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At least 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Accelerated Degradation in a Quasi-Single-Crystalline Layered Oxide Cathode for Lithium-Ion Batteries Caused by Residual Grain Boundaries

The rapidly growing demand of electrical vehicle (EV) requires high-energy-density lithium-ion batteries (LIBs) with excellent cycling stability and safety performance. However, conventional polycrystalline high-Ni cathodes severely suffer from intrinsic chemo-mechanical degradation and fast capacity fade. The emerging single-crystallization strategy offers a promising pathway to improve the chemo-mechanical stability, however, the single-crystallinity of the cathode is not always guaranteed and residual grain boundaries (GBs) could persist in nonideal synthesis conditions, leading to the formation of ‘quasi’ single-crystalline (QSC) cathodes. So far, there is a lack of understanding of the influence of these residual GBs on the electrochemical performance and structural stability. Herein, we investigate the degradation pathway of a QSC high-Ni cathode through transmission electron microscopy and X-ray techniques. The residual GBs caused by insufficient calcination time, dramatically exacerbate the cathode’s chemo-mechanical instability and cycling performance. Our work offers important guidance for the next-generation cathodes for long-life LIBs.

25 ENERGY STORAGE↗
DOE OSTI2021

A weighted Shifted Boundary Method for free surface flow problems

The Shifted Boundary Method (SBM) belongs to the class of unfitted (or immersed, or embedded) finite element methods and was recently introduced for the Poisson, linear advection/diffusion, Stokes, Navier-Stokes, acoustics, and shallow-water equations. By reformulating the original boundary value problem over a surrogate (approximate) computational domain, the SBM avoids integration over cut cells and the associated problematic issues regarding numerical stability and matrix conditioning. Accuracy is maintained by modifying the original boundary conditions using Taylor expansions. Hence the name of the method, that shifts the location and values of the boundary conditions. In this article, we extend the SBM to the simulation of incompressible Navier-Stokes flows with moving free-surfaces, by appropriately weighting its variational form with the elemental volume fraction of active fluid. This approach prevents spurious pressure oscillations in time, which would otherwise be produced if the total active fluid volume were to change abruptly over a time step. In fact, the proposed weighted SBM method induces small mass (i.e., volume) conservation errors, which converge quadratically in the case of piecewise-linear finite element interpolations, as the grid is refined. Finally, we present an extensive set of two- and three-dimensional tests to demonstrate the robustness and accuracy of the method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Simulations of Multidimensional Burner-stabilized Flames

Detailed numerical simulations have been performed to study the structure and dynamics of downward propagating burner-stabilized flames in lean hydrogen-air mixtures. These simulations include the effects of fluid convection, detailed hydrogen-oxygen chemistry, multispecies diffusion, thermal conduction, viscosity, and heat losses to the burner. One-dimensional calculations have been carried out to investigate burner boundary conditions. Well known features of a burner-stabilized flame have been reproduced. Two-dimensional calculations show the presence of cellular structures at the burner surface. At low inlet velocities, these cellular structures are suppressed by the increased heat loss to the burner. These simulations have been examined in detail to gain understanding of the similarities and differences in structure and stability of freely propagating and burner-stabilized flames.

Patnaik, G.↗
NASA NTRS1992

Computational study of transition front on a swept wing leading-edge model

The e(N) method is employed with Navier-Stokes calculations to study 3D supersonic boundary layers at the leading-edge region of swept wings with attention given to the conditions for linear stability. Mean-flow profiles are computed as solutions to the Navier-Stokes equations, and the e(N) method is used to identify the onset of the transition. Specific treatment is given to the identification of parameters which affect the transition such as free-stream Reynolds number, wall cooling, and boundary-layer suction levels. The boundary layer can be stabilized to below N=10 levels in all locations by utilizing distributed suction, and enhanced stabilization can also be achieved by employing wall cooling and reduced free-stream Reynolds numbers. This study presents key calculations for corresponding experimental investigations by shedding light on requirements for test conditions and measurement requirements.

Iyer, Venkit↗
NASA NTRS2005

A Reduced-frequency Approach for Calculating Dynamic Derivatives

Computational Fluid Dynamics (CFD) is increasingly being used to both augment and create an aerodynamic performance database for aircraft configurations. This aerodynamic database contains the response of the aircraft to varying flight conditions and control surface deflections. The current work presents a novel method for calculating dynamic stability derivatives which reduces the computational cost over traditional unsteady CFD approaches by an order of magnitude, while still being applicable to arbitrarily complex geometries over a wide range of flow regimes. The primary thesis of this work is that the response to a forced motion can often be represented with a small, predictable number of frequency components without loss of accuracy. By resolving only those frequencies of interest, the computational effort is significantly reduced so that the routine calculation of dynamic derivatives becomes practical. The current implementation uses this same non-linear, frequency-domain approach and extends the application to the 3-D Euler equations. The current work uses a Cartesian, embedded-boundary method to automate the generation of dynamic stability derivatives.

