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At least 415 records · Page 23

Measuring the Burgers vector of dislocations with dark-field X-ray microscopy

The subsurface dynamics of dislocations are essential to many properties of bulk crystalline materials. However, it is challenging to characterize a bulk crystal by conventional transmission electron microscopy (TEM) due to the limited penetration depth of electrons. A novel X-ray imaging technique – dark-field X-ray microscopy (DFXM) – was developed to image hierarchical dislocation structures in bulk crystals. While today's DFXM can effectively map the line structures of dislocations, it is still challenging to quantify the Burgers vectors, the key characterization governing the dislocation behaviors. Here, we extend the 'invisibility criterion' formalism from the TEM theory to the geometrical-optics model of DFXM and demonstrate the consistency between DFXM and dark-field TEM using multi-diffraction-peak imaging for a single edge dislocation. Due to the practical difficulty of multi-peak DFXM experiments, we further study how the Burgers vector effect is encoded for a single-peak DFXM experiment. Using the geometrical-optics DFXM simulation, we explore the asymmetry of rocking tilt scans at different rolling tilts and develop a new method to characterize the Burgers vector. The conclusions of this study advance our understanding of the use of DFXM in characterizing individual dislocations, enabling the connection from bulk DFXM imaging to dislocation mechanics.

36 MATERIALS SCIENCE↗

Computer simulation of plasma electron collection by PIX-II

A wake model was defined for the NASCAP/LEO finite element model for the plasma interaction experiment (PIX-II) launched to study the interaction between high-voltage large solar arrays with the space plasma environment. The cell surface model considers the individual cells, distances between interconnects, and the fraction of surface covered by interconnects. Account is taken of the electrostatic potential around the spacecraft, which travels at 7500 mps, over five times the speed of thermal ions. Ram ions are produced ahead of the array and the wake ion density is described with a geometric shadowing model. The model correctly predicted the currents in high and low bias voltages when compared to orbital data. The panel snapover, however, was projected to occur at 100 V and instead occurred at 300 V, which indicates that the snapover state is bistable. Finally, a low potential was both predicted and measured in the wake.

Mandell, M. J.↗

Using geometric simulation software ‘GASP’ to model conformational flexibility in a family of zinc metal–organic frameworks

Here, a new tripodal tricarboxylic acid ligand, 4,4'-(4'-(4'-carboxy-[1,1'-biphenyl]-4-yl)-[2,2':6',2''-terpyridine]-5,5''-diyl)-dibenzoic acid (H 3 cbt ), was synthesised using a three-step convergent strategy. Subsequent reactions with zinc( II ) nitrate hexahydrate yielded three metal–organic frameworks (MOFs). The three MOFs, [Zn(H cbt )]·4DMF ( 1 ), [Zn(H cbt )]·4DMSO·1.5H 2 O·DMF ( 2 ), and [Zn(H cbt )]·2DMF·3H 2 O ( 3 ), each adopt flexible interdigitated 2D net topologies. Framework 1 has DMF-filled channels that retain porosity upon desolvation, with a measured BET surface area of 248 m 2 g -1 . Framework 2 possesses larger DMSO-containing channels that collapse upon desolvation, resulting in near-equivalent porosity values to framework 1 . In silico calculations and topological considerations determined using the geometric simulation software GASP dictate that framework 2 can feasibly alter conformation to approximate 1 , but cannot perfectly replicate the interdigitated motif. Framework 3 formed when wet solvents were used to synthesise 1 . Interestingly, the interdigitated structure of 3 contains a unique carboxylate binding mode that precludes its subsequent adoption by either 1 or 2 upon their exposure to water. This diverse array of structural considerations recommends this MOF family for modelling using GASP. Interrogating frameworks 1–3 using this software provided insights that justified experimentally observed conformational trends, as well as barriers to interconversion between members of this MOF family. In a broader sense, this work demonstrates the wider applicability of GASP software to modelling structural changes within flexible MOF materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Numerical simulation of cosmogenic nuclide production in lunar rocks

