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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Stability Criteria for Self-Propagating Reaction Waves in Co/Al Multilayers

The propagation of self-sustained formation reactions in sputter-deposited Co/Al multilayers is known to exhibit a design-dependent instability. Multilayers having thin bilayers (<55 nm period) exhibit stable propagating waves, whereas those with a larger period react unstably. The specific two-dimensional (2D) instability observed involves the transverse propagation of a band in front of a stalled front commonly referred to as a “spin band.” Previous finite-element studies have shown that these instabilities are thermodynamically driven by the forward conduction of heat away from the flame front. However, the magnitude of that loss is inherently tied to the bilayer design in traditional bimetallic multilayers, which couples any proposed stability criteria to a varying critical diffusion distance. Here, this work utilizes a recently developed class of materials known as “inert-mediated reactive multilayers” to decouple the thermodynamic and kinetic contributions to propagating wave stability by reducing the stored chemical energy density in normally stable bilayer designs. By depositing an inert product phase (B2-CoAl) within the mid-plane of Co and Al reactant layers, spin instabilities arise as a function of both diluted volume and critical diffusion distance. From there, a stability criterion is determined for Co/Al multilayers based on enthalpy loss from the reaction zone, and its physical significance is explored.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Beyond Volume Variation: Anisotropic and Protrusive Lithiation in Bismuth Nanowire

Materials storing energy via an alloying reaction are promising anode candidates in rechargeable lithium-ion batteries (LIBs) due to their much higher energy density than the current graphite anode. Until now, the volumetric expansion of such electrode particles during lithiation has been considered as solely responsible for cycling-induced structural failure. Here, we report different structural failure mechanisms using single-crystalline bismuth nanowires as the alloying-based anode. The Li–Bi alloying process exhibits a two-step transition, that is, Bi–Li 1 Bi and Li 1 Bi–Li 3 Bi. Interestingly, the Bi–Li 1 Bi phase transition occurs not only in the bulk Bi nanowire but also on the particle surface showing its characteristic behavior. The bulk alloying kinetics favors a Bi-(012)-facilitated anisotropic lithiation, whose mechanism and energetics are further studied using the density functional theory calculations. More importantly, the protrusion of Li 1 Bi nanograins as a result of anisotropic Li–Bi alloying is found to dominate the surface morphology of Bi particles. The growth kinetics of Li 1 Bi protrusions is understood atomically with the identification of two different controlling mechanisms, that is, the dislocation-assisted strain relaxation at the Bi/Li 1 Bi interface and the short-range migration of Bi supporting the off-Bi growth of Li 1 Bi. As loosely rooted to the bulk substrate and easily peeled off and detached into the electrolyte, these nanoscale protrusions developed during battery cycling are believed to be an important factor responsible for the capacity decay of such alloying-based anodes at the electrode level.

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

A Perspective on interfacial engineering of lithium metal anodes and beyond

This Perspective reviews interfacial engineering of lithium metal anodes. Critical issues and open scientific questions related to coatings on the lithium metal anode are discussed. Essential features for ideal coatings, especially those that can potentially enable lithium plating underneath the coating, are highlighted. While most existing approaches use kinetic control to regulate the coating thickness, here we offer a Perspective on thermodynamically controlled interfacial engineering, focusing on spontaneously formed 2D interfacial phases (also known as “complexions”). This approach has been applied to other battery systems but has yet to be realized for lithium metal anodes.

25 ENERGY STORAGE↗
DOE OSTI2026

Validation of an integrated modeling framework for investigating 3D plasma responses in tokamak plasmas

As contemporary experimental tokamaks are pushed toward reactor-relevant operation, they provide essential testbeds for demonstrating and exploring ELM control strategies for deployment in future fusion pilot plants. Accurate predictions of full plasma responses are essential to guide and optimize these demonstrations. This paper introduces and validates an integrated modeling framework over a historical range of DIII-D operational space. The integrated modeling framework uses only scalar plasma parameters and optional reference boundary to self-consistently and flexibly scan through tokamak operational space and estimate the corresponding ELM-suppression relevant plasma response over 3D coil phase space. The framework generates tightly converged equilibria that satisfy a target set of plasma parameters (I p , β N , l i ), with kinetic profiles constrained by an EPED(NN)-computed pedestal and empirical core model. The plasma response of these modeled equilibria is calculated with GPEC. Validated against 55 distinct DIII-D equilibria, the framework consistently reproduces experimentally constrained equilibrium pressure, q, and other representative profiles using the time-varying information from only evolving scalar plasma parameters; plasma response validation is performed for the n=3 perturbation. In particular, the plasma response of a DIII-D discharge scanning q 95 in search of ELM suppression windows is quantitatively reproduced. By accurately reproducing experimental equilibria and plasma responses across wide parameter variation, the framework supports potential for synthetic parameter scans in key operational, stability, and plasma response dimensions to investigate RMP ELM-suppression experiments and inform predictive RMP scenario optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Lagrangian statistics of a shock-driven turbulent dynamo in decaying turbulence

