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At least 469 records · Page 26

Pragmatic Stress Prediction on Additively Manufactured Coupons

Prediction of residual stresses from process parameters for additively manufactured large metal parts is computationally expensive. NASA is currently developing meter-scale parts with direct energy deposition. Practically, the predictive computational methods need to efficiently scale-up to meter-scale parts. Coupled thermal-mechanical multi-physics simulations have been developed with the pragmatic method using ABAQUS, COMSOL Multiphysics, ALE3D software. The residual stresses are a result of the manufacturing process which creates thermal cycling of the build layers. The pragmatic method uses lumped thermal layers for stress predictions to reduce computational costs. The stress predictions as well as deformations of the different codes are compared with each other and with ANSYS Additive using identical material models, boundary and initial conditions. The codes were used to simulate three different geometries: a thin wall, hollow cylinder and twin-cantilever part. The coupon parts were then manufactured with Inconel-625. The residual stresses in these parts were measured using X-ray diffraction as well as neutron beam diffraction at NIST. The stress measurements for the two technologies are compared. The pragmatic stress prediction method enabled predictions of the multi-centimeter scale parts using desktop computer workstations in only a few hours for each coupon. The results of the simulated stress predictions compared favorably with the measured stresses even though thermally lumped layers were employed. Finally, a two-meter scale nozzle was simulated using ANSYS Additive. The simulations were used to examine the build orientation trade-space with respect to resulting geometric deformation. The predicted deformations were compared to measurements of an actual subscale part manufactured with direct energy deposition.

pragmatic method↗

In situ measurement and modelling of the growth and length scale of twins in α -uranium

Twinning is an important deformation mechanism in crystalline materials. Twins nucleate, then grow, forming a discrete pattern of deformation bands with a certain thickness. The mechanism for twin growth is not completely understood. We present a simple phase field model which captures the physics of twin growth and reproduces the details observed during in situ electron backscatter diffraction experiments on α-uranium. The interaction between residual dislocations at twin interfaces and mobile dislocations in untwinned regions increases the stress needed for twin growth. This is described by a nonlocal term in the proposed constitutive equations: the nucleation stress of a twin increases proportionally to the twin phase field in a neighborhood. Competition between slip and twinning favors the nucleation of a new twin rather than the growth of a preexisting twin. The phase field model is coupled with a crystal plasticity finite element solver that includes the plastic deformation due to twinning. Simulations are able to reproduce the number of twins and their thicknesses as a function of the strain observed during in situ electron backscatter diffraction experiments. The stress-strain curve is also reproduced. This comparison allows the values of the nucleation stress and the interaction strength between residual and mobile dislocations to be found. It also gives an estimation of the density of residual dislocations that is consistent with the observed twin thickness. Finally, this model can be applied to understand microstructural effects in materials using twinning as a strengthening mechanism.

36 MATERIALS SCIENCE↗

Bent Laue crystal anatomy: new insights into focusing and energy-dispersion properties

X-ray Laue-type monochromators are common and essential optical components at many high-power X-ray facilities, e.g. synchrotron facilities. The X-ray optics of bent Laue crystals is a well developed area. An incident X-ray beam penetrating a bent Laue crystal will result in a diffracted beam with different angles and energies. There is a need for a way of organizing the rays that allows one to sort out the energy and spatial properties of the diffracted beam. The present work introduces a new approach for describing the general behaviour of bent Laue crystals from a ray-tracing point of view. This quasi-monochromatic beam approach provides an intuitive view of bent-crystal diffraction and leads to deeper understanding. It explains the energy and spatial properties of common and special cases of bent Laue optics, predicts phenomena that can improve energy-dispersion-related X-ray imaging techniques and provides a theoretical framework that makes ray-tracing simulation easier to realize.

