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At least 955 records · Page 53

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DOE OSTI2024

Atomic-level mechanisms of short-circuit diffusion in materials

This paper reviews the recent progress in understanding the atomic mechanisms of short-circuit diffusion along materials interfaces, such as grain and interphase boundaries, as well as lattice and interfacial dislocations/disconnections. Recent atomistic computer simulations have shown that short-circuit diffusion is dominated by collective atomic rearrangements in the form of strings and rings of mobile atoms. The process is dynamically heterogeneous in space and time and has many features in common with atomic dynamics in supercooled glass-forming liquids. We discuss examples of grain boundary, interphase boundary, and dislocation diffusion in metals and alloys, including the solute effect on the diffusion rates and mechanisms. Interphase boundaries are exemplified by Al–Si interfaces with diverse orientation relationships and atomic structures. The hierarchy of short-circuit diffusion paths in materials is reviewed by comparing the rates of grain boundary, interphase boundary, and dislocation diffusion. Future directions in the field of short-circuit diffusion in defect core regions are discussed.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Finite-volume application of high-order ENO schemes to two-dimensional boundary-value problems

Finite-volume applications of high-order accurate ENO schemes to two-dimensional boundary-value problems are studied. These schemes achieve high-order spatial accuracy, in smooth regions, by a piecewise polynomial approximation of the solution from cell averages. In addition, this spatial operation involves an adaptive stencil algorithm in order to avoid the oscillatory behavior that is associated with interpolation across steep gradients. High-order TVD Runge-Kutta methods are employed for time integration, thus making these schemes best suited for unsteady problems. Fifth- and sixth-order accurate applications are validated through a grid refinement study involving the solutions of scalar hyperbolic equations. A previously proposed extension for the Euler equations of gas dynamics is tested, including its application to solutions of boundary-value problems involving solid walls and curvilinear coordinates.

Casper, Jay↗

DOE OSTI2022

Localized Phonon Densities of States at Grain Boundaries in Silicon

Since it is now possible to record vibrational spectra at nanometer scales in the electron microscope, it is of interest to explore whether extended defects in crystals such as dislocations or grain boundaries will result in measurable changes of the phonon densities of states (dos) that are reflected in the spectra. Phonon densities of states were calculated for a set of high angle grain boundaries in silicon. The boundaries are modeled by supercells with up to 160 atoms, and the vibrational densities of states were calculated by taking the Fourier transform of the velocity–velocity autocorrelation function from molecular dynamics simulations with larger supercells doubled in all three directions. In selected cases, the results were checked on the original supercells by comparison with the densities of states obtained by diagonalizing the dynamical matrix calculated using density functional theory. Near the core of the grain boundary, the height of the optic phonon peak in the dos at 60 meV was suppressed relative to features due to acoustic phonons that are largely unchanged relative to their bulk values. This can be attributed to the variation in the strength of bonds in grain boundary core regions where there is a range of bond lengths.

Materials Science↗

NASA NTRS2020

Investigation of Atmospheric Boundary-Layer Effects on Launch-Vehicle Ground Wind Loads