The production rates of cosmogenic nuclides depend on the primary cosmic-ray particles, the irradiated-body's bulk composition, size, and shape, and the sample's composition and shielding depth. Although much work has been done on some of these dependencies, more detailed studies still need to be done on others. This work describes the influence of irradiation geometry on nuclide production in lunar rocks. In most cases, computer simulations of cosmogenic nuclide production were restricted to spherical objects irradiated with a 4 pi isotropic flux (meteoroids) or in lunar core samples irradiated by a 2 pi flux incident on semi-infinite layers or cylinders of huge sizes. Many lunar samples are rocks found on top of the lunar surface. For these rocks, neither of the above-mentioned models correspond to the real conditions. We present results of our simulations of cosmogenic nuclide production in models simulating the irradiation of rocks sitting on top of the lunar surface. The Galactic Cosmic Rays (GCR) production profiles in lunar rocks were calculated using the Los Alamos 3-D Monte Carlo LAHET Code System (LCS). The irradiated object was modeled as the union of a sphere with the radius of the Moon and a small hemisphere with radii varying from 10 to 100 g/sq cm simulating the lunar rock. These calculations for the production of cosmogenic nuclides in lunar rocks by GCR particle show that there are important differences between the results obtained by commonly used geometric irradiation models and the lunar-rock models presented. The steeper GCR production profiles for a rock could help to explain the poor agreement for Be-10 in rock 68815, where slab models give GCR profiles flatter than the observed profiles.

Reedy, R. C.↗

Influence of Numerical Modeling Approaches on Damped Behavior of Flexible Beams: Preprint

Composites structures are widely used in aerospace and wind energy applications for their excellent stiffness and strength-to-weight properties. In these structures, structural damping is critical to predict vibration amplitudes, performance, and reliability. Structural damping is of particular interest for slender wings, rotorcraft blades, and wind turbine blades that can exhibit complex vibration phenomena and are frequently modeled with geometrically exact beam theory (GEBT). Standard approaches of stiffness proportional or modal damping merely assign user defined values and cannot predict damping behavior. This work compares stiffness proportional damping to two more advanced damping approaches: modal strain energy and Prony series. The modal strain energy approach uses a sectional analysis tool to calculate the beam stiffness and postprocess internal stresses from GEBT simulations. The internal stresses are then used to calculate modal damping factors. The Prony series is implemented within GEBT to directly model viscoelastic behavior of the composites. These approaches are compared by modeling the evolution of the damping factors of a realistic flexible wind turbine blade with varying rotational speed. Discrepancies between the approaches suggest areas for future modeling development, but differences in nonlinear damping values are less than current uncertainties about the magnitude of structural damping.

17 WIND ENERGY↗

Development of a Space Radiation Monte-Carlo Computer Simulation Based on the FLUKE and Root Codes

