ion diffusion can be tuned in LiNixMnyCozO2 (NMC, x + y + z = 1) materials. It is found that Li-ions tend to choose oxygen dumbbell hopping (ODH) at the early stage of charging (delithiation), and tetrahedral site hopping (TSH) begins to dominate when more than 1/3 Li-ions are extracted. In both ODH and TSH, the Li-ions surrounded by nickel (especially with low valence state) are more likely to diffuse with low activation energy and form an advantageous path. The Li slab space, which also contributes to the effective diffusion barriers, is found to be closely associated with the delithiation process (Ni oxidation) and the contents of Ni, Co, and Mn.

Wei, Yi↗