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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 OSTI2022

Molecular dynamics studies of helium bubble effects on grain boundary fracture vulnerabilities in an Fe 70 Ni 11 Cr 19 –1%H austenitic stainless steel

Comprehensive molecular dynamics tensile test simulations have been performed to study the delamination processes of seven different grain boundaries / cleavage planes (Σ1{111}, Σ3{111}, Σ5{100}, Σ7{111}, Σ9{411}, Σ11{311}, and R{100}/{411}) containing a helium bubble. Combinations of a variety of conditions are explored including different strain rates, system dimensions, bubble density, bubble radius, bubble pressure, and temperature. We found that in general, grain boundaries absorb less energies with decreasing strain rate but increasing bubble areal density, bubble pressure, bubble radius, and temperature. The propensity of grain boundary delamination is sensitive to grain boundary type: The random grain boundary R{100}/{411} is one of the most brittle boundaries whereas the Σ1{111} cleavage plane and the Σ3{111} twin boundary are two of the toughest boundaries. The sorted list of grain boundary fracture vulnerability obtained from our dynamic tensile test simulations differs from the one obtained from our decohesion energy calculations, confirming the important role of plastic deformation during fracture. Finally, detailed mechanistic analyses are performed to interpret the simulated results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Modeling of solid/porous wall boundary conditions for the validation of computational fluid dynamics codes

A computational study has been undertaken to investigate method of modeling solid and porous wall boundary conditions in computational fluid dynamics (CFD) codes. The procedure utilizes experimental measurements at the walls to develop a flow field solution based on the method of singularities. This flow field solution is then imposed as a boundary condition in a CFD simulation of the internal flow field. The effectiveness of this method in describing the boundary conditions at the wind tunnel walls using only sparse experimental measurements has been investigated. Position and refinement of experimental measurement locations required to describe porous wall boundary conditions has also been considered.

Beutner, Thomas J.↗
DOE OSTI2026

Phase field dislocation dynamics formulation coupled with Fourier based micromechanics solver and its application to grain boundary–dislocation interactions

A new phase field dislocation dynamics (PFDD) formulation for homogeneous and heterogeneous materials is presented, which couples micromechanical solvers and the time-dependent Ginzburg–Landau equation. The strain fields are obtained from the micromechanical solver by solving the Lippmann–Schwinger equation and then used to define energy terms to model the evolution of the dislocations. Grain boundary (GB)–dislocation interactions are studied using the coupled PFDD formulation and by describing GBs as inclusions. GB energy and stiffness tensors are computed from molecular statics simulations, and a newly proposed lattice energy term that is dependent on the GB energy is considered in the calculations. Interaction of a screw dislocation with minimum energy and metastable states of low and high angle ⟨110⟩ symmetric tilt grain boundaries are studied. We show good agreement between predictions from our PFDD formulation and molecular dynamics simulations of grain boundary–dislocation interactions.

36 MATERIALS SCIENCE↗
NASA NTRS2013

Analysis of Handling Qualities Design Criteria for Active Inceptor Force-Feel Characteristics

