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At least 559 records · Page 31

Mechanical adaptation of brachiopod shells via hydration-induced structural changes

The function-optimized properties of biominerals arise from the hierarchical organization of primary building blocks. Alteration of properties in response to environmental stresses generally involves time-intensive processes of resorption and reprecipitation of mineral in the underlying organic scaffold. Here, we report that the load-bearing shells of the brachiopod Discinisca tenuis are an exception to this process. These shells can dynamically modulate their mechanical properties in response to a change in environment, switching from hard and stiff when dry to malleable when hydrated within minutes. Using ptychographic X-ray tomography, electron microscopy and spectroscopy, we describe their hierarchical structure and composition as a function of hydration to understand the structural motifs that generate this adaptability. Key is a complementary set of structural modifications, starting with the swelling of an organic matrix on the micron level via nanocrystal reorganization and ending in an intercalation process on the molecular level in response to hydration.

36 MATERIALS SCIENCE↗

CFD modeling and simulation for corrosive wear of refractory in molten slag

The development of high-wear resistant refractories having minimal production costs is facilitated by characterizing the wear mechanisms associated with their corrosive wear. Static cup testing is a commonly used method for comparing the corrosion resistance performance of two or more refractory materials. Although the static cup test conditions are not as severe as dynamic tests, this study shows that the thermal gradient present within the system during heating and cooling stages serves to generate movement of the slag leading to mechanical wear. The thermal gradient within the refractory, and between the slag and the refractory, occurs during the ramp stage of the test and lasts until the soaking stage is reached bringing the system to a thermal equilibrium. Using computational fluid dynamics (CFD) capabilities embedded within ANSYS software, this study modelled and quantified the convection currents within the slag and associated shear stresses generated on the refractory walls due to the thermal gradient. A traditional ladle furnace was employed as a case study to verify the results of the studied CFD model. The corrosion rate of the refractory lining was found to depend on the mass transfer coefficient of the refractory dissolution into the slag, and a velocity term which governs the extent of corrosion at any given location. This velocity term is a function of slag viscosity, as well as the concentration gradient and/or temperature gradient at the triple points. In this study, wall shear stress was used as a reliable proxy for identifying high-velocity regions prone to excessive corrosive wear. Elevated wall shear stress near the slag/air and slag/molten steel interfaces align with observed corrosion grooves, which reflects the intensified corrosive wear at these locations.

Ramteke, Rajat Rajat Durgesh Ramteke [University o↗

Geometric prior of multi-resolution yielding manifolds and the local closest point projection for nearly non-smooth plasticity

Elastoplasticity models often introduce a scalar-valued yield function to implicitly represent the boundary between elastic and plastic material states. Here this paper introduces a new alternative where the yield envelope is represented by a manifold of which the topology and the geometry are learned from a set of data points in a parametric space (e.g. principal stress space, π-plane). Here, deep geometric learning enables us to reconstruct a highly complex yield envelope by breaking it down into multiple coordinate charts. The global atlas that consists of these coordinate charts in return allows us to represent the yield surface via multiple overlapping patches, each with a specific local parametrization. This setup provides several advantages over the classical implicit function representation approach. For instance, the availability of coordinate charts enables us to introduce an alternative stress integration algorithm where the trial stress may project directly on a local patch and hence circumvent the issues related to non-smoothness and the lack of convexity of yield surfaces. Meanwhile, the local parametric approach also enables us to predict hardening/softening locally in the parametric space, even without complete knowledge of the yield surface. Comparisons between the classical yield function approach on the non-smooth plasticity and anisotropic cam-clay plasticity model are provided to demonstrate the capacity of the models for highly precise yield surface and the feasibility of the implementation of the learned model in the local stress integration algorithm.