Murman, Scott M.↗
DOE OSTI2024

Phase transitions in HfO2 probed by first-principles computations

Ever since ferroelectricity was discovered in HfO2, the question of its origin remains controversial. Here, we probe this question using a combination of Landau theory of phase transitions and first-principles computations. In such an approach, the energy landscape associated with the phase transition between cubic and different experimentally demonstrated phases of HfO2 (tetragonal, monoclinic, orthorhombic Pbca, orthorhombic Pnma, and orthorhombic Pca21) is explored using density functional theory calculations. Computations revealed that stabilization of all but orthorhombic Pbca phase is driven by a single unstable zone-boundary antipolar mode X2−. When coupled with zone-center modes (Γ1+ and Γ3+), it stabilizes the tetragonal phase. Coupling with four additional modes (Γ5+, X3−, X5−, X5+) results in the monoclinic phase, which is the ground state of the material. If, however, Γ5+ mode is replaced with Γ4− mode, orthorhombic polar phase Pca21 is stabilized. The application of this framework to examine the effect of electric field on the ferroelectric phase of hafnia reveals that the field of 5 MV/cm is capable of stabilizing ferroelectric phase over the monoclinic one at 0 K.

Physics↗
NASA NTRS1944

A Theoretical Investigation of Longitudinal Stability of Airplanes with Free Controls Including Effect of Friction in Control System

The relation between the elevator hinge moment parameters and the control forces for changes in forward speed and in maneuvers is shown for several values of static stability and elevator mass balance. The stability of the short period oscillations is shown as a series of boundaries giving the limits of the stable regions in terms of the elevator hinge moment parameters. The effects of static stability, elevator moment of inertia, elevator mass unbalance, and airplane density are also considered. Dynamic instability is likely to occur if there is mass unbalance of the elevator control system combined with a small restoring tendency (high aerodynamic balance). This instability can be prevented by a rearrangement of the unbalancing weights which, however, involves an increase of the amount of weight necessary. It can also be prevented by the addition of viscous friction to the elevator control system provided the airplane center of gravity is not behind a certain critical position. For high values of the density parameter, which correspond to high altitudes of flight, the addition of moderate amounts of viscous friction may be destabilizing even when the airplane is statically stable. In this case, increasing the viscous friction makes the oscillation stable again. The condition in which viscous friction causes dynamic instability of a statically stable airplane is limited to a definite range of hinge moment parameters. It is shown that, when viscous friction causes increasing oscillations, solid friction will produce steady oscillations having an amplitude proportional to the amount of friction.

Greenberg, Harry↗
DOE OSTI2021

Stability Functions in the Stable Surface Layer Derived from the Mellor–Yamada–Nakanishi–Niino (MYNN) Scheme

It is desirable that a surface layer scheme in an atmospheric numerical model is consistent with an atmospheric boundary layer scheme incorporated in the same model. In this study, stability functions based on Monin–Obukhov similarity theory for momentum and heat, φ m and φ h , in the stable surface layer are derived from the Mellor–Yamada–Nakanishi–Niino (MYNN) scheme. The resulting stability functions are approximated by φ m = 1 + 4.8z/L and φ h = 0.74 + 6.0z/L, which can be analytically integrated with respect to height z to obtain momentum and heat fluxes, where L is the Obukhov length. The fluxes thus, obtained are compared with those acquired from stability functions in four previous studies: they are nearly the same as those from two of them, and show better agreement with observational data of the Surface Heat Budget of the Arctic Ocean experiment (SHEBA) over sea ice than those from the other two studies. Detailed comparisons of the results of the MYNN scheme with the SHEBA data suggest that significant variations of the fluxes observed during “winter” when the ice was covered with dry snow may have been caused by those of the surface roughness around the observational site. The stability functions obtained from the MYNN scheme predict that the bulk and flux Richardson numbers approach critical values of 0.26 and 0.21, respectively, in the limit of z/L → ∞. These critical values result from the Kolmogorov hypothesis applied to the turbulent dissipation in the MYNN scheme and are considered to correspond to a transition from Kolmogorov to non-Kolmogorov turbulence.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1985

The wave pattern produced by a point source on a rotating disk

It is pointed out that the boundary layer on a rotating disk is important in stability theory because it provides a particularly simple way to study the important phenomenon of crossflow instability. This type of instability is responsible for early transition on sweptback wings. Mack and Kendall (1983) have studied the wave patterns formed by harmonic point sources in a Blasius boundary layer on the basis that the source uniformly excites all oblique normal modes of the source frequency. The calculation procedure for planar boundary layers was modified to fit the different geometry of the rotating disk and the lack of an axis of symmetry. Calculations were performed of the wave pattern produced by a zero-frequency point source located at the Reynolds number of the artificial roughness element in an experiment conducted by Wilkinson and Malik (1983). The results provided in the present investigation confirm that the experimental wave pattern is a superposition of the complete azimuthal wavenumber spectrum of zero-frequency normal modes with uniform initial amplitude and phase.