The radiation environment in space is a complex problem to model. Trying to extrapolate the projections of that environment into all areas of the internal spacecraft geometry is even more daunting. With the support of our CERN colleagues, our research group in Houston is embarking on a project to develop a radiation transport tool that is tailored to the problem of taking the external radiation flux incident on any particular spacecraft and simulating the evolution of that flux through a geometrically accurate model of the spacecraft material. The output will be a prediction of the detailed nature of the resulting internal radiation environment within the spacecraft as well as its secondary albedo. Beyond doing the physics transport of the incident flux, the software tool we are developing will provide a self-contained stand-alone object-oriented analysis and visualization infrastructure. It will also include a graphical user interface and a set of input tools to facilitate the simulation of space missions in terms of nominal radiation models and mission trajectory profiles. The goal of this project is to produce a code that is considerably more accurate and user-friendly than existing Monte-Carlo-based tools for the evaluation of the space radiation environment. Furthermore, the code will be an essential complement to the currently existing analytic codes in the BRYNTRN/HZETRN family for the evaluation of radiation shielding. The code will be directly applicable to the simulation of environments in low earth orbit, on the lunar surface, on planetary surfaces (including the Earth) and in the interplanetary medium such as on a transit to Mars (and even in the interstellar medium). The software will include modules whose underlying physics base can continue to be enhanced and updated for physics content, as future data become available beyond the timeframe of the initial development now foreseen. This future maintenance will be available from the authors of FLUKA as part of their continuing efforts to support the users of the FLUKA code within the particle physics community. In keeping with the spirit of developing an evolving physics code, we are planning as part of this project, to participate in the efforts to validate the core FLUKA physics in ground-based accelerator test runs. The emphasis of these test runs will be the physics of greatest interest in the simulation of the space radiation environment. Such a tool will be of great value to planners, designers and operators of future space missions, as well as for the design of the vehicles and habitats to be used on such missions. It will also be of aid to future experiments of various kinds that may be affected at some level by the ambient radiation environment, or in the analysis of hybrid experiment designs that have been discussed for space-based astronomy and astrophysics. The tool will be of value to the Life Sciences personnel involved in the prediction and measurement of radiation doses experienced by the crewmembers on such missions. In addition, the tool will be of great use to the planners of experiments to measure and evaluate the space radiation environment itself. It can likewise be useful in the analysis of safe havens, hazard migration plans, and NASA's call for new research in composites and to NASA engineers modeling the radiation exposure of electronic circuits. This code will provide an important complimentary check on the predictions of analytic codes such as BRYNTRN/HZETRN that are presently used for many similar applications, and which have shortcomings that are more easily overcome with Monte Carlo type simulations. Finally, it is acknowledged that there are similar efforts based around the use of the GEANT4 Monte-Carlo transport code currently under development at CERN. It is our intention to make our software modular and sufficiently flexible to allow the parallel use of either FLUKA or GEANT4 as the physics transport engine.

Pinsky, L. S.↗

SMP: A solid modeling program version 2.0

The Solid Modeling Program (SMP) provides the capability to model complex solid objects through the composition of primitive geometric entities. In addition to the construction of solid models, SMP has extensive facilities for model editing, display, and analysis. The geometric model produced by the software system can be output in a format compatible with existing analysis programs such as PATRAN-G. The present version of the SMP software supports six primitives: boxes, cones, spheres, paraboloids, tori, and trusses. The details for creating each of the major primitive types is presented. The analysis capabilities of SMP, including interfaces to existing analysis programs, are discussed.

Randall, D. P.↗

Sensitivity of the normalized difference vegetation index to subpixel canopy cover, soil albedo, and pixel scale

An analytical framework is provided for examining the physically based behavior of the normalized difference vegetation index (NDVI) in terms of the variability in bulk subpixel landscape components and with respect to variations in pixel scales, within the context of the stochastic-geometric canopy reflectance model. Analysis focuses on regional scale variability in horizontal plant density and soil background reflectance distribution. Modeling is generalized to different plant geometries and solar angles through the use of the nondimensional solar-geometric similarity parameter. Results demonstrate that, for Poisson-distributed plants and for one deterministic distribution, NDVI increases with increasing subpixel fractional canopy amount, decreasing soil background reflectance, and increasing shadows, at least within the limitations of the geometric reflectance model. The NDVI of a pecan orchard and a juniper landscape is presented and discussed.

Jasinski, Michael F.↗

Airflow Model Testing to Determine the Distribution of Hot Gas Flow and O/F Ratio Across the Space Shuttle Main Engine Main Injector Assembly

Engine 0209, the certification engine for the new Phase 2+ Hot Gas Manifold (HGM), showed severe deterioration of the Main Combustion Chamber (MCC) liner during hot fire tests. One theory on the cause of the damage held that uneven local distribution of the fuel rich hot gas flow through the main injector assembly was producing regions of high oxidizer/fuel (O/F) ratio near the wall of the MCC liner. Airflow testing was proposed to measure the local hot gas flow rates through individual injector elements. The airflow tests were conducted using full scale, geometrically correct models of both the current Phase 2 and the new Phase 2+ HGMs. Different main injector flow shield configurations were tested for each HGM to ascertain their effect on the pressure levels and distribution of hot gas flow. Instrumentation located on the primary faceplate of the main injector measured hot gas flow through selected injector elements. These data were combined with information from the current space shuttle main engine (SSME) power balances to produce maps of pressure, hot gas flow rate, and O/F ratio near the main injector primary plate. The O/F distributions were compared for the different injector and HGM configurations.