A launch vehicle ground-wind-loads program is underway at the NASA Langley Transonic Dynamics Tunnel. The objectives are to quantify key aerodynamic and structural characteristics that impact the occurrence of large wind-induced oscillations of a launch vehicle when exposed to ground winds prior to launch. Of particular interest is the dynamic response of a launch vehicle when a von Kármán vortex street forms in the wake of the vehicle resulting in quasiperiodic lift and drag forces. Vehicle response to these quasiperiodic forces can become quite large when the frequency of vortex shedding nears that of a lowly-damped structural mode thereby exciting a resonant response. Wind approaching the vehicle can be characterized by a varying speed with height and turbulence content. The combination of both the varying speed and turbulence content is referred to herein as the atmospheric boundary-layer. The importance of the atmospheric boundary-layer upon launch vehicle wind-induced oscillation response has long been questioned, and its effects are not well understood. Although there are several facilities around the world dedicated to replicating atmospheric boundary layers, the development of such a boundary layer in a wind tunnel capable of producing flight-representative Reynolds numbers for aeroelastically-scaled launch vehicle models has only recently been accomplished. The NASA Langley Transonic Dynamics Tunnel is capable of simulating flight-representative Reynolds numbers of launch vehicles on the pad and is uniquely capable of replicating many fluid-structure scaling parameters typical of aeroelastic tests. Recent test efforts successfully developed representative atmospheric boundary-layers for three launch sites in the Transonic Dynamics Tunnel, thereby allowing all known aerodynamic and fluid-structure coupling parameters to be simultaneously simulated for those sites. Dynamic aeroelastically-scaled models representative of typical large launch vehicles were constructed for testing. Aeroelastic scaling includes matching geometry, mode shapes, reduced frequencies, damping, running mass ratios, and running stiffness ratios. The models were tested in smooth uniform flow and then immersed in the atmospheric boundary-layer for comparison of these effects. Dynamic data were acquired measuring unsteady pressure, acceleration, and base bending moment. It was discovered that peak dynamic loads resulting from resonant wind-induced oscillation response are similar when acquired in either smooth uniform flow or an atmospheric boundary-layer. This indicates that resonant lock-in events are minimally impacted by representative turbulence and/or wind profile. Alternately, nonresonant wind-induced oscillation response events are stronger when acquired in an atmospheric boundary-layer. This indicates that a lowly-damped structural response will increase when exposed to an increased magnitude of random excitation, which is consistent with historical comparisons. Loads created by the resonant response events were substantially stronger than those from the nonresonant response events. Therefore, if testing is done to simply identify worst-case conditions and load magnitude, then smooth uniform flow is likely an adequate test technique. However, if nonresonant response loads are of primary interest, then atmospheric boundary-layer simulation is required.

Thomas G Ivanco↗

NASA NTRS1976

Mantle plumes - A boundary layer approach for Newtonian and non-Newtonian temperature-dependent rheologies

Stress is placed on the temperature dependence of both a linear Newtonian rheology and a nonlinear olivine rheology in accounting for narrow mantle flow structures. The boundary-layer theory developed incorporates an arbitrary temperature-dependent power-law rheology for the medium, in order to facilitate the study of mantle plume dynamics under real conditions. Thermal, kinematic, and dynamic structures of mantle plumes are modelled by a two-dimensional natural-convection boundary layer rising in a fluid with a temperature-dependent power-law relationship between shear stress and strain rate. An analytic similarity solution is arrived at for upwelling adjacent to a vertical isothermal stress-free plane. Newtonian creep as a deformation mechanism, thermal anomalies resulting from chemical heterogeneity, the behavior of plumes in non-Newtonian (olivine) mantles, and differences in the dynamics of wet and dry olivine are discussed.

Yuen, D. A.↗

NASA NTRS2018

Magnetotail Boundary Crossings at Lunar Distances: ARTEMIS Observations

We compare results from a preliminary analysis of two years of ARTEMIS magnetopause boundary crossings at lunar distances with available empirical models. We remove the effects of variable solar wind flow directions and aberration angles to study the magnetotail cross-section as a function of solar wind conditions. The average magnetopause distance from the central axis is 26 RE, but this distance ranges from 10 RE for high solar wind dynamic pressures and strong northward IMF orientations to 39 RE for low solar wind dynamic pressures and weak southward IMF orientations compared to the nominal solar wind conditions. The time-independent Howe and Binsack (1972) model describes the average location of the crossings very well. For high solar wind dynamic pressures, the Lu et al., (2011) model performs best, while for low pressures the Petrinec and Russell (1996) model gives the closest prediction. As predicted by theory and seen in past studies, the magnetotail cross-section is suggestive of prolate during intervals of strong IMF By, but oblate during intervals of strong IMF Bz. Any asymmetric variation of the tail boundary with respect to the sign of IMF By was not observed. The decreasing size of boundary with the increasing dynamic pressure was found when dynamic pressures are smaller than 2nPa. Although the scatter is larger, the tail size for pressures larger than 2nPa suggests a constant radius. The tail boundary size decreases as the strength of IMF Bz increases regardless of its polarity. However, it was also observed that an even stronger southward IMF Bz can cause larger magnetopause size in the presence of large dynamic pressures.

