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At least 73 records · Page 4

Role of grain boundary crystallography on void growth in FCC metals

The growth of an isolated spherical void at and near a grain boundary or a triple junction is studied by means of full-field crystal plasticity simulations with explicit representation of the void. To examine the fundamental aspects of void/grain boundary interactions in these cases, a three-dimensional large-strain elasto-viscoplastic fast-Fourier transform (LS-EVP-FFT) model with axisymmetric tensile periodic boundary conditions was developed. We employ this model to reveal the role of crystallography (grain orientations, grain boundary misorientation and inclination angle with respect to the largest component of the applied stress) and type of loading on void growth. It was found that grain orientation was the primary crystallographic feature governing void growth in strain-rate controlled simulations. For strains small enough to not significantly alter the local geometry, the overall growth of the void in bicrystal boundaries was not strongly affected by grain boundary inclination angle. The relative amount of void growth experienced within each grain in a bicrystal or tri-crystal was strongly dependent on the grain boundary inclination angle. We found a subset of orientations that exhibit faster void growth in bicrystal boundaries than inside the constituent single crystals. Last, we show that when placed primarily in one grain but near the grain boundary, void growth was similar to void growth when placed at the grain boundary. Furthermore, the growing void remained in the original grain and did not grow into the other grain, regardless of crystallographic character.

36 MATERIALS SCIENCE↗

On the mathematical conditions for the existence of periodic fluctuations in non-uniform media

The assumption that periodic excitations result in periodic responses for the case of waves propagating through nonuniform media is examined by investigating the periodic solutions of linear hyperbolic differential equations whose coefficients vary with position and whose solution must satisfy periodic boundary or source data. It is shown that the nature of the coefficients of undifferentiated terms of the differential system is crucial in determining whether the solution is periodic. Particular attention is paid to the propagation of infinitesimal pressure waves through the nonuniform steady flow of a lossless fluid.

Gunzburger, M. D.↗

Boundary-fitted coordinates for regions with highly curved boundaries and reentrant boundaries

A procedure was developed using the differential equation approach for generating boundary fitted coordinates for regions with highly curved boundaries as well as reentrant boundaries, such as those encountered in breaking surface waves. The resulting coordinates are nearly orthogonal and can provide adequate resolution even in the reentrant region. Consistent treatment of end boundaries and the use of a systematic initialization scheme and advanced implicit numerical solution techniques make the procedure highly efficient. The method developed for implicit enforcement of the periodicity boundary condition should be beneficial in the analysis of turbomachinery flow applications.

Ghia, U.↗

Influence of Spanwise Boundary Conditions on Slat Noise Simulations

The slat noise from the 30P/30N high-lift system is being investigated through computational fluid dynamics simulations with the OVERFLOW code in conjunction with a Ffowcs Williams-Hawkings acoustics solver. In the present study, two different spanwise grids are being used to investigate the effect of the spanwise extent and periodicity on the near-field unsteady structures and radiated noise. The baseline grid with periodic boundary conditions has a short span equal to 1/9th of the stowed chord, whereas the other, longer span grid adds stretched grids on both sides of the core, baseline grid to allow inviscid surface boundary conditions at both ends. The results indicate that the near-field mean statistics obtained using the two grids are similar to each other, as are the directivity and spectral shapes of the radiated noise. However, periodicity forces all acoustic waves with less than one wavelength across the span to be two-dimensional, without any variation in the span. The spanwise coherence of the acoustic waves is what is needed to make estimates of the noise that would be radiated from realistic span lengths. Simulations with periodic conditions need spans of at least six slat chords to allow spanwise variation in the low-frequencies associated with the peak of broadband slat noise. Even then, the full influence of the periodicity is unclear, so employing grids with a fine, central region and highly stretched meshes that go to slip walls may be a more efficient means of capturing the spanwise decorrelation of low-frequency acoustic phenomena.

