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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Formation of superlattice structure in irradiated materials: a phase field study

The formation and self-organization of fission gas bubbles under irradiation is a unique phenomenon, which affects the swelling behavior and mechanical stability of nuclear materials. We develop a phase field model to investigate the formation mechanism of fission gas bubbles, and associated material properties under different irradiation condition. The thermodynamic and kinetic origin of superlattice formation is systematically analyzed. In particular, the symmetry of the superlattice is dictated by the anisotropic diffusion of interstitial atoms, while the lattice parameter is determined by the instability of vacancy and gas concentration waves. The spatial distribution of gas bubbles strongly depends on the nucleation, growth and coarsening process, which leads to the formation of self-organized superlattice. This study provides a new insight into designing target experiments to tailor desired microstructure under irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Phase mediated dynamics of self-propagating Co/Al nanolaminate reactions

The ignition of sputter deposited nanolaminate foils comprised of alternating Co and Al layers results in rapid, self-propagating formation reactions. The propagating waves present after ignition of 150 nm-thick foils are characterized in movie mode dynamic transmission electron microscopy where these are found to have reaction speeds and wave morphology that vary with bilayer thickness. High speed videography reveals different bilayer thickness-wave character relationships in 750 nm- and 7500 nm-thick Co/Al foils. The reaction speed dependencies on bilayer thickness are calculated for each total thickness by treating the effect of radiation loss as a perturbation from an analytical model described by the difference in the heat of reaction measured in calorimetry and the adiabatic heat of product formation. From this model, an effective activation energy, diffusion constant, and flame temperatures are obtained, which allows for an interpretation of the reaction phase variations with laminate design and their effects on propagating wave morphology.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Drift turbulence, particle transport, and anomalous dissipation at the reconnecting magnetopause

Here, using fully kinetic 3D simulations, the reconnection dynamics of asymmetric current sheets are examined at the Earth's magnetopause. The plasma parameters are selected to model MMS magnetopause diffusion region crossings with guide fields of 0.1, 0.4, and 1 of the reconnecting magnetosheath field. In each case, strong drift-wave fluctuations are observed in the lower-hybrid frequency range at the steep density gradient across the magnetospheric separatrix. These fluctuations give rise to cross-field electron particle transport. In addition, this turbulent mixing leads to significantly enhanced electron parallel heating in comparison to 2D simulations. We study three different methods of quantifying the anomalous dissipation produced by the drift fluctuations, based on spatial averaging, temporal averaging, and temporal averaging followed by integrating along magnetic field lines. A comparison of different methods reveals complications in identifying and measuring the anomalous dissipation. Nevertheless, the anomalous dissipation from short wavelength drift fluctuations appears weak for each case, and the reconnection rates observed in 3D are nearly the same as in 2D models. Finally, the 3D simulations feature a number of interesting new features that are consistent with recent MMS observations, including cold beams of magnetosheath electrons that penetrate into the hotter magnetospheric inflow, the related observation of decreasing temperature in regions of increasing total density, and an effective turbulent diffusion coefficient that agrees with predictions from quasi-linear theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Aero-Thermal Characterization of Accelerating and Diffusing Passages Downstream of Rotating Detonation Combustors

Cycle benefits of rotating detonation engines show up to five percentage points of efficiency gain for low-pressure ratio engines. An optimal integration between the combustor and the turbine needs to be guaranteed to realize this potential gain. The rotating detonation combustor (RDC) exhausts transonic flow with shocks rotating at frequencies ranging from a few to tens of kilohertz depending on the number of present waves. Hence, the turbine design requires precise knowledge of the fluctuations and losses downstream of the combustor. This paper focuses on the quantification of fluctuations and losses for accelerating and diffusing passages. The analysis of the combustor is performed via reactive unsteady Reynolds Averaged Navier-Stokes (URANS) simulations. The unsteady RANS equations are solved via CFD++ from Metacomp with a one-step reaction mechanism for an H2-air mixture. The resolving of the boundary layer is achieved with a structured mesh of around 36 million cells. Inlet pressure of 10 bar and two different back pressures are applied to the combustor to model the interconnection with downstream turbines. Finally, we present and assess a methodology to reduce the computational time to model these passages ten times.