Mahorter, L.↗

Models of Plumes: Their Flow, Their Geometric Spreading, and Their Mixing with Interplume Flow

There are two types of plume flow models: (1) 1D models using ad hoc spreading functions, f(r); (2) MagnetoHydroDynamics (MHD) models. 1D models can be multifluid, time dependent, and incorporate very general descriptions of the energetics. They confirm empirical results that plume flow is slow relative to requirements for high speed wind. But, no published 1 D model incorporates the rapid local spreading at the base (fl(r)) which has an important effect on mass flux. The one published MHD model is isothermal, but confirms that if b=8*pi*p/absolute value(B)2<<l then the field is nearly potential below -70,000 km. Building on the MHD result, we apply a two scale approximation to calculate fl(r). We also compute the global spreading (fg(r)) out to 5.0 RSUN imposed by coronal hole geometry. Global MHD models provide a potent method of calculating fg(r). Unambiguous plume signatures have not yet been found in the solar wind. This is probably due to strong mixing of plume and interplume flows near the Sun. We describe a physical source for strong mixing due to the observed flows being unstable to shear instabilities that lead to rapid disruption.

Suess, Steven T.↗

A3I visibility modeling project

The Army-NASA Aircrew Aircraft Integration program is supporting a joint project to build a visibility computer-aided design (CAD) tool. CAD has become an essential tool in modern engineering applications. CAD tools are used to create engineering drawings and to evaluate potential designs before they are physically realized. The visibility CAD tool will provide the design engineer with a tool to aid in the location and specification of windows, displays, and control in crewstations. In an aircraft cockpit the location of instruments and the emissive and reflective characteristics of the surfaces must be determined to assure adequate aircrew performance. The visibility CAD tool will allow the designer to ask and answer many of these questions in the context of a three-dimensional graphical representation of the cockpit. The graphic representation of the cockpit is a geometrically valid model of the cockpit design. A graphic model of a pilot, called the pilot manikin, can be placed naturalistically in the cockpit model. The visibility tool has the capability of mapping the cockpit surfaces and other objects modeled in this graphic design space onto the simulated pilot's retinas for a given visual fixation.

Larimer, James↗

Navier-Stokes simulations of unsteady transonic flow phenomena

Numerical simulations of two classes of unsteady flows are obtained via the Navier-Stokes equations: a blast-wave/target interaction problem class and a transonic cavity flow problem class. The method developed for the viscous blast-wave/target interaction problem assumes a laminar, perfect gas implemented in a structured finite-volume framework. The approximately factored implicit scheme uses Newton subiterations to obtain the spatially and temporally second-order accurate time history of the blast-waves with stationary targets. The inviscid flux is evaluated using either of two upwind techniques, while the full viscous terms are computed by central differencing. Comparisons of unsteady numerical, analytical, and experimental results are made in two- and three-dimensions for Couette flows, a starting shock-tunnel, and a shock-tube blockage study. The results show accurate wave speed resolution and nonoscillatory discontinuity capturing of the predominantly inviscid flows. Viscous effects were increasingly significant at large post-interaction times. While the blast-wave/target interaction problem benefits from high-resolution methods applied to the Euler terms, the transonic cavity flow problem requires the use of an efficient scheme implemented in a geometrically flexible overset mesh environment. Hence, the Reynolds averaged Navier-Stokes equations implemented in a diagonal form are applied to the cavity flow class of problems. Comparisons between numerical and experimental results are made in two-dimensions for free shear layers and both rectangular and quieted cavities, and in three-dimensions for Stratospheric Observatory For Infrared Astronomy (SOFIA) geometries. The acoustic behavior of the rectangular and three-dimensional cavity flows compare well with experiment in terms of frequency, magnitude, and quieting trends. However, there is a more rapid decrease in computed acoustic energy with frequency than observed experimentally owing to numerical dissipation. In addition, optical phase distortion due to the time-varying density field is modelled using geometrical constructs. The computed optical distortion trends compare with the experimentally inferred result, but underpredicts the fluctuating phase difference magnitude.

