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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Analysis of twelve genomes of the bacterium Kerstersia gyiorum from brown-throated sloths ( Bradypus variegatus ), the first from a non-human host

Kerstersia gyiorum is a Gram-negative bacterium found in various animals, including humans, where it has been associated with various infections. Knowledge of the basic biology of K. gyiorum is essential to understand the evolutionary strategies of niche adaptation and how this organism contributes to infectious diseases; however, genomic data about K. gyiorum is very limited, especially from non-human hosts. In this work, we sequenced 12 K. gyiorum genomes isolated from healthy free-living brown-throated sloths (Bradypus variegatus) in the Parque Estadual das Fontes do Ipiranga (São Paulo, Brazil), and compared them with genomes from isolates of human origin, in order to gain insights into genomic diversity, phylogeny, and host specialization of this species. Phylogenetic analysis revealed that these K. gyiorum strains are structured according to host. Despite the fact that sloth isolates were sampled from a single geographic location, the intra-sloth K. gyiorum diversity was divided into three clusters, with differences of more than 1,000 single nucleotide polymorphisms between them, suggesting the circulation of various K. gyiorum lineages in sloths. Genes involved in mobilome and defense mechanisms against mobile genetic elements were the main source of gene content variation between isolates from different hosts. Sloth-specific K. gyiorum genome features include an IncN2 plasmid, a phage sequence, and a CRISPR-Cas system. The broad diversity of defense elements in K. gyiorum (14 systems) may prevent further mobile element flow and explain the low amount of mobile genetic elements in K. gyiorum genomes. Gene content variation may be important for the adaptation of K. gyiorum to different host niches. This study furthers our understanding of diversity, host adaptation, and evolution of K. gyiorum, by presenting and analyzing the first genomes of non-human isolates.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Step-loaded creep testing of Zircaloy-4 cladding at higher temperatures in the α-phase

A refined understanding of zirconium-based cladding thermomechanical performance during rapid transients is essential for enhancing the safety and operation of light-water reactors. Traditional models for zirconium alloys under accident conditions generally assume that creep dominates fuel cladding performance. Here, these historic models have largely remained unchanged and serve as the basis for safety criteria development. As the U.S. nuclear industry pursues higher burnup levels, the increased release of fission gases during transients raises the risk of cladding failure in the low-temperature hcp α-phase, making the fidelity of these models of greater importance. Creep testing was conducted from 550–700°C with 25–120 MPa applied hoop stresses to investigate Zircaloy-4 deformation at accident-relevant temperatures in the α-phase. Step-loading was employed to capture creep behavior across a wide stress range from a single sample. The stress-strain rate data at higher temperatures (650 and 700°C) were well-described by isotropic versions of the Erbacher and Kaddour models, while the lower temperature data (550 and 600°C) were underpredicted by both anisotropic and isotropic model variants. Greater strain rates during the initial loading step at 650 and 700°C were attributed to recrystallization and grain growth of sub-micron crystallites. Yet, texture analysis revealed the basal split texture remained after testing. These observations produced results suggesting Zircaloy-4 claddings experience higher creep rates across the α-phase than previously thought, possibly related to dynamic anisotropy due to temperature dependent activation of deformation mechanisms, effects of biaxial loading, and variation in material condition between the current testing used in previous model development.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Twist-Angle-Dependent Excitons in Moiré MoTe 2 Visualized by Cryogenic STEM and Monochromated EELS

van der Waals twisted bilayers of transition-metal dichalcogenides exhibit diverse excitonic phenomena arising from moiré superlattices and lattice reconstruction. While interlayer strain and relaxation reshape their electronic bands, their nanoscale influence on the excitonic fine structure remains poorly understood. Here, we study the interplay between spin–orbit coupling (SOC) and the moiré lattice by probing excitons in H-type twisted (∼8-layer × 8-layer) MoTe 2 using atomic-resolution scanning transmission electron microscopy (STEM) combined with monochromated electron energy loss spectroscopy (EELS) at cryogenic temperature. Spatially resolved spectra reveal moiré-site-dependent variations in excitonic absorption, including modulation of the X B exciton across the moiré unit cell. We find that SOC in MoTe 2 increases with the twist angle within the studied range (2–4.5°), with the largest value observed at 4°. Furthermore, these findings establish the twist angle as a tunable parameter for SOC via moiré engineering and link local structural relaxation to excitonic fine structure in twisted MoTe 2 .