Braun, James↗
DOE OSTI2018

Ordered Pt 3 Co Intermetallic Nanoparticles Derived from Metal–Organic Frameworks for Oxygen Reduction

Highly ordered Pt alloy structures are proved effective to improve their catalytic activity and stability for the oxygen reduction reaction (ORR) for proton exchange membrane fuel cells. Here, we report a new approach to preparing ordered Pt 3 Co intermetallic nanoparticles through a facile thermal treatment of Pt nanoparticles supported on Co-doped metal-organic framework (MOF)-derived carbon. In particular, the atomically dispersed Co sites, which are originally embedded into MOF-derived carbon, diffuse into Pt nanocrystals and form ordered Pt 3 Co structures. It is very crucial for the formation of the ordered Pt 3 Co to carefully control the doping content of Co into the MOFs and the heating temperatures for Co diffusion. The optimal Pt 3 Co nanoparticle catalyst has achieved significantly enhanced activity and stability, exhibiting a half-wave potential up to 0.92 V vs. RHE and only losing 12 mV after 30,000 potential cycling between 0.6 and 1.0 V. The highly ordered intermetallic structure was retained after the accelerated stress tests evidenced by atomic-scale elemental mapping. Fuel cell tests further verified the high intrinsic activity of the ordered Pt 3 Co catalysts. Unlike the direct use of MOF-derived carbon supports for depositing Pt, we utilized MOF-derived carbon containing atomically dispersed Co sites as Co sources to prepare ordered Pt 3 Co intermetallic catalysts. Finally, the new synthesis approach provides an effective strategy to develop active and stable Pt alloy catalysts by leveraging the unique properties of MOFs such as 3D structures, high surface areas, and controlled nitrogen doping.

25 ENERGY STORAGE↗
DOE OSTI2023

Order-disorder charge density wave instability in the kagome metal (Cs,Rb)V 3 Sb 5

The origin of the charge density wave phases in the kagome metal compound AV 3 Sb 5 is still under great scrutiny. Here, we combine diffuse and inelastic x-ray scattering to identify a 3-dimensional precursor of the charge order at the L point that condenses into a CDW through a first order phase transition. The quasi-elastic critical scattering indicates that the dominant contribution to the diffuse precursor is the elastic central peak without phonon softening. However, the inelastic spectra show a small broadening of the Einstein-type phonon mode on approaching T CDW . Our results point to the situation where the Fermi surface instability at the L point is of order-disorder type with critical growth of quasi-static domains. The experimental data indicate that the CDW consists on an alternating Star of David and trihexagonal distortions and its dynamics goes beyond the classical weak-coupling scenario and is discussed within strong-electron phonon coupling and non-adiabatic models.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The dual nature of magnetism in a uranium heavy fermion system

The duality between localized and itinerant nature of magnetism in 5f electron systems has been a longstanding puzzle. In this paper, we report inelastic neutron scattering measurements, which reveal both local and itinerant aspects of magnetism in a single crystalline system of UPt 2 Si 2 . In the antiferromagnetic state, we observe broad continuum of diffuse magnetic scattering with a resonance-like gap of ≈7 meV, and surprising absence of coherent spin-waves, suggestive of itinerant magnetism. While the gap closes above the Neel temperature, strong dynamic spin correlations persist to high temperature. Nevertheless, the size and temperature dependence of the total magnetic spectral weight can be well described by local moment with J = 4. Furthermore, polarized neutron measurements reveal that the magnetic fluctuations are mostly transverse, with little or none of the longitudinal component expected for itinerant moments. Finally, these results suggest that a dual description of local and itinerant magnetism is required to understand UPt 2 Si 2 , and by extension, other 5f systems in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 OSTI2018