Atwood, C. A.↗

Visualization techniques for the gyrokinetic tokamak simulation code

Gyrokinetic simulations of plasma microturbulence in tokamaks are challenging to visualize because the compute grid follows the magnetic field lines that spiral around the torus. We have overcome this challenge by developing three new approaches that improve visualization of gyrokinetics. Our techniques work directly with the topology of magnetic flux surfaces where the simulation stores variables in concentric rings on poloidal planes (vertical cross sections of the torus). Our visualization preview step triangulates each consecutive pair of rings to display the data on a poloidal plane. The second visualization technique follows spiral field lines around the torus and constructs polygons to visualize a flux surface. Third, the poloidal triangles are connected between planes to form prisms that compose a 3-D model of the entire torus. The visualization workflow produces detailed geometry that matches the high resolution, irregular compute grid for every time step. The surface and solid models are displayed in scientific visualization programs to effectively explore and communicate the results, including fluctuation of electron density, ion temperature, and electrostatic potential. Highly detailed renderings verify plasma behavior along magnetic field lines over time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Axisymmetric Two-Dimensional Computation of Magnetic Field Dragging in Accretion Disks

In this paper we model a geometrically thin accretion disk interacting with an externally imposed, uniform, vertical magnetic field. The accretion flow in the disk drags and distorts field lines, amplifying the magnetic field in the process. Inside the disk the radial component of the field is sheared into a toroidal component. The aim of this work is to establish the character of the resultant magnetic field and its dependence on the disk's parameters. We concentrate on alpha-disks driven by turbulent viscosity. Axisymmetric, two-dimensional solutions are obtained without taking into account the back-reaction of the magnetic field on the structure of the disk. The character of the magnetic field depends strongly on the magnitude of the magnetic Prandtl number, P . We present two illustrative examples of viscous disks: a so-called 'standard' steady state model of a disk around a compact star (e.g., cataclysmic variable), and a steady state model of a proto-planetary disk. In both cases, P = 1, P = 10(sup -1), and P = 10(sup -2) scenarios are calculated. Significant bending and magnification of the magnetic field is possible only for disks characterized by P of the order of 10(sup -2). In such a case, the field lines are bent sufficiently to allow the development of a centrifugally driven wind. Inside the disk the field is dominated by its toroidal component. We also investigate the dragging of the magnetic field by a nonviscous protoplanetary disk described by a phenomenological model. This scenario leads to large distortion and magnification of the magnetic field.

Reyes-Ruiz, Mauricio↗

Geometric secret sharing in a model of Hawking radiation

We consider a black hole in three dimensional AdS space entangled with an auxiliary radiation system. We model the microstates of the black hole in terms of a field theory living on an end of the world brane behind the horizon, and allow this field theory to itself have a holographic dual geometry. This geometry is also a black hole since entanglement of the microstates with the radiation leaves them in a mixed state. This “inception black hole” can be purified by entanglement through a wormhole with an auxiliary system which is naturally identified with the external radiation, giving a realization of the ER=EPR scenario. In this context, we propose an extension of the Ryu-Takayanagi (RT) formula, in which extremal surfaces computing entanglement entropy are allowed to pass through the brane into its dual geometry. This new rule reproduces the Page curve for evaporating black holes, consistently with the recently proposed “island formula”. We then separate the radiation system into pieces. Our extended RT rule shows that the entanglement wedge of the union of radiation subsystems covers the black hole interior at late times, but the union of entanglement wedges of the subsystems may not. This result points to a secret sharing scheme in Hawking radiation wherein reconstruction of certain regions in the interior is impossible with any subsystem of the radiation, but possible with all of it.