42 ENGINEERING↗

Automatically adaptive stabilized finite elements and continuation analysis for compaction banding in geomaterials

Under compressive creep, viscoplastic solids experiencing internal mass transfer processes can accommodate singular cnoidal wave solutions as material instabilities at the stationary wave limit. These instabilities appear when the loading rate is significantly faster than the material's capacity to diffusive internal perturbations, leading to localized failure features (e.g., cracks and compaction bands). These cnoidal waves, generally found in fluids, have strong nonlinearities that produce periodic patterns. Due to the singular nature of the solutions, the applicability of the theory is currently limited. Additionally, practical simulation tools require proper regularization to overcome the challenges that singularity induces. We focus on the numerical treatment of the governing equation using a nonlinear approach building on a recent adaptive stabilized finite element method. This automatic refinement method provides an error estimate that drives mesh adaptivity, a crucial feature for the problem at hand. We compare the performance of this adaptive strategy against analytical and standard finite element solutions. We then investigate the sensitivity of the diffusivity ratio, the parameter controlling the process, and identify multiple possible solutions with several stress peaks. We also show the evolution of the spacing between peaks for all solutions as a function of that parameter.

42 ENGINEERING↗

Characterization of Fe-6Si Soft Magnetic Alloy Produced by Laser-Directed Energy Deposition Additive Manufacturing

Abstract Commercial electrical steels, Fe-Si alloys with < 4 wt.% Si, are inexpensive and efficient materials for electrical power conversion. Further efficiency improvements require increasing the silicon concentration to 6 wt.%, at which point the material becomes brittle and difficult to form by conventional rolling and sheet fabrication methods. Additive manufacturing stands to overcome challenges with commercial manufacturing techniques by leveraging near-net-shape fabrication. The wide array of process conditions provides additive manufacturing with increased flexibility, enabling control over the microstructure and mechanical properties. This work explores the microstructures and magnetic properties of ring-shaped Fe-Si alloys produced using concentric and cross-hatch tool paths on a laser-directed energy deposition additive manufacturing system. Concentric-built samples exhibit elongated grain structures while cross-hatch-built samples comprise lower aspect ratio grain structures. Thermal finite element analysis simulations model the stress conditions produced by the different scan path geometries. Microhardness measurements probe the mechanical properties as a function of anneal temperature, providing a qualitative understanding of the intergranular defect density. Soft magnetic properties measured under quasistatic and AC conditions show frequency- and microstructure-dependent coercivity and permeability. Finally, analysis of the core loss quantifies how the build strategies and thermal treatments influence efficiency in electrical power conversion applications. Understanding the influences of scan path geometry and thermal treatment provides a pathway towards application of additively manufactured soft magnetic materials.

Adamczyk, Jesse M.↗

Associating damage nucleation and distribution with grain boundary characteristics in Ta

Here, the effect of grain boundary (GB) characteristics (as represented by misorientation angle) on its dynamic response is investigated by sampling a large set of 185 GBs in Ta bi-crystals. These GBs encompass both ordered and disordered structures – typically referred to as metastable structures, in order to reflect the diversity in the local atomic structure observed in realistic GBs. The results reveal four distinct regimes in damage distribution and failure modes as a function of misorientation angle. The above trends also correlate with the variation in the corresponding void nucleation stress.

36 MATERIALS SCIENCE↗

Predictive machine learning approaches for the microstructural behavior of multiphase zirconium alloys

Abstract Zirconium alloys are widely used in harsh environments characterized by high temperatures, corrosivity, and radiation exposure. These alloys, which have a hexagonal closed packed (h.c.p.) structure thermo-mechanically degrade, when exposed to severe operating environments due to hydride formation. These hydrides have a different crystalline structure, than the matrix, which results in a multiphase alloy. To accurately model these materials at the relevant physical scale, it is necessary to fully characterize them based on a microstructural fingerprint, which is defined here as a combination of features that include hydride geometry, parent and hydride texture and crystalline structure of these multiphase alloys. Hence, this investigation will develop a reduced order modeling approach, where this microstructural fingerprint is used to predict critical fracture stress levels that are physically consistent with microstructural deformation and fracture modes. Machine Learning (ML) methodologies based on Gaussian Process Regression, random forests, and multilayer perceptrons (MLP) were used to predict material fracture critical stress states. MLPs, or neural networks, had the highest accuracy on held-out test sets across three predetermined strain levels of interest. Hydride orientation, grain orientation or texture, and hydride volume fraction had the greatest effect on critical fracture stress levels and had partial dependencies that were highly significant, and in comparison hydride length and hydride spacing have less effects on fracture stresses. Furthermore, these models were also used accurately predicted material response to nominal applied strains as a function of the microstructural fingerprint.