Magnetotail↗

NASA NTRS1987

A new method of boundary parameter estimation for a two-dimensional diffusion system under noisy observations

The purpose of this paper is to establish a method for identifying unknown parameters involved in the boundary state of a class of diffusion systems under noisy observations. A mathematical model of the system dynamics is given by a two-dimensional diffusion equation. Noisy observations are made by sensors allocated on the system boundary. Starting with the mathematical model mentioned above, an online parameter estimation algorithm is proposed within the framework of the maximum likelihood estimation. Existence of the optimal solution and related necessary conditions are discussed. By solving a local variation of the cost functional with respect to the perturbation of parameters, the estimation mechanism is proposed in a form of recursive computations. Finally, the feasibility of the estimator proposed here is demonstrated through results of digital simulation experiments.

Sunahara, Y.↗

NASA NTRS1988

Trajectory optimization and guidance law development for national aerospace plane applications

The problem of onboard trajectory optimization for an airbreathing, single-stage-to-orbit vehicle is examined. A simple model representative of the aerospace plane concept, including a dual-mode propulsion system composed of scramjet and rocket engines, is presented. Consideration is restricted to hypersonic flight within the atmosphere. An energy state approximation is used in a four-state model for flight of a point mass in a vertical plane. Trajectory constraints, including those of dynamic pressure and aerodynamic heating, are initially ignored. Singular perturbation methods are applied in solving the optimal control problem of minimum fuel climb. The resulting reduced solution for the energy state dynamics provides an optimal altitude profile dependent on energy level and control for rocket thrust. A boundary-layer analysis produces an approximate lift control solution in feedback form and accounts for altitude and flight path angle dynamics. The reduced solution optimal climb path is presented for the unconstrained case and the case for which a maximum dynamic pressure constraint is enforced.

Calise, A. J.↗

NASA NTRS1988

A method of boundary parameter estimation for a two-dimensional diffusion system under noisy observations

Sunahara, Y.↗

NASA NTRS1984

Research study of space plasma boundary processes

Representation of the Earth's bow shock and magnetopause and their geometrically determined macrostructure was investigated. Computer graphic depictions of the global distributions of bow shock structures and elementary animation of the dynamics of those distributions in the changing solar wind were developed. The shock-foreshock boundary and subcritical bow shocks as observed by ISEE 1 and 2 are discussed.

Greenstadt, E. W.↗

DOE OSTI2026

Latent Twins

Over the past decade, scientific machine learning has transformed the development of mathematical and computational frameworks for analyzing, modeling, and predicting complex systems. From inverse problems to numerical partial differential equations (PDEs), dynamical systems, and model reduction, these advances have pushed the boundaries of what can be simulated. Yet they have often progressed in parallel, with representation learning and algorithmic solution methods evolving largely as separate pipelines. With Latent Twins, we propose a unifying mathematical framework that creates a hidden surrogate in latent space for the underlying equations. Whereas digital twins mirror physical systems in the digital world, Latent Twins mirror mathematical systems in a learned latent space governed by operators. Through this lens, classical modeling, inversion, model reduction, and operator approximation all emerge as special cases of a single principle. We establish the fundamental approximation properties of Latent Twins for both ordinary differential equations (ODEs) and PDEs and demonstrate the framework across three representative settings: (i) canonical ODEs, capturing diverse dynamical regimes; (ii) a PDE benchmark using the shallow-water equations, contrasting Latent Twin simulations with deep operator network and forecasts with a four-dimensional variational method baseline; and (iii) a challenging real-data geopotential reanalysis dataset, reconstructing and forecasting from sparse, noisy observations. Latent Twins provide a compact, interpretable surrogate for solution operators that evaluate across arbitrary time gaps in a single-shot, while remaining compatible with scientific pipelines such as assimilation, control, and uncertainty quantification. Looking forward, this framework offers scalable, theory-grounded surrogates that bridge data-driven representation learning and classical scientific modeling across disciplines.