Small-scale fluctuating magnetic fields of order nG are observed in supernova shocks and galaxy clusters, where its amplification is likely caused by the Biermann battery mechanism. However, these fields cannot be amplified further without the turbulent dynamo, which generates magnetic energy through the stretch-twist-fold (STF) mechanism. Thus, we present here novel 3D magnetohydrodynamic (MHD) simulations of a laser-driven shock propagating into a stratified, multiphase medium, to investigate the post-shock turbulent magnetic field amplification via the turbulent dynamo. The configuration used here is currently being tested in the shock tunnel at the National Ignition Facility (NIF). In order to probe the statistical properties of the post-shock turbulent region, we use 384 × 512 × 384 tracers to track its evolution through the Lagrangian framework, thus providing a high-fidelity analysis of the shocked medium. Our simulations indicate that the growth of the magnetic field, which accompanies the near-Saffman kinetic energy decay (E kin ∝ t -1.15 ) without turbulence driving, exhibits slightly different characteristics as compared to periodic box simulations. Seemingly no distinct phases exist in its evolution because the shock passage and time to observe the magnetic field amplification during the turbulence decay are very short (~0.3 of a turbulent turnover time). Yet, the growth rate is still consistent with those expected for compressive (curl-free) turbulence driving in subsonic, compressible turbulence. Phenomenological understanding of the dynamics of the magnetic and velocity fields are also elucidated via Lagrangian frequency spectra, which are consistent with the expected inertial range scalings in the Eulerian–Lagrangian bridge.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Understanding Environmental Barrier Coating Lifetimes and Performance for Industrial Gas Turbines

Hydrogen or hydrogen blend fuels are expected to replace natural gas in land-based industrial gas turbines (IGTs) to support a greener power economy. Silicon carbide (SiC) base ceramic matrix composites (CMCs) are considered for replacement of Ni-based superalloys to facilitate future efficiency improvements. SiC CMCs require environmental barrier coatings (EBCs) to mitigate volatilization from high-temperature steam, thus making the EBC lifetime critical information for identifying CMC component lifetimes. Here, the goal of this project is to determine the maximum bond coating temperature underneath the EBC for achieving an IGT component lifetime goal of 25,000 h, which is far greater than current CMC component lifetime requirements for aeroturbine applications. To provide data for the lifetime model, laboratory testing used atmospheric plasma-sprayed rare-earth silicate EBCs on monolithic SiC substrates with an intermediate Si bond coating. Specimens exposed to 1-h thermal cycles in flowing air–steam environments and reaction kinetics were assessed from 700 °C to 1350 °C by measuring the thickness of the thermally grown silica scales. The silica growth and phase transformation appear critical in predicting EBC lifetime and several strategies have been explored to reduce the oxide growth rate and improve EBC durability at elevated temperatures. Advanced characterization using Raman spectroscopy has helped clarify this system.

08 HYDROGEN↗
DOE OSTI2023

$\Sigma (1385)^{\pm }$ resonance production in Pb–Pb collisions at $\sqrt{s_{\textrm{NN}}} = 5.02$ TeV

Hadronic resonances are used to probe the hadron gas produced in the late stage of heavy-ion collisions since they decay on the same timescale, of the order of 1–10 fm/c, as the decoupling time of the system. In the hadron gas, (pseudo)elastic scatterings among the products of resonances that decayed before the kinetic freeze-out and regeneration processes counteract each other, the net effect depending on the resonance lifetime, the duration of the hadronic phase, and the hadronic cross sections at play. In this context, the Σ(1385) ± particle is of particular interest as models predict that regeneration dominates over rescattering despite its relatively short lifetime of about 5.5 fm/c. The first measurement of the Σ(1385) ± resonance production at midrapidity in Pb–Pb collisions at $\sqrt{s_{NN}}$=5.02 TeV with the ALICE detector is presented in this Letter. The resonances are reconstructed via their hadronic decay channel, Λπ, as a function of the transverse momentum (p T ) and the collision centrality. The results are discussed in comparison with the measured yield of pions and with expectations from the statistical hadronization model as well as commonly employed event generators, including PYTHIA8/Angantyr and EPOS3 coupled to the UrQMD hadronic cascade afterburner. None of the models can describe the data. For Σ(1385) ± , a similar behaviour as K*(892) 0 is observed in data unlike the predictions of EPOS3 with afterburner.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Reference solutions for linear radiation transport: the Hohlraum and Lattice Benchmarks