36 MATERIALS SCIENCE↗

Temperature-dependent mechanical properties and crystal plasticity parameters for additively manufactured Haynes-214 alloy: Experiments and numerical modeling

Our experimental mechanical testing data demonstrated that the additively manufactured (AM) laser powder bed fusion (L-PBF) Haynes-214 alloy exhibits non-linear mechanical properties as the temperature rises from ambient to 870 °C. Crystal plasticity (CP) simulations provide an effective approach to gaining deeper insights into microstructure-property linkages under thermomechanical loading. This method can reduce the need for costly high-temperature mechanical testing while accounting for the effects of crystallographic texture and grain morphology on the mechanical behavior of AM materials. However, calibrating a CP model is time-consuming because individual simulations are computationally expensive and hundreds (or more) of iterations over parameter sets may be required. To address this issue, we have designed a machine learning-differential evolution (ML-DE) CP framework that can accurately interpolate the tensile properties of AM L-PBF Haynes-214 alloy across a wide temperature range from ambient to 870 °C, with minimal reliance on experimental data. The framework uses electron backscatter diffraction (EBSD) measurements to generate statistically equivalent microstructural volume elements to serve as inputs to the CP modeling framework. Stress–strain curves were generated from 1000 CP simulations, which serve as the training data set for the three ML regression algorithms explored: linear, extra-trees, and multi-layer perceptron. These three regression models were independently evaluated to compare their efficiency and identify the most suitable algorithm for the given problem. Results revealed that the extra-trees ML regressor outperforms the other models in both qualitative and quantitative aspects with an R 2 of 0.98. Subsequently, the differential evolution optimization approach is employed to calibrate the ML-based CP material parameters with experimental results obtained at various temperatures. Finally, temperature-dependent CP material parameters are formulated. The effectiveness and efficiency of the designed framework are validated through comparison with experimental results, demonstrating a high degree of agreement. These calibrated parametric constitutive equations enable further use of the CP model to study the deformation behavior of this alloy under a wide range of thermo-mechanical loading conditions.

36 MATERIALS SCIENCE↗

Effects of pressure on the electronic and magnetic properties of bulk NiI 2

Transition metal dihalides have recently garnered interest in the context of two-dimensional van der Waals magnets as their underlying geometrically frustrated triangular lattice leads to interesting competing exchange interactions. In particular, NiI 2 is a magnetic semiconductor that has been long known for its exotic helimagnetism in the bulk. Recent experiments have shown that the helimagnetic state survives down to the monolayer limit with a layer-dependent magnetic transition temperature that suggests a relevant role of the interlayer coupling. Here, we explore the effects of hydrostatic pressure as a means to enhance this interlayer exchange and ultimately tune the electronic and magnetic response of NiI 2 . We study first the evolution of the structural parameters as a function of external pressure using first-principles calculations combined with x-ray diffraction measurements. We then examine the evolution of the electronic structure and magnetic exchange interactions via first-principles calculations and Monte Carlo simulations. Further, we find that the leading interlayer coupling is an antiferromagnetic second-nearest-neighbor interaction that increases monotonically with pressure. The ratio between isotropic third- and first-nearest-neighbor intralayer exchanges, which controls the magnetic frustration and determines the magnetic propagation vector q of the helimagnetic ground state, is also enhanced by pressure. As a consequence, our Monte Carlo simulations show a monotonic increase in the magnetic transition temperature, indicating that pressure is an effective means to tune the magnetic response of NiI 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Kinetics of Co-Mingled 99 Tc and Cr Removal during Mineral Transformation of Ferrous Hydroxide