Latent Twins↗

NASA NTRSDate not supplied

Fluid-Structure Interaction Simulations of the ASPIRE SR01 Supersonic Parachute

High-fidelity computational fluid dynamics (CFD) simulations have so far only played exploratory and supporting roles in the study and qualification of parachutes for planetary entry. The last few years have seen the maturation of coupled computational methods that are capable of modeling the complex fluid-structure interactions between a parachute canopy and the supersonic flow in the wake of an entry vehicle in flight conditions. One of the primary goals of these methods is to predict the peak opening load experienced by the parachute during inflation. The Launch, Ascent, and Vehicle Aerodynamics (LAVA)team is developing efficient, high-fidelity numerical methods to perform such challenging fluid-structure interaction simulations. A loose coupling approach is used to advance the solutions of a Cartesian ghost cell immersed boundary method CFD solver and a finite element computational structural dynamics (CSD) solver in space and time. The coupled solver is employed to simulate the ASPIRE SR01 flight test, where a build-to-print version of the Mars Science Laboratory parachute was inflated in supersonic conditions in the upper terrestrial atmosphere. The simulations conducted in the current paper predict a peak opening load that is within 10% of that from the flight test. Grid convergence with respect to the volume and structural domains is demonstrated, and less than 1% variation in the peak opening load is predicted between all grid resolutions.

ARMD↗

DOE OSTI2023

Rectified Rotational Dynamics of Mobile Inclusions in Two-Dimensional Active Nematics

We investigate the dynamics of mobile inclusions embedded in 2D active nematics. The interplay between the inclusion shape, boundary-induced nematic order, and autonomous flows powers the inclusion motion. Disks and achiral gears exhibit unbiased rotational motion, but with distinct dynamics. In comparison, chiral gear-shaped inclusions exhibit long-term rectified rotation, which is correlated with dynamics and polarization of nearby +1/2 topological defects. Furthermore, the chirality of defect polarities and the active nematic texture around the inclusion correlate with the inclusion’s instantaneous rotation rate. Inclusions provide a promising tool for probing the rheological properties of active nematics and extracting ordered motion from their inherently chaotic motion.

36 MATERIALS SCIENCE↗

NASA NTRS2019

Full Facility Shock Frame Simulations of the Electric Arc Shock Tube

Radiative heating computations are performed for high speed lunar return experiments conducted in the Electric Arc Shock Tube (EAST) facility at NASA Ames Research Center. The nonequilibrium radiative transport equations are solved via NASA's in-house radiation code NEQAIR using flow field input from US3D flow solver. The post-shock flow properties for the 10 km/s Earth entry conditions are computed using the stagnation line of a blunt-body and a full facility CFD (Computational Fluid Dynamics) simulation of the EAST shock tube. The shocked gas in the blunt-body flow achieves a thermochemical equilibrium away from the shock front whereas EAST flow exhibits a nonequilibrium behavior due to strong viscous dissipation of the shock by boundary layer. The full-tube flow calculations capture the influence of the boundary layer on the shocked gas state and provide a realistic fluid dynamic input for the radiative predictions. The integrated radiance behind the shock is calculated in NEQAIR for wavelength regimes from Vacuum-UltraViolet (VUV) to InfraRed (IR), which are pertinent to the emission characteristics of high enthalpy shock waves in air. These radiance profiles are validated against corresponding EAST shots. The full-tube simulations successfully predict a sharp radiance peak at the shock front which gets smeared in the test data due to the spatial resolution in the measurements. The full facility based radiance behind the shock shows a slightly better match with the test data in the VUV and Red spectral regions, as compared to that from a blunt-body based predictions. The UV radiance is very similar for both geometries and under-predicts the test behavior. The IR test data matches better with the blunt-body based predictions where the full-tube simulations show a significant over-prediction.

Radiation↗

NASA NTRS1980

Mathematical modeling of moving boundary problems in thermal energy storage

The capability for predicting the performance of thermal energy storage (RES) subsystems and components using PCM's based on mathematical and physical models is developed. Mathematical models of the dynamic thermal behavior of (TES) subsystems using PCM's based on solutions of the moving boundary thermal conduction problem and on heat and mass transfer engineering correlations are also discussed.