A quasilinear operator retaining magnetic drift effects in tokamak geometry

The interaction of radio frequency waves with charged particles in a magnetized plasma is usually described by the quasilinear operator that was originally formulated by Kennel and Engelmann (Phys. Fluids vol. 9, 1966, pp. 2377-2388). In their formulation the plasma is assumed to be homogenous and embedded in a uniform magnetic field. In tokamak plasmas the Kennel-Engelmann operator does not capture the magnetic drifts of the particles that are inherent to the non-uniform magnetic field. To overcome this deficiency a combined drift and gyrokinetic derivation is employed to derive the quasilinear operator for radio frequency heating and current drive in a tokamak with magnetic drifts retained. The derivation requires retaining the magnetic moment to higher order in both the unperturbed and perturbed kinetic equations. The formal prescription for determining the perturbed distribution function then follows a novel procedure in which two non-resonant terms must be evaluated explicitly. The systematic analysis leads to a diffusion equation that is compact and completely expressed in terms of the drift kinetic variables. The equation is not transit averaged, and satisfies the entropy principle, while retaining the full poloidal angle variation without resorting to Fourier decomposition. As the diffusion equation is in physical variables, it can be implemented in any computational code. In the Kennel-Engelmann formalism, the wave-particle resonant delta function is either for the Landau resonance or the Doppler shifted cyclotron resonance. In the combined gyro and drift kinetic approach, a term related to the magnetic drift modifies the resonance condition.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Efficient smoothed particle radiation hydrodynamics I: Thermal radiative transfer

This work presents efficient solution techniques for radiative transfer in the smoothed particle hydrodynamics discretization. Two choices that impact efficiency are how the material and radiation energy are coupled, which determines the number of iterations needed to converge the emission source, and how the radiation diffusion equation is solved, which must be done in each iteration. The coupled material and radiation energy equations are solved using an inexact Newton iteration scheme based on nonlinear elimination, which reduces the number of Newton iterations needed to converge within each time step. During each Newton iteration, the radiation diffusion equation is solved using Krylov iterative methods with a multigrid preconditioner, which abstracts and optimizes much of the communication when running in parallel. The code is verified for an infinite medium problem, a one-dimensional Marshak wave, and a two and three-dimensional manufactured problem, and exhibits first-order convergence in time and second-order convergence in space. For these problems, the number of iterations needed to converge the inexact Newton scheme and the diffusion equation is independent of the number of spatial points and the number of processors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Persistent low-energy phonon broadening near the charge-order q vector in the bilayer cuprate Bi 2 Sr 2 CaCu 2 O 8 + δ

Here, we report a persistent low-energy phonon broadening around q B ~ 0.28 reciprocal lattice unit (r.l.u.) along the Cu-O bond direction in the high- T c cuprate Bi 2 Sr 2 CaCu 2 O 8+δ (Bi-2212). We show that such broadening exists both inside and outside the conventional charge-density wave (CDW) phase, via temperature-dependent measurements in both underdoped and heavily overdoped samples. Combining inelastic hard x-ray scattering, diffuse scattering, angle-resolved photoemission spectroscopy, and resonant soft x-ray scattering at the Cu L 3 -edge, we exclude the presence of a CDW in the heavily overdoped Bi-2212 similar to that observed in the underdoped systems. Finally, we discuss the origin of such anisotropic low-energy phonon broadening and its potential precursory role to the CDW phase in the underdoped region.