cryogenic STEM/EELS↗
DOE OSTI2021

In-situ synchrotron X-ray micro-diffraction investigation of ultra-low-strain deformation microstructure in laminated Ti-Al composites

An ultra-low-strain deformation microstructure was revealed for the first time non-destructively in the bulk interior of an annealed laminated Ti-Al composite-in the "fully recrystallized" Al layer-by a synchrotron-based micro-diffraction technique, namely differential aperture X-ray microscopy (DAXM), through real space mapping with a very high angular resolution (0.01 degrees). This ultra-low-strain deformation microstructure was found to result from the thermal stress, induced during cooling after annealing, due to the different coefficients of thermal expansion for the Ti and Al layers. The annealed sample was further tensile deformed to a strain of 1.66% and followed by in situ DAXM and analyzed by various misorientation mapping methods. The results pointed to the important effects of the initial microstructure and the interface constraint, as well as the grain size and crystal orientation, on the plastic deformation. A gradient in dislocation density from the layer interface to the center was found in the Al layer of the annealed sample, and this gradient increased slightly during tensile deformation. The variation of the dislocation density was further discussed based on the activation and interaction of dislocations in grains of different sizes and orientations during plastic deformation. The findings of this study provided valuable insights in understanding the constraint effect of the laminated metal composite and the design of novel composite materials. (c) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Crystallographic orientation↗
DOE OSTI2023

A combined experimental and crystal plasticity study of grain size effects in magnesium alloys

This work presents a method to incorporate the micro Hall-Petch equation into the crystal plasticity finite element (CPFE) framework accounting for the microstructural features to understand the coupling between grain size, texture, and loading direction in magnesium alloys. The effect of grain size and texture is accounted for by modifying the slip resistances of individual basal and prismatic systems based on the micro Hall-Petch equation. The modification based on the micro Hall-Petch equation endows every slip system at each microstructural point with a slip system-level grain size and maximum compatibility factor, which are in turn used to modify the slip resistance. While the slip-system level grain size is a measure of the grain size, the maximum compatibility factor encodes the effect of the grain boundary on the slip system resistance modification and is computed based on the Luster-Morris factor. The model is calibrated using experimental stress-strain curves of Mg-4Al samples with three different grain sizes from which the Hall-Petch coefficients are extracted and compared with Hall-Petch coefficients predicted using original parameters from previous work. The predictability of the model is then evaluated for a Mg-4Al sample with different texture and three grain sizes subjected to loading in different directions. The calibrated parameters are then used for some parametric studies to investigate the variation of Hall-Petch slope for different degrees of simulated spread in basal texture, variation of Hall-Petch slope with loading direction relative to basal poles for a microstructure with strong basal texture, and variation of yield strength with change in grain morphology. The proposed approach to incorporate the micro Hall-Petch equation into the CPFE framework provides a foundation to quantitatively model more complicated scenarios of coupling between grain size, texture and loading direction in the plasticity of Mg alloys.

Crystal plasticity↗
DOE OSTI2024

Geophysical Signatures of Crack Network Coalescence in Rocks at Multiple Length Scales