Mack, L. M.↗
DOE OSTI2020

Anharmonicity and Phase Diagram of Magnesium Oxide in the Megabar Regime

With density functional molecular dynamics simulations, we computed the phase diagram of MgO from 50 to 2000 GPa up to 20000 K. Via thermodynamic integration (TDI), we derive the Gibbs free energies of the B1, B2, and liquid phases and determine their phase boundaries. With TDI and a pseudo-quasi-harmonic approach, we show that anharmonic effects are important and stabilize the B1 phase in particular. As a result, the B1-B2 transition boundary in the pressure-temperature plane exhibits a steep slope. We predict the B1-B2-liquid triple point to occur at approximately T= 10000 K and P = 370 GPa, which is higher in pressure than was inferred with quasi-harmonic methods alone. We predict the principal shock Hugoniot curve to enter the B2 phase stability domain but only over a very small range of parameters. Here, this may render it difficult to observe this phase with shock experiments because of kinetic effects.

3-dimensional systems↗
NASA NTRS2010

Triaxial Swirl Injector Element for Liquid-Fueled Engines

A triaxial injector is a single bi-propellant injection element located at the center of the injector body. The injector element consists of three nested, hydraulic swirl injectors. A small portion of the total fuel is injected through the central hydraulic injector, all of the oxidizer is injected through the middle concentric hydraulic swirl injector, and the balance of the fuel is injected through an outer concentric injection system. The configuration has been shown to provide good flame stabilization and the desired fuel-rich wall boundary condition. The injector design is well suited for preburner applications. Preburner injectors operate at extreme oxygen-to-fuel mass ratios, either very rich or very lean. The goal of a preburner is to create a uniform drive gas for the turbomachinery, while carefully controlling the temperature so as not to stress or damage turbine blades. The triaxial injector concept permits the lean propellant to be sandwiched between two layers of the rich propellant, while the hydraulic atomization characteristics of the swirl injectors promote interpropellant mixing and, ultimately, good combustion efficiency. This innovation is suited to a wide range of liquid oxidizer and liquid fuels, including hydrogen, methane, and kerosene. Prototype testing with the triaxial swirl injector demonstrated excellent injector and combustion chamber thermal compatibility and good combustion performance, both at levels far superior to a pintle injector. Initial testing with the prototype injector demonstrated over 96-percent combustion efficiency. The design showed excellent high -frequency combustion stability characteristics with oxygen and kerosene propellants. Unlike the more conventional pintle injector, there is not a large bluff body that must be cooled. The absence of a protruding center body enhances the thermal durability of the triaxial swirl injector. The hydraulic atomization characteristics of the innovation allow the design to be rapidly scaled from small in-space applications [500-5,000 lbf (2.2 22.2 kN)] to large thrust engine applications [80,000 lbf (356 kN) and beyond]. The triaxial injector is also less sensitive to eccentricities, manufacturing tolerances, and gap width of many traditional coaxial and pintle injector designs. The triaxial-injector injection orifice configuration provides for high injection stiffness. The low parts count and relatively large injector design features are amenable to low-cost production.

Muss, Jeff↗
NASA NTRS2005

ON THE ROLE OF INVOLUTIONS IN THE DISCONTINUOUS GALERKIN DISCRETIZATION OF MAXWELL AND MAGNETOHYDRODYNAMIC SYSTEMS

The role of involutions in energy stability of the discontinuous Galerkin (DG) discretization of Maxwell and magnetohydrodynamic (MHD) systems is examined. Important differences are identified in the symmetrization of the Maxwell and MHD systems that impact the construction of energy stable discretizations using the DG method. Specifically, general sufficient conditions to be imposed on the DG numerical flux and approximation space are given so that energy stability is retained These sufficient conditions reveal the favorable energy consequence of imposing continuity in the normal component of the magnetic induction field at interelement boundaries for MHD discretizations. Counterintuitively, this condition is not required for stability of Maxwell discretizations using the discontinuous Galerkin method.