36 MATERIALS SCIENCE↗

Refined room-temperature equation of state of Bi up to 260 GPa

At room temperature, bismuth undergoes several structural transitions with increasing pressure before taking on a body-centered cubic (bcc) phase at approximately 8 GPa. The bcc structure is stable to the highest measured pressure and its simplicity, along with its high compressibility and atomic number, makes it an enticing choice as a pressure calibrant. Here, we present three data sets on the compression of bismuth in a diamond anvil cell in a neon pressure medium, up to a maximum pressure of about 260 GPa. The use of a soft pressure medium reduces deviatoric stress when compared to previous work. With an expanded pressure range, a higher point density, and a decreased uniaxial stress component, we are able to provide more reliable equation of state parameters. We also conduct density functional theory electronic-structure calculations that confirm that the bcc phase is energetically favored at high pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Flows in the space of interacting chiral boson theories

We study interacting theories of N left-moving and N ¯ right-moving Floreanini-Jackiw bosons in two dimensions. A parametrized family of such theories is shown to enjoy (nonmanifest) Lorentz invariance if and only if its Lagrangian obeys a flow equation driven by a function of the energy-momentum tensor. We discuss the canonical quantization of such theories along classical stress tensor flows, focusing on the case of the root- T T ¯ deformation, where we obtain perturbative results for the deformed spectrum in a certain large-momentum limit. In the special case N = N ¯ , we consider the quantum effective action for the root- T T ¯ -deformed theory by expanding around a general classical background, and we find that the one-loop contribution vanishes for backgrounds with constant scalar gradients. Our analysis can also be interpreted via dual U ( 1 ) Chern-Simons theories in three dimensions, which might be used to describe deformations of charged AdS 3 black holes or quantum Hall systems. Published by the American Physical Society 2024

Ebert, Stephen (ORCID:0000000154670155)↗

Collinear limit of the four-point energy correlator in N = 4 supersymmetric Yang-Mills theory

We present a compact formula, expressed in terms of classical polylogarithms up to weight three, for the leading order four-point energy correlator in maximally supersymmetric Yang-Mills theory, in the limit where the four detectors are collinear. This formula is derived by combining a simplified, manifestly dual conformal invariant form of the 1 → 4 splitting function obtained from the square of the tree-level five-particle form factor of stress-tensor multiplet operators, with a novel integration-by-parts algorithm operating directly on Feynman parameter integrals. Our results provide valuable data for exploring the structure of physical observables in perturbation theory, and for calculations of jet substructure observables in quantum chromodynamics. Published by the American Physical Society 2024

Chicherin, Dmitry (ORCID:000000028985084X)↗

ALGEBRA v.1.27

The ALGEBRA program allows the user to manipulate data from a finite element analysis before it is plotted. The finite element output data is in the form of variable values (e.g., stress, strain, and velocity components) in an EXODUS II database. The ALGEBRA program evaluates user-supplied functions of the data and writes the results to an output EXODUS II database that can be read by plot programs.