Lockard, David P.↗

Bulk and boundary quantum phase transitions in a square Rydberg atom array

Motivated by recent experimental realizations of exotic phases of matter on programmable quantum simulators, we carry out a comprehensive theoretical study of quantum phase transitions in a Rydberg atom array on a square lattice, with both open and periodic boundary conditions. In the bulk, we identify several first-order and continuous phase transitions by performing large-scale quantum Monte Carlo simulations and develop an analytical understanding of the nature of these transitions using the framework of Landau-Ginzburg-Wilson theory. Remarkably, we find that under open boundary conditions, the boundary itself undergoes a second-order quantum phase transition, independent of the bulk. These results explain recent experimental observations and provide important insights into both the adiabatic state preparation of novel quantum phases and quantum optimization using Rydberg atom array platforms.

36 MATERIALS SCIENCE↗

Direct Numerical Simulations of Acoustic Disturbances in Various Rectangular Nozzle Configurations

We perform Direct Numerical Simulations (DNS) to study the acoustic freestream disturbances radiating from the turbulent boundary layers along the contoured nozzle walls of a hypersonic wind tunnel with a rectangular test section. To begin with, the effects of the spanwise end walls are suppressed by confining the spanwise computational domain to a finite segment of the overall nozzle cross section and by imposing periodic boundary conditions across that spanwise domain. Besides providing a building-block configuration to reveal par- tial effects of the enclosed acoustic environment within the wind tunnel, these computations serve as a stepping stone toward the goal of fully-3D computations including the nozzle end walls. Building upon the earlier simulations of Deegan et al. (2018), we show that the computed acoustic characteristics in the spanwise periodic simulations are insensitive to changes in the grid resolution parameters (e.g., x+ and z+). This is relative to the previous simulations that involved a coarser resolution in the streamwise and wall-normal directions, especially up- stream of the test section. Furthermore, we outline a comparison of the pressure fluctuations induced by the turbulent boundary layers over the contoured nozzle walls and several other calculations involving boundary layers over a single flat plate at nearly the same value of the edge Mach number. We also show the impact of having only one turbulent boundary layer instead of two within the computational setup. Various flow statistics, including the first and second moments of the unsteady flow field, are computed for the different flow configurations. Good comparisons of the statistics of the nozzle-wall boundary-layer turbulence and of the freestream acoustic disturbances between the simulations of coarser and finer grids confirms DNS procedure, but also the insensitivity of noise characteristics t section to the inflow turbulence generation technique.

Hildebrand, Nathaniel↗

Modelling the Centers of Galaxies

The key to studying central regions by means of nobody numerical experiments is to concentrate on the central few parsecs of a galaxy, replacing the remainder of the galaxy by a suitable boundary condition, rather after the manner in which stellar interiors can be studied without a detailed stellar atmosphere by replacing the atmosphere with a boundary condition. Replacements must be carefully designed because the long range gravitational force means that the core region is sensitive to mass outside that region and because particles can exchange between the outer galaxy and the core region. We use periodic boundary conditions, coupled with an iterative procedure to generate initial particle loads in isothermal equilibrium. Angular momentum conservation is ensured for problems including systematic rotation by a circular reflecting boundary and by integrating in a frame that rotates with the mean flow. Mass beyond the boundary contributes to the gravitational potential, but does not participate in the dynamics. A symplectic integration scheme has been developed for rotating coordinate systems. This combination works well, leading to robust configurations. Some preliminary results with this combination show that: (1) Rotating systems are extremely sensitive to non-axisymmetric external potentials, and (2) that a second core, orbiting near the main core (like the M31 second core system), shows extremely rapid orbital decay. The experimental setups will be discussed, along with preliminary results.