The force-feel system characteristics of the cyclic inceptors of most helicopters are set based on the characteristics of the mechanical components in the control system (mass, springs, friction dampers, etc.). For these helicopters, the force-feel characteristics typically remain constant over the entire flight envelope, with perhaps a trim release to minimize control forces while maneuvering. With the advent of fly-by-wire control systems and active inceptors in helicopters, the force-feel characteristics are now determined by the closed-loop response of the active inceptor itself as defined by the inertia, force/displacement gradient, damping, breakout force and detent shape configuration parameters in the inceptor control laws. These systems give the flexibility to dynamically prescribe different feel characteristics for different control modes or flight conditions, and the ability to provide tactile cueing to the pilot through the actively controlled side-stick or center-stick cyclic inceptor. For rotorcraft, a few studies have been conducted to assess the effects of cyclic force-feel characteristics on handling qualities in flight. An early study provided valuable insight into the static force-deflection characteristics (force gradient) and the number of axes controlled by the side-stick controller for the U.S. Army's Advanced Digital/Optical Control System (ADOCS) demonstrator aircraft [1]. The first of a series of studies providing insight on the inceptor dynamic force-feel characteristics was conducted on the NASA/Army CH-47B variable-stability helicopter [2]. This work led to a proposed requirement that set boundaries based on the cyclic natural frequency and inertia, with the stipulation of a lower damping ratio limit of 0.3 [3]. A second study was conducted by the Canadian Institute for Aerospace Research using their variable-stability Bell 205A helicopter [4]. This research suggested boundaries for stick dynamics based on natural frequency and damping ratio. While these two studies produced boundaries for acceptable/unacceptable stick dynamics for rotorcraft, they were not able to provide guidance on how variations of the stick dynamics in the acceptable region impact handling qualities. More recently, a ground based simulation study [5] suggested little benefit was to be obtained from variations of the damping ratio for a side-stick controller exhibiting high natural frequencies (greater than 17 rad/s) and damping ratios (greater than 2.0). A flight test campaign was conducted concurrently on the RASCAL JUH-60A in-flight simulator and the ACT/FHS EC-135 in flight simulator [6]. Upon detailed analysis of the pilot evaluations the study identified a clear preference for a high damping ratio and natural frequency of the center stick inceptors. Side stick controllers were found to be less sensitive to the damping. While these studies have compiled a substantial amount of data, in the form of qualitative and quantitative pilot opinion, a fundamental analysis of the effect of the inceptor force-feel system on flight control is found to be lacking. The study of Ref. [6] specifically concluded that a systematic analysis was necessary, since discrepancies with the assigned handling qualities showed that proposed analytical design metrics, or criteria, were not suitable. The overall goal of the present study is to develop a clearer fundamental understanding of the underlying mechanisms associated with the inceptor dynamics that govern the handling qualities using a manageable analytical methodology.

Malpica, Carlos A.↗
DOE OSTI2021

Imaging CdCl 2 defect passivation and formation in polycrystalline CdTe films by cathodoluminescence

Polycrystalline thin-film solar cells are attractive for low-cost photovoltaics, but their efficiencies are hindered by material quality issues. State-of-the-art CdTe solar cells use CdCl 2 annealing treatments whose effects are still being discovered at a fundamental level. Here, a series of CdTe samples with different annealing temperatures is investigated with high-resolution hyperspectral cathodoluminescence mapping measured at both room temperature and low temperature on the same microscopic areas. A statistical analysis over a large number of grains is combined with a local analysis at grain boundaries. The results elucidate the dynamic interplay between grain boundary and intragrain defect passivation and formation, in the midst of grain growth. The CdCl 2 annealing initially contributes to an increase of the grain size and the passivation of both grain boundaries and grain interiors, increasing the overall luminescence and diffusion length. For higher annealing temperatures, a further increase of grain size is counterbalanced by the rise of bulk defects. The results illustrate the tradeoffs that lead to an optimal annealing temperature, as well as new methods for understanding defect passivation and creation in thin film solar cells.

14 SOLAR ENERGY↗
NASA NTRS1990

Finite element two-dimensional panel flutter at high supersonic speeds and elevated temperature

A consistent finite element formulation for flutter of two-dimensional panels including effects of temperature variation along panel length is presented. The von Karman nonlinear strain-displacement relation is used to account for the large-deflections, and the quasi-steady first-order piston theory is employed for aerodynamic loading in the finite-element formulation. The panel flutter under combined thermal/aerodynamic loading can be separated into solving two problems in sequence. They are: (1) postbuckling deflection, stresses and buckling stability boundary, and (2) critical dynamic pressure and linear flutter boundary. The solution procedures in solving these problems are presented in detail. Finite element results of two-dimensional panels with uniform temperature change are compared with classic analytical solutions. Influence of nonuniform temperature distributions on critical buckling temperature, flutter deflection and stresses, and flutter boundary is also given.

Xue, David Y.↗
DOE OSTI2022

Dynamics in a stellar convective layer and at its boundary: Comparison of five 3D hydrodynamics codes