Radiation transport describes the propagation of energetic particles through space as they interact with a surrounding material medium. In a kinetic description, radiation transport is modeled by a radiation transport equation (RTE) that prescribes the density of the radiation in position-momentum phase space. The purpose of this dataset is to provide highly resolved solutions to two benchmark problems. These two benchmarks do not possess exact solutions; moreover, the construction of a manufactured solution may require a non-physical source that is not desirable, especially if it spoils the physical nature of the solution. Thus the goal of this computational study is to provide a highly resolved reference solution for testing newer, more cost efficient methods that are currently being developed in the research community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Revealing the Transient Formation Dynamics and Optoelectronic Properties of 2D Ruddlesden–Popper Phases on 3D Perovskites

Using in situ photoluminescence measurements during the spin-coating and annealing steps, this study probes the formation of 2D layers on 3D triple cation perovskite films comparing phenylethylammonium and 2-thiophenemethylammonium iodide bulky cations. This study elucidates the formation mechanisms of the surface layers for both cases and reveals two regimes during 2D layer formation: a kinetic-driven and a thermodynamic-driven process. These driving forces result in different compositions of the 2D/3D interface for each treatment, namely, different ratios of pure 2D (n = 1) and quasi-2D (n > 1) structures. Further, this study shows that a higher ratio of quasi-2D phases is more beneficial for device performance, as pure-2D layers may hamper current extraction. Due to a more evenly distributed formation energy profile among 2D and quasi-2D phases, highly concentrated 2-thiophenemethylammonium iodide appears to be more suited for effective surface passivation than its phenylethylammonium analog.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Complex Fluorine Chemical Potential Effects on the Shape and Compositional Heterogeneity of KTa 1– x Nb x O 3 Nanoparticles

When kinetic conditions dominate and dictate the growth in a nanoparticle synthesis, properties of the synthesis environment can have considerable effects on the properties of the products. Such effects were studied here, where the solution environment was changed via the addition of KF to the hydrothermal syntheses of KTa 1– x Nb x O 3 and KTaO 3 . One result demonstrated the straightforward cause-and-effect relationship between the solution and reaction kinetics: KF directly increased the solution stability of the Ta species and therefore decreased its reaction rate, resulting in a change in composition heterogeneity of Ta and Nb in the KTa 1– x Nb x O 3 particles. However, not all effects are so simple; changing the chemical potential of the solution with KF can also promote the formation of particles with anisotropic defect enhanced kinetic Wulff shapes instead of cuboidal shapes. The increased F chemical potential in the solution enabled the formation of planar defects in the bulk, which accelerated growth in-plane to form particles characterized by flat rectangular flake geometries. In this work, thermodynamic modeling with density functional theory calculations confirmed that sufficient KF concentrations can drive the formation of a defect phase K n +1 Ta n O 3 n F.

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

Decoding anomalous grain growth at room temperature during pressure-induced phase transformations

Significant grain growth is observed during the high-pressure phase transformations (PTs) at room temperature in various materials. The main focus here is grain growth from a few hundred nanometers to 10 μm within an hour during α → ω PT in Zr. No existing theory explains this phenomenon since without PT, Zr nanocrystals do not grow at room temperature even for up to 10 years. Here, in this study, a multistep mechanism for the grain growth during α → ω PT in Zr is suggested. Phase interfaces (PI) and grain boundaries (GBs) coincide and move together as a combined PI-GBs under the action of the combined thermodynamic driving force. Such a combined motion changes the diffusional grain growth mechanism to the transformational one and the martensitic mechanism of PT to a reconstructive one via an intermediate disordered phase. The primary condition is that the GB energy of the ω phase is smaller than that of the α phase, which promotes the nucleation of ω-Zr and is consistent with the absence of the reverse PT and reduction in the PT pressure with reducing grain size. Several intermediate steps for such motion are suggested and justified kinetically. Nonhydrostatic stresses due to volume reduction in the growing ω grain promote continuous growth of the existing ω grain instead of a new nucleation at other GBs. In situ synchrotron Laue diffraction experiments confirm the main predictions of the theory. The suggested mechanism provides a new insight into synergistic interaction between PTs and microstructure evolution.

anomalous grain growth during phase transformation↗
DOE OSTI2024

Unraveling Nonequilibrium Generation of Atomic Nitrogen and Hydrogen in Plasma-Aided Ammonia Synthesis