Smith, B. F.↗

Effect of the Reynolds Number on the Freestream Disturbance Environment in a Mach 6 Nozzle

To understand the impact of unit Reynolds number on the acoustic disturbance field inside a high-speed wind tunnel, we use Direct Numerical Simulations (DNS) to model the turbulent boundary layers along the walls of a quasi-two-dimensional nozzle configuration. Intended as a stepping stone to fully three-dimensional simulations of freestream noise inside the NASA 20-Inch Mach 6 Wind Tunnel, the present simulations are based on periodic boundary conditions across the spanwise width of the computational domain that corresponds to about one third of the actual tunnel width. These simulations are performed at four different unit Reynolds numbers, ranging from 3.56e6 to 14.0e6 per meter. The predominantly hydrodynamic fluctuations inside the boundary layer are shown to be nearly unaffected by the presence of freestream forcing associated with the impinging acoustic radiation from the opposite wall. Thus, the Reynolds number trends associated with boundary-layer quantities are consistent with previously published DNS of flat-plate boundary layers at similar Mach numbers and wall temperature ratios. The unsteady disturbance environment within the nozzle core region is found to be approximately spatially homogeneous and purely acoustic in nature. The numerical results are used to make comparisons with tunnel noise measurements by Chou et al. [1,2]. Unlike previous comparisons involving static-pressure fluctuations based on the DNS and pitot-pressure fluctuations measured in the wind tunnel, direct comparisons involving the fluctuations in the same physical quantity, namely, the streamwise mass flux, have been reported for the first time. The predicted decrease in the root-mean-square fluctuations in pressure and mass flux with an increasing unit Reynolds number is in agreement with the measurements in the NASA 20-Inch Mach 6 Wind Tunnel. Additional details of the acoustic radiation field are quantified and should be useful toward a digital synthesis of the tunnel disturbance environment that would enable realistic simulations of the natural transition process.

Turbulence↗

Effect of the Reynolds Number on the Freestream Disturbance Environment in a Mach 6 Nozzle

To understand the impact of unit Reynolds number on the acoustic disturbance field inside a high-speed wind tunnel, we use Direct Numerical Simulations (DNS) to model the turbulent boundary layers along the walls of a quasi-two-dimensional nozzle configuration. Intended as a stepping stone to fully three-dimensional simulations of freestream noise inside the NASA 20-Inch Mach 6 Wind Tunnel, the present simulations are based on periodic boundary conditions across the spanwise width of the computational domain that corresponds to about one third of the actual tunnel width. These simulations are performed at four different unit Reynolds numbers, ranging from 3.56e6 to 14.0e6 per meter. The predominantly hydrodynamic fluctuations inside the boundary layer are shown to be nearly unaffected by the presence of freestream forcing associated with the impinging acoustic radiation from the opposite wall. Thus, the Reynolds number trends associated with boundary-layer quantities are consistent with previously published DNS of flat-plate boundary layers at similar Mach numbers and wall temperature ratios. The unsteady disturbance environment within the nozzle core region is found to be approximately spatially homogeneous and purely acoustic in nature. The numerical results are used to make comparisons with tunnel noise measurements by Chou et al. [1,2]. Unlike previous comparisons involving static-pressure fluctuations based on the DNS and pitot-pressure fluctuations measured in the wind tunnel, direct comparisons involving the fluctuations in the same physical quantity, namely, the streamwise mass flux, have been reported for the first time. The predicted decrease in the root-mean-square fluctuations in pressure and mass flux with an increasing unit Reynolds number is in agreement with the measurements in the NASA 20-Inch Mach 6 Wind Tunnel. Additional details of the acoustic radiation field are quantified and should be useful toward a digital synthesis of the tunnel disturbance environment that would enable realistic simulations of the natural transition process.

Acoustics↗

Effects of spin-orbit coupling and very large supercells on the description of acceptors in CdTe