Sjaardema, Gregory↗

Data-driven learning of nonlocal models: from high-fidelity simulations to constitutive laws

We show that machine learning can improve the accuracy of simulations of stress waves in one-dimensional composite materials. We propose a data-driven technique to learn nonlocal constitutive laws for stress wave propagation models. The method is an optimization-based technique in which the nonlocal kernel function is approximated via Bernstein polynomials. The kernel, including both its functional form and parameters, is derived so that when used in a nonlocal solver, it generates solutions that closely match high-fidelity data. The optimal kernel therefore acts as a homogenized nonlocal continuum model that accurately reproduces wave motion in a smaller-scale, more detailed model that can include multiple materials. We apply this technique to wave propagation within a heterogeneous bar with a periodic microstructure. Several one-dimensional numerical tests illustrate the accuracy of our algorithm. The optimal kernel is demonstrated to reproduce high-fidelity data for a composite material in applications that are substantially different from the problems used as training data.

97 MATHEMATICS AND COMPUTING↗

A New Process for Small-Batch Purification of the Medical Isotope Molybdenum-99: Non-Technical Overview

The U.S. medical community depends on a reliable supply of the radioisotope molybdenum-99 (Mo-99) for nuclear medical diagnostic procedures. Mo-99's decay product, technetium-99m (Tc-99m), is used in over 40,000 medical procedures in the United States each day to diagnose heart disease and cancer, to study organ structure and function, and to perform other important medical applications. For example, patients undergoing a common procedure—the cardiac “stress test”—likely have benefited from Tc-99m. Historically, Mo-99 was primarily produced through the fission of uranium-235, in the form of highly enriched uranium (HEU) targets irradiated in research and test reactors. HEU is a proliferation-sensitive material that, if diverted or stolen, could be used as a component of a nuclear weapon. NNSA’s Office of Material Management and Minimization (M3) manages the Molybdenum-99 (Mo-99) Program as part of its mission to minimize the use of HEU in civilian applications. The Mo-99 Program assists global Mo-99 production facilities in converting to non-HEU processes and supports the establishment of domestic supplies of Mo-99 without the use of proliferation-sensitive HEU. As part of this program, M3 funds U.S. national laboratories to provide non-proprietary technical support to U.S. companies working to establish non-HEU-based Mo-99 production capabilities. The results of this research are published on OSTI.gov for the benefit of the Mo-99 community and the public. However, it can be difficult for readers without a scientific background to understand and interpret these publications. In order to increase public understanding of the work being done in M3’s Mo-99 Program, this paper aims to provide an overview of a key, recent national laboratory technical publication in terms that can be understood by readers without a technical background. To accomplish this, the paper first explains key scientific concepts—primarily related to chemistry—that provide a foundation for understanding research in this area. This includes chromatography, absorption vs. adsorption, dissolution and precipitation, and liquid-liquid extraction. Drawing on these concepts, the paper then provides an explanation for non-technical audiences of the Argonne National Laboratory publication entitled Recovery of High Specific Activity Molybdenum-99 from Accelerator-Induced Fission on Low-Enriched Uranium for Technetium-99m Generators (Brown, M.A. et al., 2021) and related article Separation and Purification of Mo-99 Produced from Natural U3O8 Targets via Photo-Fission (Brown, M.A. et al., 2021).

Stamler, Bradley↗

Microbial Drivers of Plant Performance during Drought Depend upon Community Composition and the Greater Soil Environment

The increasing occurrence of drought is a global challenge that threatens food security through direct impacts to both plants and their interacting soil microorganisms. Plant growth promoting microbes are increasingly being harnessed to improve plant performance under stress. However, the magnitude of microbiome impacts on both structural and physiological plant traits under water limited and water replete conditions are not well-characterized. Using two microbiomes sourced from a ponderosa pine forest and an agricultural field, we performed a greenhouse experiment that used a crossed design to test the individual and combined effects of the water availability and the soil microbiome composition on plant performance. Specifically, we studied the structural and leaf functional traits of maize that are relevant to drought tolerance. We further examined how microbial relationships with plant phenotypes varied under different combinations of microbial composition and water availability. We found that water availability and microbial composition affected plant structural traits. Surprisingly, they did not alter leaf function. Maize grown in the forest-soil microbiome produced larger plants under well-watered and water-limited conditions, compared to an agricultural soil community. Although leaf functional traits were not significantly different between the watering and microbiome treatments, the bacterial composition and abundance explained significant variability in both plant structure and leaf function within individual treatments, especially water-limited plants. Our results suggest that bacteria-plant interactions that promote plant performance under stress depend upon the greater community composition and the abiotic environment.