In this study, nonequilibrium generation of atomic nitrogen and hydrogen governing ammonia production both in the gas phase and on the catalyst surface is critical to plasma-aided ammonia synthesis. Here, this work studies the nonequilibrium generation of atomic nitrogen and hydrogen with a focus on the kinetic role of vibrational energy transfer of hydrogen molecules in plasma-aided ammonia synthesis. By combining two-photon absorption laser-induced fluorescence measurements and plasma kinetic modeling, we found that plasma not only generates ammonia but also produces critical H, N, and NH radicals via both electron impact and vibrational energy transfer excitations. The vibrational energy transfer from the excited hydrogen H 2 (v = 1) to higher vibrational levels H 2 (v = 2–3) via the V–V exchange (H 2 (v)–H 2 (v)) and V–V' exchange (N 2 (v)–H 2 (v)) significantly enhances the H and NH production and then promotes the coupling between N and NH for ammonia synthesis both in the gas phase and on the catalyst surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Microphysics of liquid water in sub-10 nm ultrafine aerosol particles

Abstract. Ultrafine aerosol particles with sizes smaller than 50 nm have been shown in recent studies to serve as a large source of cloud condensation nuclei that can promote additional cloud droplet formation under supersaturation conditions. Knowledge of the microphysics of liquid water in these droplets remains limited, particularly in the sub-10 nm particle size range, due to experimental and theoretical challenges associated with the complexity of aerosol components and the small length scales of interest (e.g., difficulty of precisely sampling the liquid–air interface, questionable validity of mean-field theoretical representations). Here, we carried out molecular dynamics (MD) simulations of aerosol particles with diameters between 1 and 10 nm and characterized atomistic-level structure and water dynamics in well-mixed and phase-separated systems with different particle sizes, NaCl salinities, and pimelic acid (PML) organic surface loadings as a function of distance from the time-averaged Gibbs dividing interface or instantaneous water–air interface. We define a sphericity factor (ϕ) that can shed light on the phase-mixing state of nanodroplets, and we reveal an unexpected dependence of mixing state on droplet size. Our results also evidence an ion concentration enhancement in ultrafine aerosols, which should modulate salt nucleation kinetics in sub-10 nm droplets, and provide detailed characterization of the influence of droplet size on surface tension and on water self-diffusivity near the interface. Analysis of water evaporation free energy and water activity demonstrates the validity of the Kelvin equation and Köhler theory at droplet sizes larger than 4 nm under moderate salinities and organic loadings and the need for further extension to account for ion concentration enhancement in sub-10 nm aerosols, droplet-size-dependent phase separation effects, and a sharp decrease in the cohesiveness of liquid water in sub-4 nm droplets. Finally, we show that an idealized fractional surface coating factor (fs) can be used to categorize and reconcile water accommodation coefficients (α*) observed in MD simulations and experimental results in the presence of organic coatings, and we resolve the droplet size dependence of α*.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Current-Phase Relations of Superconducting PtSi Constriction Josephson Junctions

Here, we study the current-phase relations of superconductor–constriction–superconductor Josephson junctions made from platinum silicide thin films by fabricating dc-superconducting quantum interference devices incorporating pairs of junctions and measuring their magnetic-field-dependent electrical transport. By comparing the supercurrent interference patterns with numerical Ginzburg–Landau simulations, we extract the current-phase relations of individual junctions and quantify the degree of nonlinearity. These measurements show that while the constrictions themselves sustain substantial nonlinearity, the effect is moderated by the kinetic inductance of the device leads, which is an important consideration for practical superconducting circuit applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Leveraging slow $\mathrm{DOTA}$ f-element complexation kinetics to enable separations by kinetic design

The design of metal-concerned solvent extraction systems frequently leverages thermodynamically derived differences in selectivity. An alternative approach, leveraging kinetic control, has been considered much less seriously. Our recent manuscript describing DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) complexation kinetics across the lanthanide series shows the observed rate constant steadily increases across the series, with some non-monotonic behavior observed at terbium and thulium. This contrasts the thermodynamic stability constant trend, where lanthanide-DOTA stability constants initially increase and then plateau as a function of ionic radii after samarium. To leverage the kinetic differences of DOTA with the lanthanides across the series, kinetically based separations must be utilized. Since DOTA has very slow complexation kinetics, a separations system must expedite DOTA-metal complexation to allow a separation approximating practical application. Here in this report, a DOTA-based solvent extraction system, where DOTA is the aqueous holdback reagent and bis-2,4,4-trimethylpentylphosphinic acid (Cyanex 272) is the organic phase extractant, is demonstrated and compares the separations chemistry of Nd, Eu and Am. The slowness of DOTA complexation was addressed by heating the system. Results showed, in general, separation between metals is better during early phase contact, and diminishes under longer contact times. Under all conditions, separations are better than would be predicted based on a thermodynamic basis. This report suggests that while slowly complexing ligands classically used for biological applications may not be appropriate for thermodynamically designed metal separations, their use for kinetically based systems may be appropriate and enable a new design basis for f-element separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Prediction and Control of Atomic Ordering in Electrodeposited Binary Alloy Films: Direct Synthesis of L10 Magnetic Phases