Predicting accurate shallow donor and acceptor levels in semiconductors has been quite challenging using periodic boundary conditions as implemented in current density functional theory codes. The reason is that the wave functions associated with the shallow centers are quite extended and are not fully contained in the supercell (typically with a few hundred atoms) so impurities in the periodically repeated image cells interact with each other. Errors of ~0.1 eV are expected, and these are of the same order of magnitude as the ionization energies themselves. In the case of acceptors in CdTe, this problem is exacerbated by the strong spin-orbit coupling that split the Te-related states at the top of the valence band, making the calculations at least 8 times more expensive. CdTe is an important solar-cell material with record high efficiency of 22%. One of the main limiting factors to increasing the efficiency towards the theoretical limit of ~30% is the often reported very low hole concentration. Pushing to the limit of computational capability by using very large supercells with spin-orbit coupling we report the results of hybrid functional calculations of group-V acceptors in CdTe. We show that extrapolation to the dilute limit leads to an interpretation of the experimental data that is qualitatively different from previous DFT and hybrid functional calculation reports. We find that the group-V impurities indeed behave as shallow acceptors and that the corresponding compensating AX-centers are unstable and do not limit p-type doping. We address the differences between our results and previous theoretical predictions and show that our calculated ionization energies predict hole concentrations that are in excellent agreement with recent temperature-dependent Hall measurements on high-quality single-crystal samples.

14 SOLAR ENERGY↗

Effective Boundary Treatment for the Biharmonic Dirichlet Problem

The biharmonic equation can be rewritten as a system of two Poisson equations. Multigrid solution of this system is expected to converge with the same amount of work as solving two Poisson equations, requiring less than 70 floating point operations (scalar multiply or addition) per fine grid point to reach a solution using an FMG algorithm. For periodic boundary conditions, this goal is attained by simple, straightforward application of multigrid. For Dirichlet boundary conditions, however, convergence is impeded by poor interaction with the boundaries. Attempts to overcome the slowness without specifically addressing the boundaries have resulted in multigrid algorithms not attaining the Poisson convergence rate. We present three methods of boundary treatment with which full multigrid efficiency can be obtained. All implement an approach described by Brandt, concentrating some additional effort near the boundary. The first approach simply adds a number of relaxation sweeps over points close to the boundary. The second uses joint relaxation on near-boundary points. The third method takes something from each of the first two methods, resulting in a solver more suitable for highly parallel applications.

Brandt, A.↗

Progress Toward Evaluating Roughness-Resolved Aerothermodynamic Simulations for the Mars Sample Return Earth Entry System

This work pursues the efficient Navier-Stokes simulation, using NASA’s standard LAURA and DPLR simulation tools, of the flowfield and convective heating resulting from the patterned-roughness surface of the Mars Sample Return (MSR) Earth Entry System (EES). This type of simulation has been infeasible for past NASA missions. However, for EES, the combination of a patterned roughness heatshield approximated with a sinusoidal pattern, the zero degrees angle of attack nominal flow, and the supersonic boundary layer edge Mach number, all combine to make these roughness resolved grid simulations feasible. The patterned roughness and zero degrees angle of attack nominal flow allow the simulation domain to be reduced to a thin axial flowfield slice that captures a minimum of single period of the roughness pattern. With a periodic boundary condition applied along the boundaries of this slice, simulation on the reduced domain is identical to the full domain but with significant cost saving. The supersonic boundary layer edge Mach number prevents the upstream influence, which allows the smooth stagnation region to be frozen. This freezing of the stagnation region flow is required because of the numerical instability resulting from the tight spacing of the grid in the axial direction as the stagnation point is approached. Applying the developed analysis approach to a peak heating EES case results in a roughness augmentation factor for the convective heating of 1.32, which agrees well with correlations that predict values between 1.30 and 1.37. Analysis approach developed in this work provides the framework for future studies of turbulence modeling impacts and the influence of an ablating surface.

Earth Entry System↗

Entropy Stable Method for the Euler Equations Revisited: Central Differencing via Entropy Splitting and SBP