Barth, Timothy↗
DOE OSTI2025

Development of an interatomic potential for the Ta–Li system

A new interatomic potential for the Ta–Li system is introduced to facilitate the study of phase stability, mechanical properties and non-equilibrium dynamics after Li implantation in Ta. Here, this potential is based on a generalization of the embedded atom method (GEAM) and includes contributions from embedding energy, explicit two- and three-body interactions, and nonlocal many-body interaction terms. The parameters of the potential are optimized using energies and atomic forces for a wide range of configurations obtained from ab initio density functional theory (DFT) calculations. The potential is rigorously validated across a range of physical properties, including elastic constants, equations of state, phonon dispersion curves, point defect properties, and melting temperatures for different compositions. Although our potential is trained on a small dataset, its accuracy is comparable to that of available machine learning potentials for Li and Ta. Our simulations show that at temperatures below 500 K, Li atoms in Ta–Li alloys form clusters separated by Ta-rich domains, and we find no evidence of ordered phase formation. For Li concentrations below a few percent, Li atoms preferentially segregate to surfaces and grain boundaries. However, in alloys containing more than ~10% Li, the accumulation of Li in symmetric-tilt grain boundaries can lead to one of the following effects: formation of amorphous-like regions, changes in grain boundary structural units, or lateral movement of the grain boundary.

GEAM potential↗
DOE OSTI2026

The Spatial and Temporal Variability of the Clear Convective Boundary Layer at the ARM SGP Supersite

The convective boundary layer (CBL), also known as the mixing layer, constitutes the critical lower segment of the atmosphere that significantly influences daily human activities. The growing demand for precise weather forecasts is driven by the requirements of agriculture, transportation, and routine societal functions. Here, to enhance understanding of the CBL, this study investigates the spatiotemporal variability in the CBL and its controlling factors using four-year Doppler lidar, surface flux, and profiling measurements at five ARM Southern Great Plains sites within a 100 km radius. This investigation utilizes data collected exclusively under clear-sky conditions or scattered low-cloud conditions. Results reveal significant spatial differences in CBL evolutions. Daily mixing layer heights (MLHs) vary up to 1 km (30% of the mean) in late afternoon. There is a clear east–west contrast: western sites (C1, E32, E37) exhibit higher summer MLH (1.9–2.1 km) and vertical velocity variances (1.0–1.2 m 2 s −2 ) than eastern sites (1.6–1.8 km), reversing in winter. Temporally, the MLH peaks at 70% of the sunrise–sunset interval, the lagging heat flux (HF) peaks at 50%; and the seasonal MLH maxima lag the HF by approximately one month, influenced by nighttime PBL (planetary boundary layer) properties. The HF and lower tropospheric stability are the main factors of influence for the CBL, but site-specific dependencies highlight the critical roles of local factors, underscoring the need for including them in CBL modeling.

ARM SGP site↗
NASA NTRS2022

Combined Bluntness and Roughness Effects on Cones at Hypersonic Speeds

This computational study investigates the effects of discrete roughness elements on a blunt cone at zero degrees angle of attack in a Mach 6 flow. Motivation was provided by experiments conducted in the Air Force Research Laboratory Mach 6 High Reynolds Number facility on a 7-degree half-angle cone with a roughness array located at 45 degrees from the apex on two nose tips of different blutness but equivalent roughness Reynolds number. Transition was only affected on the blunter cone, indicating that the transition onset is associated with the combined effects of bluntness and roughness. The present study investigates the 15.24 mm nose radius, 420 azimuthal wavenumber case via Navier-Stokes computations of the laminar base flow and instability analysis. Plane-marching parabolized stability equations (PSE) and inflow-resolvent analysis based on the three-dimensional, harmonic linearized Navier-Stokes equations (HLNSE) are used to calculate the amplification of disturbances along the roughness wake as well as over the roughness nearfield. Results show that the roughness shape can have a great impact on the characteristics of the most amplified wake instabilities. For the experimental configuration with cubic roughness elements of 15 μ m height, the flow is marginally unstable. For prismatic elements of 20 μ m height, the PSE predicts a logarithmic disturbance amplification ratio of N = 5.6 along its wake, but this ratio increases to N = 9.6 when the amplification over the roughness and separation regions is included in the inflow-resolvent analysis.

Boundary-layer transition↗
NASA NTRS1995

Weakly nonparallel and curvature effects on stationary crossflow instability: Comparison of results from multiple-scales analysis and parabolized stability equations

A multiple-scales approach is used to approximate the effects of nonparallelism and streamwise surface curvature on the growth of stationary crossflow vortices in incompressible, three-dimesional boundary layers. The results agree with results predicted by solving the parabolized stability equations in regions where the nonparallelism is sufficiently weak. As the nonparallelism increases, the agreement between the two approaches worsens. An attempt has been made to quantify the nonparallelism on flow stability in terms of a nondimensional number that describes the rate of change of the mean flow relative to the disturbance wavelength. We find that the above nondimensional number provides useful information about the adequacy of the multiple-scales approximation for different disturbances for a given flow geometry, but the number does not collapse data for different flow geometries onto a single curve.

Singer, Bart A.↗