In this work, four simulated waste streams relevant to the vitrification of Hanford nuclear waste were studied to evaluate the removal kinetics of technetium-99 (Tc) and co-mingled Cr(VI) during treatment with solid ferrous hydroxide (Fe(OH) 2 (s)). Simulants treated with Fe(OH) 2 (s) were reacted for 24 h and sub-sampled periodically to monitor Tc and Cr removal. Solution sample analysis during the reaction was coupled with solid phase characterization, for example, X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD), to establish influence of the solid phase product on Tc and Cr removal rates. Based on these results, the majority of Tc and Cr removal occurs within the first 5 min of simulant contact with Fe(OH) 2 (s). However, the order in which Tc and Cr are completely removed from each simulant depends on the simulant chemistry, the preferred reduction pathway, and the solid phase product, for example, magnetite (Fe 3 O 4 ) versus goethite (α-FeOOH). Low pH and low Cr concentrations favor rapid Tc removal, with XRD and XAS confirming that Fe 3 O 4 readily incorporates reduced Tc(IV) into its structure. High pH, high Cr concentrations, and the presence of other co-mingled constituents favor heterogeneous removal of Tc early in the reaction (<1 h) with removal rates often faster than those determined for Cr. At reaction times of >1 h, Tc removal slows as homogeneous removal of Cr begins to dominate, concurrent with an increase in the formation of FeOOH as the solid phase reaction product. These results suggest that for complex, high pH waste streams, Tc removal within the first hour after Fe(OH) 2 (s) treatment is necessary for complete Tc reduction and improved mineral immobilization.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Vacuum acceleration of electrons in a dynamic laser pulse

A planar laser pulse propagating in vacuum can exhibit an extremely large ponderomotive force. This force, however, cannot impart net energy to an electron: As the pulse overtakes the electron, the initial impulse from its rising edge is completely undone by an equal and opposite impulse from its trailing edge. Here we show that planar-like “flying focus” pulses can break this symmetry, imparting relativistic energies to electrons. The intensity peak of a flying focus—a moving focal point resulting from a chirped laser pulse focused by a chromatic lens—can travel at any subluminal velocity, forward or backward. As a result, an electron can gain enough momentum in the rising edge of the intensity peak to outrun and avoid the trailing edge. Accelerating the intensity peak can further boost the momentum gain. Furthermore, theory and simulations demonstrate that these dynamic intensity peaks can backwards accelerate electrons to the MeV energies required for radiation and electron diffraction probes of high-energy-density materials.

43 PARTICLE ACCELERATORS↗

Experimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide

Understanding the structure and properties of refractory oxides is critical for high temperature applications. In this work, a combined experimental and simulation approach uses an automated closed loop via an active learner, which is initialized by x-ray and neutron diffraction measurements, and sequentially improves a machine-learning model until the experimentally predetermined phase space is covered. Furthermore, a multiphase potential is generated for a canonical example of the archetypal refractory oxide, HfO 2 , by drawing a minimum number of training configurations from room temperature to the liquid state at similar to 2900 degrees C. The method significantly reduces model development time and human effort.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Interlayer magnetism in Fe 3-x GeTe 2

Fe 3 - x GeTe 2 is a layered van der Waals magnetic material with a relatively high ordering temperature and large anisotropy. While most studies have concluded the interlayer ordering to be ferromagnetic, there have also been reports of interlayer antiferromagnetism in Fe 3 - x GeTe 2 . In this work, we investigate the interlayer magnetic ordering by neutron diffraction experiments, scanning tunneling microscopy (STM) and spin-polarized STM measurements, density functional theory plus U calculations, and STM simulations. We conclude that the layers of Fe 3 - x GeTe 2 are coupled ferromagnetically and that in order to capture the magnetic and electronic properties of Fe 3 - x GeTe 2 within density functional theory, Hubbard U corrections need to be taken into account.

2-dimensional systems↗

Androgynous { 10 1 ¯ 2 } twin in zinc

Under ambient conditions, Zn is a hexagonal metal with a large c / a ratio of 1.856. Plastic deformation is predominantly accommodated by basal 〈 a 〉 slip and compression twins on the { 10 1 ¯ 2 } planes. Increasing hydrostatic pressure drastically reduces the c / a ratio of Zn and, when a critical threshold of c / a = 3 at about 10 GPa is crossed, the { 10 1 ¯ 2 } twins are predicted to change from compressive to tensile in nature. What happens at the transition point, when c / a = 3 , remains unknown. Here, we strain-cycle a textured polycrystalline sample of pure Zn at uniform hydrostatic pressures ranging between 2 and 17 GPa, over which the c / a ratio crosses the c / a = 3 compressive-tensile transition for { 10 1 ¯ 2 } twins. During deformation, the state of the sample is monitored through x-ray diffraction to extract texture and internal strain evolution. By comparing the experimental results with the predictions of an elastoviscoplastic polycrystal simulation, we confirm the androgynous nature of { 10 1 ¯ 2 } twin response at low and high pressures. When c / a = 3 , polycrystalline Zn does not display any evidence of twinning and its plastic behavior is controlled by mostly basal and pyramidal 〈 c + a 〉 slip activity, with a very small contribution of prismatic 〈 a 〉 slip. Evidence for the activity of other { 10 1 ¯ n } twinning modes, which have been suggested for Zn under high pressure, are not observed. Published by the American Physical Society 2024