Our ability to predict the structure and evolution of stars is in part limited by complex, 3D hydrodynamic processes such as convective boundary mixing. Hydrodynamic simulations help us understand the dynamics of stellar convection and convective boundaries. However, the codes used to compute such simulations are usually tested on extremely simple problems and the reliability and reproducibility of their predictions for turbulent flows is unclear. We define a test problem involving turbulent convection in a plane-parallel box, which leads to mass entrainment from, and internal-wave generation in, a stably stratified layer. We compare the outputs from the codes FLASH, MUSIC, PPMSTAR, PROMPI, and SLH, which have been widely employed to study hydrodynamic problems in stellar interiors. The convection is dominated by the largest scales that fit into the simulation box. All time-averaged profiles of velocity components, fluctuation amplitudes, and fluxes of enthalpy and kinetic energy are within ≲3σ of the mean of all simulations on a given grid (128 3 and 256 3 grid cells), where σ describes the statistical variation due to the flow’s time dependence. They also agree well with a 512 3 reference run. The 128 3 and 256 3 simulations agree within 9% and 4%, respectively, on the total mass entrained into the convective layer. The entrainment rate appears to be set by the amount of energy that can be converted to work in our setup and details of the small-scale flows in the boundary layer seem to be largely irrelevant. Our results lend credence to hydrodynamic simulations of flows in stellar interiors. We provide in electronic form all outputs of our simulations as well as all information needed to reproduce or extend our study.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Commensuration Effects in Layered Nanoparticle Solids.

We have developed a hierarchical nanoparticle transport simulator (HINTS) and adapted it to study commensuration effects in two classes of nanoparticle (NP) solids: (1) a bilayer NP solid (BNS) with an energy offset and (2) a BNS as part of a field effect transistor (FET). HINTS integrates the ab initio characterization of single NPs with the phonon-assisted tunneling transition model of the NP-NP transitions into a kinetic Monte Carlo based simulation of the charge transport in NP solids. First, we studied a BNS with an interlayer energy offset Delta, possibly caused by a fixed electric field. Our results include the following. First, in the independent energy-offset model, we observed the emergence of commensuration effects when scanning the electron filling factor (FF) across integer values. These commensuration effects were profound as they reduced the mobility by several orders of magnitude. We analyzed these commensuration effects in a five-dimensional parameter space, as a function of the on-site charging energy E-C, energy offset Delta, disorder D, the electron FF, and temperature k(B)T. We demonstrated the complexity of our model by showing that at integer FFs commensuration effects are present in some regions of the parameter space, while they vanish in other regions, thus defining distinct dynamical phases of the model. We determined the phase boundaries between these dynamical phases. Second, using these results as a foundation, we shifted our focus to the experimentally much-studied NP-FETs. NP-FETs are also characterized by an interlayer energy offset Delta, which, in contrast to our first model, is set by the gate voltage V-G and thereby related to the electron FF. We repeated many of our simulations and again demonstrated the emergence of commensuration effects and distinct dynamical phases in these NP-FETs. Notably, the commensuration effects in the NP-FETs showed many similarities to those in the independent energy-offset BNS.

Qu, Luman↗
DOE OSTI2021

Evaluation of the anisotropic grain boundaries and surfaces of α -U via molecular dynamics

Alloys based on uranium-zirconium are gaining renewed interest as fuels for the Versatile Test Reactor and a number of microreactor designs. Implementing metallic fuel in reactors creates the need for robust descriptive and predictive fuel performance modeling. Here, the current state of metallic fuel performance modeling relies on empirical equations derived from historical experiments, which may be unreliable when applied outside of their temperature, power, and composition phase space. One area where such data is lacking is the irradiation behavior of alpha -U, specifically tearing and porosity formation at the early stages of irradiation. While grain boundaries likely play a key role in this fuel behavior, relatively little is known about grain boundaries in alpha-U. Thus, we evaluate the grain boundary, surface energy, and work of adhesion of alpha -U utilizing molecular dynamics. Symmetric tilt grain boundaries (STGBs) are analyzed with the tilt plane oriented along each major crystallographic axis, for a total of eighty unique grain boundaries. The effect of temperature, tilt plane, and misorientation angle on interfacial energies are analyzed. The interfacial energies typically increase with temperature and there is significant variance as a function of misorientation angle, irrespective of the tilt plane. At 500 K, the average surface energy (1.23 J/m 2 ) is approximately 1.5 times the grain boundary energy (0.79 J/m 2 ), and the work of adhesion is approximately twice the grain boundary energy (1.68 J/m 2 ). Orientations for the likely formation of twins and likely failure planes are identified.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1961

An Experimental Investigation of the Effects of Mach Number, Stabilizer Dihedral, and Fin Torsional Stiffness on the Transonic Flutter Characteristics of a Tee-Tail

A transonic flutter investigation was made of elastically and dynamically scaled models of the tee-tail of a patrol bomber. It was found that removal of the 15 deg. dihedral of the stabilizer used on the airplane raised the flutter boundary to higher dynamic pressures. The effect of Mach number on the flutter boundary was different for dihedral angles of 0 and 15 deg. The dynamic pressure at the flutter boundary increased approximately linearly with the torsional stiffness of the fin. High-speed motion pictures indicated that the flutter mode consisted primarily of fin bending and fin torsion.