The two decades old high order central differencing via entropy splitting and summation-by-parts (SBP) difference boundary closure of Olsson & Oliger, Gerritsen & Olsson, and Yee et al. (15, 7, 37) is revisited. The objective of this paper is to prove for the first time that the entropy split scheme is an entropy stable method for central differencing with SBP operators for both periodic and non-periodic boundary conditions for nonlinear Euler equations. Standard high order spatial central differencing as well as high order central spatial DRP (dispersion relation preserving) spatial differencing is part of the entropy stable methodology framework. The proof is to replace the spatial derivatives by summation-by-parts (SBP) difference operators in the entropy split form of the equations using the physical entropy of the Euler equations. The numerical boundary closure follows directly from the SBP operator. No additional numerical boundary procedure is required. In contrast, Tadmor-type entropy conserving schemes (31) using mathematical entropies and more recently in (35], do not naturally come with a numerical boundary closure and a generalized SBP operator has to be developed (18). Long time integration of 2D and 3D test cases is included to show the comparison of this efficient entropy stable method with the Tadmor-type of entropy conservative methods. Studies also include the comparison among the three skew-symmetric splittings on their nonlinear stability and accuracy performance without added numerical dissipations for smooth flows. These are, namely, entropy splitting, Ducros et al. splitting and the Kennedy & Grubber splitting.

Sjogreen, Bjorn↗

Consistent boundary conditions for Reduced Navier-Stokes (RNS) scheme applied to 3-dimensional internal viscous flows

A consistent and efficient set of boundary conditions is developed for the multi-sweep space-marching pressure-elliptic Reduced Navier-Stokes (RNS) scheme as applied for 3-D internal viscous flow problems. No-slip boundary conditions are directly imposed on the solid walls. There is no iteration procedure required in the cross plane to ensure mass conservation across each marching plane. The finite difference equations forming the coefficient matrix are ordered such that the surface normal velocity is specified on all the solid walls; unlike external flows, a pressure boundary condition in the cross plane is not required. Since continuity is directly satisfied at all points in the flow domain, the first order momentum equations can be solved directly for the pressure without the need for a Poisson pressure correction equation. The procedure developed herein can also be applied with periodic boundary conditions. The analysis is given for general compressible flows. Incompressible flow solutions are obtained, for straight and curved ducts of square cross section, to validate the procedure. These solutions are used to demonstrate the applicability of the RNS scheme, with the improved boundary conditions for internal flows with strong interaction, as would be encountered in ducts and turbomachinery geometries.

Reddy, D. R.↗

Waves in Radial Gravity Using Magnetic Fluid

Terrestrial laboratory experiments studying various fluid dynamical processes are constrained, by being in an Earth laboratory, to have a gravitational body force which is uniform and unidirectional. Therefore fluid free-surfaces are horizontal and flat. Such free surfaces must have a vertical solid boundary to keep the fluid from spreading horizontally along a gravitational potential surface. In atmospheric, oceanic, or stellar fluid flows that have a horizontal scale of about one-tenth the body radius or larger, sphericity is important in the dynamics. Further, fluids in spherical geometry can cover an entire domain without any sidewall effects, i.e. have truly periodic boundary conditions. We describe spherical body-force laboratory experiments using ferrofluid. Ferrofluids are dilute suspensions of magnetic dipoles, for example magnetite particles of order 10 nm diameter, suspended in a carrier fluid. Ferrofluids are subject to an additional body force in the presence of an applied magnetic field gradient. We use this body force to conduct laboratory experiments in spherical geometry. The present study is a laboratory technique improvement. The apparatus is cylindrically axisymmetric. A cylindrical ceramic magnet is embedded in a smooth, solid, spherical PVC ball. The geopotential field and its gradient, the body force, were made nearly spherical by careful choice of magnet height-to-diameter ratio and magnet size relative to the PVC ball size. Terrestrial gravity is eliminated from the dynamics by immersing the "planet" and its ferrofluid "ocean" in an immiscible silicone oil/freon mixture of the same density. Thus the earth gravity is removed from the dynamics of the ferrofluid/oil interface and the only dynamically active force there is the radial magnetic gravity. The entire apparatus can rotate, and waves are forced on the ferrofluid surface by exterior magnets. The biggest improvement in technique is in the wave visualization. Fluorescing dye is added to the oil/freon mixture and an argon ion laser generates a horizontal light that can be scanned vertically. Viewed from above, the experiment is a black circle with wave deformations surrounded by a light background. A contour of the image intensity at any light sheet position gives the surface of the ferrofluid "ocean" at that "latitude". Radial displacements of the waves as a function of longitude are obtained by subtracting the contour line positions from a no-motion contour at that laser sheet latitude. The experiments are run by traversing the forcing magnet with the laser sheet height fixed and images are frame grabbed to obtain a time-series at one latitude. The experiment is then re-run with another laser-sheet height to generate a full picture of the three-dimensional wave structure in the upper hemisphere of the ball as a function of time. We concentrate here on results of laboratory studies of waves that are important in Earth's atmosphere and especially the ocean. To get oceanic scaling in the laboratory, the experiment must rotate rapidly (4-second rotation period) so that the wave speed is slow compared to the planetary rotation speed as in the ocean. In the Pacific Ocean, eastward propagating Kelvin waves eventually run into the South American coast. Theory predicts that some of the wave energy should scatter into coastal-trapped Kelvin waves that propagate north and south along the coast. Some of this coastal wave energy might then scatter into mid-latitude Rossby waves that propagate back westward. Satellite observations of the Pacific Ocean sea-surface temperature and height seem to show signatures of westward propagating mid-latitude Rossby waves, 5 to 10 years after the 1982-83 El Nino. The observational data is difficult to interpret unambiguously owing to the large range of motions that fill the ocean at shorter timescales. This series of reflections giving eastward, north- ward, and then westward traveling waves is observed cleanly in the laboratory experiments, confirming the theoretical expectations.