Merkel, Sébastien (ORCID:000000032767581X)↗

Quantitative flaw characterization with scanning laser acoustic microscopy

Surface roughness and diffraction are two factors that have been observed to affect the accuracy of flaw characterization with scanning laser acoustic microscopy. In accuracies can arise when the surface of the test sample is acoustically rough. It is shown that, in this case, Snell's law is no longer valid for determining the direction of sound propagation within the sample. The relationship between the direction of sound propagation within the sample, the apparent flaw depth, and the sample's surface roughness is investigated. Diffraction effects can mask the acoustic images of minute flaws and make it difficult to establish their size, depth, and other characteristics. It is shown that for Fraunhofer diffraction conditions the acoustic image of a subsurface defect corresponds to a two-dimensional Fourier transform. Transforms based on simulated flaws are used to infer the size and shape of the actual flaw.

Generazio, E. R.↗

Quantitative flaw characterization with scanning laser acoustic microscopy

Surface roughness and diffraction are two factors that have been observed to affect the accuracy of flaw characterization with scanning laser acoustic microscopy. Inaccuracies can arise when the surface of the test sample is acoustically rough. It is shown that, in this case, Snell's law is no longer valid for determining the direction of sound propagation within the sample. The relationship between the direction of sound propagation within the sample, the apparent flaw depth, and the sample's surface roughness is investigated. Diffraction effects can mask the acoustic images of minute flaws and make it difficult to establish their size, depth, and other characteristics. It is shown that for Fraunhofer diffraction conditions the acoustic image of a subsurface defect corresponds to a two-dimensional Fourier transform. Transforms based on simulated flaws are used to infer the size and shape of the actual flaw.

Generazio, E. R.↗

Scattering Effects of Solar Panels on Space Station Antenna Performance

Characterizing the scattering properties of the solar array panels is important in predicting Space Station antenna performance. A series of far-field, near-field, and radar cross section (RCS) scattering measurements were performed at S-Band and Ku-Band microwave frequencies on Space Station solar array panels. Based on investigation of the measured scattering patterns, the solar array panels exhibit similar scattering properties to that of the same size aluminum or copper panel mockup. As a first order approximation, and for worse case interference simulation, the solar array panels may be modeled using perfect reflecting plates. Numerical results obtained using the Geometrical Theory of Diffraction (GTD) modeling technique are presented for Space Station antenna pattern degradation due to solar panel interference. The computational and experimental techniques presented in this paper are applicable for antennas mounted on other platforms such as ship, aircraft, satellite, and space or land vehicle.

Panneton, Robert J.↗

Relating Texture and Thermomechanical Processing Variables in Mg–Zn–Ca Alloys

It is well known that the strong basal texture commonly produced in magnesium alloy sheets leads to poor formability at room temperature. A sizable body of work has explored how changing the alloy composition and rolling conditions can yield more desirable textures; however important thermomechanical variables, such as the feed rate during rolling, are often not included in the literature, making it difficult to correlate how changes in processing affect the final crystallographic texture. This work explores the texture evolution and grain refinement in Mg-Zn-Ca alloys during plane strain compression (PSC) using a Gleeble thermomechanical simulator. This instrument allows for precise control and capture of the thermomechanical history of the sample. The texture and grain morphology of the compressed samples were characterized using Electron Backscatter Diffraction (EBSD). The texture results will be used to identify which alloys and processing conditions should be scaled up for future rolling studies.