Land, Norman S.↗
DOE OSTI2025

Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics

The polycrystalline nature of perovskites, stemming from their facile solution-based fabrication, leads to a high density of grain boundaries (GBs) and point defects. However, the impact of GBs on perovskite performance remains uncertain, with contradictory statements found in the literature. We developed a machine learning force field, sampled GB structures on a nanosecond time scale, and performed nonadiabatic (NA) molecular dynamics simulations of charge carrier trapping and recombination in stoichiometric and doped GBs. The simulations reveal long, microsecond carrier lifetimes, approaching experimental data, stemming from charge separation at the GBs and small NA coupling, 0.01–0.1 meV. Stoichiometric GBs exhibit transient trap states, which, however, are not particularly detrimental to the carrier lifetime. Halide dopants form interstitial defects in the bulk, but have a stabilizing influence on the GB structure by passivating undersaturated Pb atoms and reducing the transient trap state formation. On the contrary, excess Pb destabilizes GBs, allowing formation of persistent midgap states that trap charges. Still, the charge carrier lifetime reduces relatively little, because the midgap states decouple from the bands, and charges are more likely to escape back into bands upon a GB structural fluctuation. The atomistic study into the structural dynamics of perovskite GBs and its influence on charge carrier trapping and recombination provides valuable insights into the complex properties of perovskites and the intricate role of GBs in the material performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Global MHD Simulation of Mesoscale Structures at the Magnetospheric Boundary

The research carried out for this protocol was focused on the study of mesoscales structures at the magnetospheric boundary. We investigated three areas: (1) the structure of the magnetospheric boundary for steady solar wind conditions; (2) the dynamics of the dayside magnetospheric boundary and (3) the dynamics of the distant tail magnetospheric boundary. Our approach was to use high resolution three-dimensional global magnetohydrodynamic (MHD) simulations of the interaction of the solar wind with the Earth's magnetosphere. We first considered simple variations of the interplanetary conditions to obtain generic cases that helped us in establishing the basic cause and effect relationships for steady solar wind conditions. Subsequently, we used actual solar wind plasma and magnetic field parameters measured by an upstream spacecraft as input to the simulations and compared the simulation results with sequences of events observed by another or several other spacecraft located downstream the bow shock. In particular we compared results with observations made when spacecraft crossed the magnetospheric boundary.

Berchem, Jean↗
NASA NTRS2001

Factors Influencing Lava-Substrate Heat Transfer and Implications for Thermomechanical Erosion

We develop numerical simulations of basaltic lava flowing laminarly over a basalt substrate in order to examine the details of the lava dynamics and thermal boundary layers and to understand the implications for substrate heating. As the initial stage of a larger study of thermomechanical erosion in different planetary environments, we aim to understand why erosion occurs on Earth, why erosion features are not ubiquitous given the high temperatures involved, and whether it is a plausible mechanism for the formation of planetary channels such as lunar sinuous rilles and Venusian canali. Here we confine our attention to terrestrial lavas with well-known properties and eruption parameters. With relatively simple computational fluid dynamic simulations, most closely representing tube-fed hawaiian basalts (for which erosion has been documented), we demonstrate the importance of incorporating several key factors in models of lava flow/ substrate heat transfer, which have commonly been neglected in previous treatments. By addressing the interaction of the flow dynamics and heat transfer in the lava, our work suggests that the development of a temperature gradient in the base of the lava, even for undeveloped flow, has a significant influence on substrate temperature. The sensitivity of the lava-substrate interface temperature to the thermophysical properties of the lava and substrate suggests that a delicate balance is required for partial melting to occur. Thus, it might take weeks of continuous flow to initiate partial melting of the substrate at distances of several kilometers from the vent. These durations exceed the periods of stability typical of lava flowing in tubes; pauses, blockages, surges, and break-outs frequently disrupt the flow. However, natural irregularities in the flow dynamics or substrate topography might help to initiate and maintain substrate melting on shorter timescales by disturbing the intimately coupled dynamic and thermal boundary layers. Although a purely thermal mechanism cannot be ruled out, our findings support the premise that mechanical erosion may play a key role in reports of erosion based on field evidence.