Ohlsen, D. R.↗

A powerful local shear instability in weakly magnetized disks. III - Long-term evolution in a shearing sheet. IV - Nonaxisymmetric perturbations

The nonlinear evolution of the recently identified accretion disk magnetic shear instability is investigated through a series of numerical simulations. Finite-difference computations of the equations of compressible MHD are carried out on an axisymmetric shearing sheet system with periodic boundary conditions designed to approximate a local region within an accretion disk. Initial field configurations that include some net vertical component evolve into a nonlinear, exponentially growing solution with large poloidal velocities and magnetic fields with energies comparable to the thermal energy density. The stability of a purely azimuthal field configuration is examined, and it is found that nonaxisymmetric instability is present, but with a growth time measured in tens of orbital periods. In general, the most rapid growth occurs for very small radial and azimuthal wavenumbers, leading to coherent magnetic field structure in planes parallel to the disk. It is suggested that this instability is a key ingredient for the generation of magnetic fields in disks.

Hawley, John F.↗

ELSI — An open infrastructure for electronic structure solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. As a result, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.

97 MATHEMATICS AND COMPUTING↗

An LES Survey of Cold-Air Outbreaks Spanning ACTIVATE and COMBLE

Two recent field campaigns offer unique new opportunities to survey coupled aerosol and cloud processes operating within cold-air outbreaks (CAOs). NASA's 2019-2023 Aerosol Cloud meTeorology Interactions oVer the western Atlantic Experiment (ACTIVATE) project provided airborne in situ and remote sensing observations in multiple CAOs off the central US Eastern Seaboard. Contemporaneously, DOE's 2019-2020 Cold-air Outbreaks in the Marine Boundary Layer Experiment (COMBLE) provided continuous ground-based in situ and remote sensing measurements during hundreds of hours of CAO conditions at two sites flanking the Norwegian Sea. Here we highlight lessons learned from contrasting sets of aerosol-aware Lagrangian large-eddy simulation case studies derived from each campaign, as well as outstanding uncertainties. Cases simulated include all of the most extensively sampled CAO flights during ACTIVATE, and a wide range of CAO strengths and mesoscale structures during COMBLE. Each case study is also suitable for simulation with large-scale models in single-column model mode or with a limited-domain approach using periodic boundary conditions. We seek to address the central question: what microphysical process pathways control the Lagrangian evolution of surface and top-of-atmosphere radiative fluxes under ACTIVATE and COMBLE conditions? Many science team members, co-investigators, and collaborators will be gratefully acknowledged in association with their contributions to making this work possible.

cold-air outbreaks↗