59 BASIC BIOLOGICAL SCIENCES↗

Using simultaneous x-ray diffraction and velocity interferometry to determine material strength in shock-compressed diamond

We determine the strength of laser shock-compressed polycrystalline diamond at stresses above the Hugoniot elastic limit using a technique combining x-ray diffraction from the Linac Coherent Light Source with velocity interferometry. X-ray diffraction is used to measure lattice strains, and velocity interferometry is used to infer shock and particle velocities. These measurements, combined with density-dependent elastic constants calculated using density functional theory, enable determination of material strength above the Hugoniot elastic limit. Furthermore, our results indicate that diamond retains approximately 20 GPa of strength at longitudinal stresses of 150–300 GPa under shock compression.

36 MATERIALS SCIENCE↗

Time-lapse VSP integration and calibration of subsurface stress field utilizing machine learning approaches: A case study of the morrow B formation, FWU

This study aims to develop a methodology for calibrating subsurface stress changes through time-lapse vertical seismic profiling (VSP) integration. The selected study site is a region around the injector well located within Farnsworth field unit (FWU), where there is an ongoing CO 2 -enhanced oil recovery (EOR) operation. In our study, a site-specific rock physics model was created from extensive geological, geophysical, and geomechanical characterization through 3D seismic data, well logs, and core assessed as part of the 1D MEM conducted on the characterization well within the study area. Here, the Biot-Gassmann workflow was utilized to combine the rock physics and reservoir simulation outputs to determine the seismic velocity change due to fluid substitution. Modeled seismic velocities attributed to mean effective stress were determined from the geomechanical simulation outputs, and the stress-velocity relationship developed from ultrasonic seismic velocity measurements. A machine learning-assisted workflow comprised of an artificial neural network and a particle swarm optimizer (PSO) was utilized to minimize a penalty function created between the modeled seismic velocities and the observed time-lapse VSP dataset. The successful execution of this workflow has affirmed the suitability of acoustic time-lapse measurements for 4D-VSP geomechanical stress calibration pending measurable stress sensitivities within the anticipated effective stress changes and the availability of suitable and reliable datasets for petroelastic modeling. © 2023 Society of Chemical Industry and John Wiley & Sons, Ltd.

58 GEOSCIENCES↗

Pervasive alterations to snow-dominated ecosystem functions under climate change

Climate change projections consistently demonstrate that warming temperatures and dwindling seasonal snowpack will elicit cascading effects on ecosystem function and water resource availability. Despite this consensus, little is known about potential changes in the variability of ecohydrological conditions, which is also required to inform climate change adaptation and mitigation strategies. Considering potential changes in ecohydrological variability is critical to evaluating the emergence of trends, assessing the likelihood of extreme events such as floods and droughts, and identifying when tipping points may be reached that fundamentally alter ecohydrological function. Using a single-model Large Ensemble with sophisticated terrestrial ecosystem representation, we characterize projected changes in the mean state and variability of ecohydrological processes in historically snow-dominated regions of the Northern Hemisphere. Widespread snowpack reductions, earlier snowmelt timing, longer growing seasons, drier soils, and increased fire risk are projected for this century under a high-emissions scenario. In addition to these changes in the mean state, increased variability in winter snowmelt will increase growing-season water deficits and increase the stochasticity of runoff. Thus, with warming, declining snowpack loses its dependable buffering capacity so that runoff quantity and timing more closely reflect the episodic characteristics of precipitation. This results in a declining predictability of annual runoff from maximum snow water equivalent, which has critical implications for ecosystem stress and water resource management. So our results suggest that there is a strong likelihood of pervasive alterations to ecohydrological function that may be expected with climate change.

54 ENVIRONMENTAL SCIENCES↗