Fagents, S. A.↗
DOE OSTI2020

Atomistic study of silicon alloying in the spallation behavior of nanocrystalline aluminum systems

Here, the effect of concentration of the alloying element silicon (Si) on the shock and spall response of aluminum (Al) is studied using classical molecular dynamics (MD) simulations. Silicon is distributed as individual grains and as grain boundaries and the dynamic response under shock is studied for an impact velocity of 1000 m/s. A general trend observed here is that the spallation is almost exclusively intergranular and limited to Al-Si interfaces. The spall strengths are observed to a) decrease with an increase in alloying of Si as grains and b) show little increase for up to 50% grain boundary segregation. An increase in grain size of the whole system showed negligible differences in spall strength, highlighting the significance of concentration of the alloying species rather than its grain size. These results provide an atomistic understanding of light-weight metallic systems under shock compression and pave the way for designing multiphase metal matrix alloys and composites for defense/armor applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hybrid RANS-LES of the Atmospheric Boundary Layer for Wind Farm Simulations: Preprint

Wind farm simulations often do not accurately represent wake-atmospheric boundary layer (ABL) interactions, blade boundary layer (BL) dynamics, and turbine-turbine interactions. In this work, we use Active Model Split (AMS), a new hybrid Reynolds-Averaged Navier Stokes (RANS)-large eddy simulation (LES) model, which is well suited to capture these effects because the model can (i) accurately simulate the ABL with the Coriolis effect, (ii) is accurate in adverse pressure gradients such as those near wind turbine blades, and (iii) has sufficiently low computational cost to simulate multiple turbines while resolving the blade BL. For simplicity and consistency we develop AMS to be used throughout the domain rather than in a zonal method. We implement our work in the massively parallel flow solver, Nalu-Wind, so that our model can access the compute resources needed for blade-resolved simulations of multiple wind turbines. To accomplish these aims, we modify the baseline AMS by changing the RANS contribution to SST k - omega with a length scale limiter, adding the Coriolis effect, and developing an appropriate wall treatment. We show that AMS of the ABL with the Coriolis effect matches LES reference results better than those obtained with RANS. We describe our plans to add buoyancy effects and wind turbines to our AMS simulations.

atmospheric boundary layer↗
DOE OSTI2023

Sensitivity of Dislocation-GB interactions to simulation setups in atomistic models

Dislocation-grain boundary (GB) interactions play an integral role in strengthening of crystalline materials, and are dependent on external loading conditions and atomic arrangements at the grain boundary. While molecular dynamics (MD) simulations can provide critical insights into relationships between these parameters and the exact interaction, the outcomes are sensitive to the computational setup. Here, in this work, we explore the effect of computational setup (system size, GB orientation and boundary conditions) on stress-controlled dislocation-grain boundary (DGB) reactions using MD simulations for a well-studied copper symmetric $\langle$1 1 2$\rangle$ tilt boundary. The study demonstrates that the DGB reactions (pinning, absorption, transmission, etc.) are sensitive to the system size and the orientation of the GB to the applied stress. Additionally, the current work shows that there is a critical system size for the dislocation-grain boundary reaction stresses to converge, one which was found to be much larger than the setups in comparable MD studies. This was attributed to the specific stress states and the influence of surfaces, fixed or free, as these computational setups are modified. Finally, a stress-controlled setup with minimal model artifacts is examined, and the effect of coupled Schmid and non-Schmid stress components on the dislocation-GB reactions are discussed.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Comparison of supercritical and conventional wing flutter characteristics

A wind-tunnel study is described in which it was attempted to compare the measured flutter boundaries of two dynamically similar aeroelastic models with identical planform, maximum thickness-to-chord ratio, and as nearly identical stiffness and mass distributions as possible, but with one wing having a supercritical airfoil and the other a conventional one. At subsonic Mach numbers, the flutter boundary for the supercritical wing was above that of the conventional wing, as predicted by flutter calculations using subsonic lifting theory. In the transonic region, however, the supercritical wing boundary decreases more rapidly and the minimum flutter point occurs at a dynamic pressure below the conventional wing boundary. Airfoil shape effects may account for some of the difference in the flutter boundaries of the two airfoils.

Farmer, M. G.↗