36 MATERIALS SCIENCE↗
DOE OSTI2018

An enhanced AUSM + -up scheme for high-speed compressible two-phase flows on hybrid grids

Here in this work, an enhanced AUSM + -up scheme is presented for high-speed compressible two-phase flows using a six-equation two-fluid single-pressure model. Based on the observation that the AUSM + -up flux function does not take into account relative velocity between the two phases and thus is not stable and robust for computation of two-phase flows involving interaction of strong shock waves and material interfaces, the enhancement is in the form of a volume fraction coupling term and a modification of the velocity diffusion term, both proportional to the relative velocity between the two phases. These modifications in the flux function obviate the need to employ the exact Riemann solver, leading to a significantly less expensive yet robust flux scheme. Furthermore, the Tangent of Hyperbola for INterface Capturing (THINC) scheme is used in order to provide a sharp resolution for material interfaces. A number of benchmark test cases are presented to assess the performance and robustness of the enhanced AUSM + -up scheme for compressible two-phase flows on hybrid unstructured grids. Lastly, the numerical experiments demonstrate that the enhanced AUSM + -up scheme along with THINC scheme can efficiently compute high-speed two-fluid flows such as shock–bubble interactions, while accurately capturing material interfaces.

42 ENGINEERING↗
DOE OSTI2026

Tetrahedral Zn 2+ doping LiNi 0.6 Mn 0.2 Co 0.2 O 2 improves discharge capacity retention by altering surface Ni valence during cycling and preventing oxygen evolution

5 mol-% Zn 2+ was added to the co-precipitation synthesis of LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) to understand Zn's effect on the structural and electronic properties of NMC622. Zn is determined to successfully dope into the NMC crystal lattice as there is an increase in d-spacing along the [003], [104], and [110] directions and an increase in molar volume (100.75 cm 3 mol -1 for NMC622 and 101.00 cm 3 mol -1 for Zn-NMC). Through XPS, Zn is determined to dope on the tetrahedral 6c Wyckoff site in the NMC structure and TEM-EDS reveals that despite a slight ZnO impurity phase, 1.4 mol-% Zn successfully dopes into the crystal structure. Furthermore, cyclic voltammetry shows a suppressed anodic wave associated with oxygen evolution and EIS demonstrates that Zn-doped NMC decreases charge transfer resistance and increases Li diffusion by an order of magnitude. After the formation cycles, NMC has a higher 1 C accessible capacity, 141 mAh/g, over Zn-NMC (132 mAh/g), but after long term cycling Zn-NMC has a higher accessible capacity (117 mAh/g compared to 96 mAh/g for NMC) and increases discharge capacity retention by 18% leading to longer cycle life.

Electrochemistry↗
DOE OSTI2018

Rapid Enhancements of the Seed Populations in the Heart of the Earth's Outer Radiation Belt: A Multicase Study

To better understand rapid enhancements of the seed populations (100s keV electrons) in the heart of the Earth’s outer radiation belt (L*~3.5–5.0) during different geomagnetic activities, we investigate three enhancement events measured by Van Allen Probes in detail. Observations of the fluxes and the pitch angle distributions of energetic electrons are analyzed to determine rapid enhancements of the seed populations. Our study shows that three specified processes associated with substorm electron injections can lead to rapid enhancements of the seed populations, and the electron energy increases up to 342 keV. In the first process, substorm electron injections accompanied by the transient and intense substorm electric fields can directly lead to rapid enhancements of the seed populations in the heart of the outer radiation belt. In the second process, the substorm injected electrons are first trapped in the outer radiation belt, and subsequently transported into L*<4.5 by the convection electric field. In the third process, the lower-energy electrons are first injected at L*~5.3, and then undergo drift resonance with ultralow frequency (ULF) waves. These accelerated electrons by ULF waves are further transported into L*<4.5 due to the convection electric field. This process is consistent with the radial diffusion. Our results suggest that these specified processes are important for understanding the dynamics of the seed populations in the heart of the outer radiation belt.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Reaction dynamics and in-medium nucleon-nucleon cross section with 12 C+ 1 H at 95 MeV/nucleon