36 MATERIALS SCIENCE↗

X-ray free-electron laser based dark-field X-ray microscopy: a simulation-based study

Dark-field X-ray microscopy (DFXM) is a nondestructive full-field imaging technique providing three-dimensional mapping of microstructure and local strain fields in deeply embedded crystalline elements. This is achieved by placing an objective lens in the diffracted beam, giving a magnified projection image. So far, the method has been applied with a time resolution of milliseconds to hours. In this work, the feasibility of DFXM at the picosecond time scale using an X-ray free-electron laser source and a pump–probe scheme is considered. Thermomechanical strain-wave simulations are combined with geometrical optics and wavefront propagation optics to simulate DFXM images of phonon dynamics in a diamond single crystal. Using the specifications of the XCS instrument at the Linac Coherent Light Source as an example results in simulated DFXM images clearly showing the propagation of a strain wave.

47 OTHER INSTRUMENTATION↗

Multistep modeling of protein structure: application to bungarotoxin

Modelling of bungarotoxin in atomic details is presented in this article. The model-building procedure utilizes the low-resolution crystal coordinates of the c-alpha atoms of bungarotoxin, sequence homology within the neurotoxin family, as well as high-resolution x-ray diffraction data of cobratoxin and erabutoxin. Our model-building procedure involves: (a) principles of comparative modelling, (b) embedding procedures of distance geometry, and (c) use of molecular mechanics for optimizing packing. The model is not only consistent with the c-alpha coordinates of crystal structure, but also agrees with solution conformational features of the triple-stranded beta sheet as observed by NOE measurements.

NASA Discipline Exobiology↗

Seismo-Acoustic Wave Simulation for the 2016 Kumamoto Earthquake

It is well known that underground explosions or earthquakes can generate infrasound in the atmosphere. Seismoacoustic coupling between the ground motions and atmosphere is a key mechanism for infrasound generation. Epicentral infrasound which is direct response to epicentral ground motions are extensively studied for event detection and discrimination. Diffracted infrasound generated from Rayleigh waves are often observed and reported. Recent studies suggested the surface topography is also important for infrasound generation, and mountains or topographic peaks can act as effective secondary infrasound sources. In this study, we perform full 3-D seismoacoustic simulations to understand a coupled seismic and acoustic wave generation by an earthquake and energy partitioning across the solid Earth-ocean-atmosphere system. By including the effects of realistic topography, bathymetry, and earthquake focal mechanism, we provide quantitative information about seismoacoustic wavefields and secondary infrasound sources across the solid-water, solid-air, and water-air interfaces. Acoustic wave transmission across water-air interface is also investigated by using synthetic waveforms. Our study suggests that shallow seas near the coastline or over elevated seafloors can transmit significant amount of energy from acoustic waves in water and can be effective secondary infrasound sources.

58 GEOSCIENCES↗

Seismo-Acoustic Wave Simulation for Earthquake-Generated Infrasound

It is well known that underground explosions or earthquakes can generate infrasound in the atmosphere. Seismoacoustic coupling between the ground motions and atmosphere is a key mechanism for infrasound generation. Epicentral infrasound which is direct response to epicentral ground motions are extensively studied for event detection and discrimination. Diffracted infrasound generated from Rayleigh waves are often observed and reported. Recent studies suggested the surface topography is also important for infrasound generation, and mountains or topographic peaks can act as effective secondary infrasound sources. In this study, we perform full 3-D seismoacoustic simulations to understand a coupled seismic and acoustic wave generation by an earthquake and energy partitioning across the solid Earthocean-atmosphere system. By including the effects of realistic topography, bathymetry, and earthquake focal mechanism, we provide quantitative information about seismoacoustic wavefields and secondary infrasound sources across the solid-water, solid-air, and water-air interfaces. Acoustic wave transmission across water-air interface is also investigated by using synthetic waveforms. Our study suggests that shallow seas near the coastline or over elevated seafloors can transmit significant amount of energy from acoustic waves in water and can be effective secondary infrasound sources.

58 GEOSCIENCES↗