Solomon, A. D.↗

DOE OSTI2021

Developing and testing capabilities for simulating cases with heterogeneous land/water surfaces in a novel atmospheric large eddy simulation code

Large eddy simulations (LES) are the primary computational tool used to simulate high Reynolds number three-dimensional turbulent flows. In the context of earth system sciences, particularly atmospheric science, LES are uniquely able to resolve the scales of atmospheric motion that are key for building process-level understanding of boundary layer turbulence, atmosphere-surface interaction, clouds, and cloud-aerosol-chemistry interaction, and are a core limited-area modeling capability. Increasing demands are being placed on LES code bases as growing high performance computing resources allow LES to address a wider range of scientific problems. In addition, LES are emerging as a source of high-quality machine learning training data. These demands necessitate an agile and extensible code base that allows the model to quickly adapt to emergent needs. However, LES have largely relied on legacy Fortran code bases that lack flexibility. A new, Python-based LES capability called Predicting INteractions of Aerosol and Clouds in Large Eddy Simulation (PINACLES) has been developed as part of the Department of Energy’s Earth System Model Development (ESMD) program area’s Enabling Aerosol-cloud interactions at Global convection-permitting scalES (EAGLES) project. PINACLES was developed from the ground up with a philosophy of maximizing scientific throughput, by attempting to optimize for both model throughput and software extensibility. The initial development of PINACLES delivered a state-of-the-art idealized LES capability solving the non-hydrostatic anelastic equations of motion with doubly periodic boundary conditions and idealized homogenous surface boundary conditions. Here we provide a final report on the outcomes of a fiscal year 2021 Seed Laboratory Directed Research Project that extended PINACLES in two key ways. First, PINACLES was coupled to a state-of-the-art land surface model enabling it to simulate spatially inhomogeneous land-atmosphere interactions that are known to control key atmospheric processes. Second, the dynamical core of PINACLES was modified to permit non-periodic boundary conditions. This model enhancement enables simulation of realistic cases with boundary conditions prescribed from atmospheric reanalysis and enables nested simulations conducted on a hierarchy of computational domains with increasing resolution. Together, these extensions to PINACLES make it a formidable modeling capability and expand its potential application to diverse components of DOE’s atmospheric science portfolio.

42 ENGINEERING↗

NASA NTRS2001

Geodynamo Modeling of Core-Mantle Interactions

Angular momentum exchange between the Earth's mantle and core influences the Earth's rotation on time scales of decades and longer, in particular in the length of day (LOD) which have been measured with progressively increasing accuracy for the last two centuries. There are four possible coupling mechanisms for transferring the axial angular momentum across the core-mantle boundary (CMB): viscous, magnetic, topography, and gravitational torques. Here we use our scalable, modularized, fully dynamic geodynamo model for the core to assess the importance of these torques. This numerical model, as an extension of the Kuang-Bloxham model that has successfully simulated the generation of the Earth's magnetic field, is used to obtain numerical results in various physical conditions in terms of specific parameterization consistent with the dynamical processes in the fluid outer core. The results show that depending on the electrical conductivity of the lower mantle and the amplitude of the boundary topography at CMB, both magnetic and topographic couplings can contribute significantly to the angular momentum exchange. This implies that the core-mantle interactions are far more complex than has been assumed and that there is unlikely a single dominant coupling mechanism for the observed decadal LOD variation.

Kuang, Wei-Jia↗

DOE OSTI2025

Long-lived zone-boundary magnons in an antiferromagnet

Antiferromagnetic (AFM) insulators exhibit many desirable features for spintronic applications such as fast dynamics in the THz range and robustness to fluctuating external fields. However, large damping typically associated with THz magnons presents a serious challenge for THz magnonic applications. Here, we report long-lived short-wavelength zone boundary magnons in the honeycomb AFM insulator CoTiO 3 , recently found to host topological magnons. We find that its zone-boundary THz magnons exhibit longer lifetimes than its zone-center magnons. This unusual momentum-dependent long magnon lifetime originates from several factors including the antiferromagnetic order, exchange anisotropy, a finite magnon gap, and magnon band dispersion. Our work suggests that magnon-magnon interaction may not be detrimental to magnon lifetimes and should be included in future searches for topological magnons.

42 ENGINEERING↗