79 ASTRONOMY AND ASTROPHYSICS↗

Molecular structure models of amorphous bismuth and cerium carboxylate catalyst precursors

As our societal need for materials and energy has grown, so has our need for catalyst processes in hydrogen production. A major function in these applications, for both homogenous and heterogeneous catalysis processes, is the synthesis of an active metal catalyst. It must first be soluble to control the physical properties of the metal being used. Recent work in metal precursors has begun to turn toward these metal carboxylate types of material. Here, structural models are proposed for bismuth 2-ethylhexanoate and 2,2-dimethyloctanoate and cerium 2-ethylhexanoate. The bismuth compounds have been characterized at different ratios of bismuth to carboxylate as solutions of the free acids. Their structures are most consistent with a Bi 4 (RCO 2 ) 12 motif where the Bi ions are arranged in a flattened tetrahedron with Bi – Bi distances of about 4.3 Å. There is evidence for Bi – O – Bi linkages at low free acid concentrations. The cerium compound is most consistent with a linear tetracerium molecule where the Ce – Ce distances repeat at about 4.3 Å out to 16.4 Å. The models were generated by analogy with known crystal structures and compared to high-energy x-ray scattering data. To further evaluate the models, DFT calculations were made, and the equilibrium geometries were compared. The vibrational spectra calculated from those geometries are presented and compared to the experimental results. Magnetization vs. temperature data was collected on the cerium compound, and its behavior was consistent with the proposed model. A geometrical approach to determining the dimensionality and relative positions of the metal ions in these structures is presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Implications of Local Cathode Structure in Solid-State Batteries

Solid-state batteries (SSBs) are promising candidates for energy storage systems—specifically for automotive applications—owing to their higher energy density and supreme safety. SSBs currently must improve area-specific cathode loadings as well as the electro-chemo-mechanical stability at high voltages. Composite cathodes in SSBs are comprised of active material, ion and electronic conductors, binders, and electronic conducting materials. In addition to experimental limitations with engineering thick cathode architectures, low utilization and chemomechanical degradation of the cathodes limit the performance of composite cathodes. Composite cathodes must optimize several parameters simultaneously to achieve high performances that include loading, electrochemically active surface area, mechanical resilience, and porosity. This chapter summarizes the current state-of-the-art applications with regard to composite cathodes for SSBs and provides insights into cathode architectures using geometric packing models. Tailoring ion and electron transport pathways within the electrode while mitigating operational stresses is crucial for achieving energy-dense cathode structres for SSBs.

Dixit, Marm↗

DONUT: physics-aware machine learning for real-time X-ray nanodiffraction analysis

Coherent X-ray scattering techniques are critical for investigating the fundamental structural properties of materials at the nanoscale. While advancements have made these experiments more accessible, real-time analysis remains a significant bottleneck, often hindered by artifacts and computational demands. In scanning X-ray nanodiffraction microscopy, which is widely used to spatially resolve structural heterogeneities, this challenge is compounded by the convolution of the divergent beam with the sample’s local structure. To address this, we introduce DONUT (Diffraction with Optics for Nanobeam by Unsupervised Training), a physics-aware neural network designed for the rapid and automated analysis of nanobeam diffraction data. By incorporating a differentiable geometric diffraction model directly into its architecture, DONUT learns to predict crystal lattice strain and orientation in real-time. Crucially, this is achieved without reliance on labeled datasets or pre-training, overcoming a fundamental limitation for supervised machine learning in X-ray science. We demonstrate experimentally that DONUT accurately extracts all features within the data over 200 times more efficiently than conventional fitting methods.

Materials science↗