The main goal of the research project was to identify the geophysical signatures of fracture growth in natural rocks by utilizing novel geophysical techniques. The research objectives were to (a) investigate the potential for geophysical methods to determine when cracks initiate, the types and locations of propagated cracks, and the coalescence of networks of cracks in natural rocks at multiple scales, (b) determine how damage at the microscale evolved into damage at the macroscale and then link the microscopic and macroscopic observations, (c) quantify crack coalescence in rocks under realistic stress conditions using coupled mechanical-geophysical-optical visualization, and (d) identify the precursors in geophysical signals to crack coalescence. The following research thrusts were explored to achieve the research objectives: (1) uniaxial compression testing of rock specimens with and without a set of pre‐existing flaws and (2) triaxial compression testing of natural rock specimens. These thrusts allowed for exploring fracturing in rocks under realistic in situ environments and at multiple scales. This project provided educational opportunities for nine graduate and undergraduate students and resulted in 27 peer-reviewed publications. This first research thrust focused on investigating the micromechanics of fractures in rocks through uniaxial compression testing combined with advanced geophysical and imaging techniques, specifically acoustic emission (AE) monitoring, ultrasonic imaging, and 2-dimensional Digital Image Correlation (2D-DIC). By examining damage processes under time-independent and time-dependent loading conditions, insights into damage localization, crack initiation, and fracturing mechanisms were gained. It was observed that the AE signals and the strain-based measurements directly reflect the state of damage in the rock specimen and could be used to identify the cracking levels, such as the crack initiation (CI) and crack damage (CD), and the mode of deformation. A novel calibration apparatus was developed to enhance the accuracy of AE sensors, allowing for the estimation of key parameters such as magnitude, source dimension, stress drop, and radiated seismic energy associated with the fractures. The findings highlighted significant variations in the temporal evolution of AE source parameters during the primary, secondary, and tertiary stages of creep, identifying tensile cracking as the primary deformation mode. The second research thrust focused on enhancing the understanding of fracturing processes in natural rocks through triaxial compression testing, real-time AE monitoring, and ultrasonic monitoring. We investigated the impact of various factors such as fracture propagation regimes, injection parameters, rock types, and pre-existing conditions on the hydraulic fracture (HF) behavior using scaled true-triaxially loaded specimens of Barre granite and Lyons sandstone. Custom sensor housing facilitated concurrent active and passive monitoring to analyze hydro-mechanical responses and microseismicity associated with different HF scenarios. A coupled investigation of passive microseismicity and active signal attributes permitted a detailed comprehension of the various HF processes (aseismic deformation, fracture initiation and propagation, fluid permeation, and leak-off) and their dependence on the specific rock type. The findings of this research demonstrated the effectiveness of AE monitoring techniques in providing valuable insights into the impact of various factors on the behavior and dynamics of HF processes. The advancements in monitoring techniques, offering a more thorough and precise approach, represent a significant step towards optimizing HF practices and ensuring sustainable resource extraction.

58 GEOSCIENCES↗
DOE OSTI2021

Sonic Lift-off of GaAs-based Solar Cells with Reduced Surface Facets

Spalling has been proposed as a promising kerfless technique for slicing thin wafers and devices, enhancing the wafer yield from an ingot by reducing kerf-losses and enabling substrate reuse for the case of costly devices. The main challenge of spalling is to control the roughness and thickness variation of the spalled wafers that can be as high as 100% of the wafer thickness. Here, we have shown previously that the thickness variations are largely influenced by the interaction of the crack front with its own reflected waves. Herein we show that through Sonic Lift-off we can offer a modification to standard spalling technologies that minimizes the interaction of reflected waves with the crack front during lift-off of GaAs(100)-based solar cells. We show that the average surface facets amplitude can be reduced by 96% while obtaining a high quality bulk with no discernible residual strain as measured by PL. The resulting spalling depth can easily be tuned from 100 µm to less than 15µm. The electrical characterization of the Sonic lift-off cell shows no degradation of the VOC and a power conversion within 99% relative of a non-spalled baseline.

42 ENGINEERING↗
DOE OSTI2022

A phase-field model of quasi-brittle fracture for pressurized cracks: Application to UO 2 high-burnup microstructure fragmentation

Here, in this paper, we present a phase-field model of quasi-brittle fracture with pressurized cracks, with dedicated applications for polycrystalline materials. The model is formulated as a minimization problem within the variational framework. The external work done by pressure on the crack surfaces is included in the objective function. Several careful modeling choices lead to a regularization-length-independent critical strength. The model is constructed to give a softening response with an underlying linear traction-separation law. The pressure-dependent softening response and the regularization of the prescribed pressure are demonstrated with a (quasi) one-dimensional numerical analysis. In a two-dimensional numerical analysis under plane strain assumptions, the critical stress corresponding to crack propagation (as predicted by our quasi-brittle fracture model) is compared with linear elastic fracture mechanics (LEFM) analytical solutions. Our model is further utilized to simulate fission-gas-induced fragmentation of the UO 2 high-burnup structure (HBS). Simulation results show that pressurized bubbles can cause crack nucleation and propagation, and that the bubble size and the surrounding external pressure affect the critical pressure corresponding to crack nucleation. Simulations of a partial HBS at different recrystallization stages show that different grain structures (due to recrystallization) also influence crack paths and fragmentation morphology.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Impact of specimen preparation method on photovoltaic backsheet degradation during accelerated aging test