Permanent magnet materials are essential components in renewable energy technology, underlying, electric vehicles, hybrids, wind turbines and more. Today commercial permanent magnets based on Nd-Fe-B exhibit an energy product of ~ 400 kJ/m 3 , capable to run wind turbines efficiently. Unfortunately, the supplies of rare-earth elements are centralized, and their availability may see volatility over time. This state of affairs stimulates the search for the search for rare-earth-free permanent magnetic materials. The L1 0 crystal structure underlines an important class of chemical ordered alloys that exhibit uniaxial magnetocrystalline anisotropy. This material has been considered an excellent candidate for rare-earth-free permanent magnets. In this program, a series of systematic experiments were performed and analysed in order to understand the effect of each. In order to synthesize L 10-Fe-Ni, one has to circumvent the sluggish kinetic and the limited driving force resulted from the low order-disorder temperature (~320°C) of the system. A strategy was found to trigger a martensitic transformation from the FCC phase to one of the non-cubic phases by high-strain methods. The body-centered tetragonal Fe-Ni obtained by this strategy was considered as a precursor of L10 Fe-Ni. The formation of BCT Fe-Ni via a displacive process was also implemented at the nanoscale by using tailored AuNi@FeNi core@shell.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomic scale investigation of aluminum incorporation, defects, and phase stability in β -(Al x Ga 1-x ) 2 O 3 films

The development of novel ultra-wide bandgap (UWBG) materials requires precise understanding of the atomic level structural origins that give rise to their important properties. We study the aluminum atom incorporation, defect formation, and their relationships with phase stability in β-(Al x Ga 1-x ) 2 O 3 films, a promising candidate for UWBG applications, to explain atomic scale structural characteristics and properties using a combination of quantitative scanning transmission electron microscopy (STEM) and density functional theory (DFT). Our STEM analysis indicates that ~54% of the incorporated Al substitutes on the octahedrally coordinated Ga 2 site in a series of films grown with different techniques and alloy concentrations. DFT calculations show that, while Al energetically prefers the octahedral site, surface reconstructions and kinetic limitations during the epitaxial growth are responsible for Al occupying both octahedral and tetrahedral sites in (Al x Ga 1-x ) 2 O 3 , ultimately limiting the stability of the β-phase at x < ~50%. Local heterogeneity of composition results in the formation of a planar defect, affecting the stability of the β-phase. The similarity of such inclusions to the metastable γ-phase is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bridging the thermodynamics and kinetics of temperature-induced morphology evolution in polymer/fullerene organic solar cell bulk heterojunction

The performance of organic solar cells (OSC) critically depends on the morphology of the active layer. After deposition, the active layer is in a metastable state and prone to changes that lead to cell degradation. Here, a high efficiency fullerene:polymer blend is used as a model system to follow the temperature-induced morphology evolution through a series of thermal annealing treatments. Electron microscopy analysis of the nano-scale phase evolution during the early stages of thermal annealing revealed that spinodal decomposition, i.e. spontaneous phase separation with no nucleation stage, is possibly responsible for the formation of a fine scale bicontinuous structure. In the later evolution stages, large polycrystalline fullerene aggregates are formed. Optical microscopy and scattering revealed that aggregate-growth follows the Johnson–Mehl–Avrami–Kolmogorov equation indicating a heterogeneous transformation process, i.e., through nucleation and growth. These two mechanisms, spinodal decomposition vs. nucleation and growth, are mutually exclusive and their co-existence is surprising. This unexpected observation is resolved by introducing a metastable monotectic phase diagram and showing that the morphology evolution goes through two distinct and consecutive transformation processes where spinodal decomposition of the amorphous donor:acceptor blend is followed by nucleation and growth of crystalline acceptor aggregates. Lastly, this unified thermodynamic and kinetic mechanism allows us to correlate the morphology evolution with OSC degradation during thermal annealing.

36 MATERIALS SCIENCE↗