Reaction dynamics and effective in-medium nucleon-nucleon (NN) cross section are studied, using the antisymmetrized molecular dynamics (AMD) model with one of the simplest heavy ion collisions, 12 C+ ⁢1 H. The roles of different stochastic processes are studied, which are installed in the original AMD. One is the diffusion process as a part of the quantum fluctuation originated from the Fermi motion during the time evolution of the wave packets in the mean field (AMD/D). The second is a coalescence treatment for light clusters with A ≤ 8 (AMD/D-COALS). The third is the collision process, installed in AMD with different form of the in-medium NN cross sections. These different processes are examined, using the experimental angular distributions and energy spectra of light charged particles and intermediate mass fragments. The effective in-medium NN cross sections are evaluated from the simulated AMD events and compared with the experimentally extracted values. A good agreement is obtained between the AMD values from the 12 C + 1 H reaction at 95 MeV/nucleon and the experimental results for nuclear matter.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Phase-space entropy cascade and irreversibility of stochastic heating in nearly collisionless plasma turbulence

We consider a nearly collisionless plasma consisting of a species of “test particles” in one spatial and one velocity dimension, stirred by an externally imposed stochastic electric field—a kinetic analog of the Kraichnan model of passive advection. The mean effect on the particle distribution function is turbulent diffusion in velocity space—known as stochastic heating. Accompanying this heating is the generation of fine-scale structure in the distribution function, which we characterize with the collisionless (Casimir) invariant C 2 ∝ ∫ ∫ d x d v 〈 f 2 〉 —a quantity that here plays the role of (negative) entropy of the distribution function. We find that C 2 is transferred from large scales to small scales in both position and velocity space via a phase-space cascade enabled by both particle streaming and nonlinear interactions between particles and the stochastic electric field. We compute the steady-state fluxes and spectrum of C 2 in Fourier space, with k and s denoting spatial and velocity wave numbers, respectively. In our model, the nonlinearity in the evolution equation for the spectrum turns into a fractional Laplacian operator in k space, leading to anomalous diffusion. Whereas even the linear phase mixing alone would lead to a constant flux of C 2 to high s (towards the collisional dissipation range) at every k , the nonlinearity accelerates this cascade by intertwining velocity and position space so that the flux of C 2 is to both high k and high s simultaneously. Integrating over velocity (spatial) wave numbers, the k -space ( s -space) flux of C 2 is constant down to a dissipation length (velocity) scale that tends to zero as the collision frequency does, even though the rate of collisional dissipation remains finite. The resulting spectrum in the inertial range is a self-similar function in the ( k , s ) plane, with power-law asymptotics at large k and s . Our model is fully analytically solvable, but the asymptotic scalings of the spectrum can also be found via a simple phenomenological theory whose key assumption is that the cascade is governed by a “critical balance” in phase space between the linear and nonlinear timescales. We argue that stochastic heating is made irreversible by this entropy cascade and that, while collisional dissipation accessed via phase mixing occurs only at small spatial scales rather than at every scale as it would in a linear system, the cascade makes phase mixing even more effective overall in the nonlinear regime than in the linear one. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Modeling the diffusion of heat energy within composites of homogeneous materials using the uncertainty principle

The goal of this paper is to develop a highly accurate and efficient numerical method for the solution of a time-dependent partial differential equation with a piecewise constant coefficient, on a finite interval with periodic boundary conditions. The resulting algorithm can be used, for example, to model the diffusion of heat energy in one space dimension, in the case where the spatial domain represents a medium consisting of two homogeneous materials. The resulting model has, to our knowledge, not yet been solved in closed form through analytical methods, and is difficult to solve using existing numerical methods, thus suggesting an alternative approach. The approach presented in this paper is to represent the solution as a linear combination of wave functions that change frequencies at the interfaces between different materials. It is demonstrated through numerical experiments that using the Uncertainty Principle to construct a basis of such functions, in conjunction with a spectral method, a mathematical model for heat diffusion through different materials can be solved much more efficiently than with conventional time-stepping methods.

97 MATHEMATICS AND COMPUTING↗