In this study, we highlight some important factors in the specimen preparation methods for evaluating photovoltaic backsheet properties after accelerated aging. Two different sequences are considered: Method (I) cut-then-age: cut into 1-cm wide strips and then expose to stress, and Method (II) age-then-cut: expose a larger sheet to stress and then cut into 1-cm widths for mechanical property measurements. We also compare the effect of three cutting methods, (a) tensile specimen punch, (b) paper cutter, and (c) fresh razor blade. Several commercial backsheets were evaluated, with stress exposures including (a) pressure cooker test (PCT), (b) dry ultraviolet (UV) radiation exposure, and (c) UV combined damp heat tests. Fourier transform infrared spectrometer (FTIR) and intrinsic viscosity (IV) were used to analyze the materials on unstressed materials and samples exposed to PCT. The results show that both the cutting method and the time of cutting have an impact on the backsheet mechanical properties. Additionally, under UV exposure, Method II, age-then-cut, generally resulted in a higher average value, with more variation than Method I; however, if the side strips from Method II were excluded, the variation dropped to the same level. This is because the specimens at the sides of the sheet get additional damage from UV light from the exposed sides of the sample. In contrast to UV exposure, PCT specimens prepared by Method II result in lower average values and higher variability. This is attributed to embrittlement through the bulk of the sample where the cutting of embrittled specimens appears to result in more edge defects which can then initiate a break at smaller strains. The data suggest that for UV exposures, the specimens should be cut after aging and the exposed side specimens discarded, and that for PCT exposures, the specimens should be cut before the exposure.

14 SOLAR ENERGY↗
DOE OSTI2025

The influence of cooling rates on strain phase diagrams and domain structures of ferroelectric thin films: A case study of PbTiO 3

Strain engineering has been established as an effective approach to control phase equilibria, domain configurations, and functional properties of ferroelectric thin films. Temperature-strain phase diagrams have been used as powerful tools for providing insights into strain engineering. However, almost all existing phase diagrams established using the phase-field approach assume quenching conditions without considering actual cooling rates during the post-deposition annealing process of ferroelectric thin films. Within this work, we systematically investigate the influence of cooling rates on domain structures and the strain-phase diagram of ferroelectric thin films using phase-field simulations, taking PbTiO 3 thin films as a model system. We found that both the position of phase boundaries in the strain phase diagrams and the domain morphology are significantly influenced by the cooling rates. It is revealed that while the paraelectric-ferroelectric phase boundary remains invariant, the phase boundaries between single-phase and multi-phase regions tend to shift toward the corresponding multi-phase region as the cool rate reduces. Slow cooling generally leads to more ordered domain structures with increased domain size. Using the obtained equilibrium domain structures, we calculated effective thermal conductivities and found significant variations that can be tuned by the cooling rates. In conclusion, this work reveals an underexplored yet critical impact of cooling rates on phase equilibria and domain structures in ferroelectric thin films, which may inspire further fine-tuning of domains and domain walls in low-dimensional ferroelectrics for multifunctional applications.

Domain structures↗
DOE OSTI2025

Micro-tensile characteristics of As-fabricated and irradiated AGR-2 TRISO fuel particle buffer, IPyC, and buffer-IPyC interlayer regions

A recently developed micro-tensile sample preparation technique was implemented to evaluate the tensile strengths of the buffer, IPyC, and buffer-IPyC interlayer regions of the unirradiated and irradiated AGR-2 TRISO fuel particles. Understanding the mechanical properties of the buffer-IPyC interlayer is essential for developing thermomechanical models of buffer-IPyC separation, yet there is a lack of experimental data on its micro-tensile properties. TEM analysis was conducted on these regions to determine the microstructural changes relevant to the samples' tensile properties. In the unirradiated TRISO particle samples, the buffer layer demonstrated the weakest tensile strength, while the IPyC layer exhibited the highest. Conversely, in the irradiated TRISO particle samples, the buffer-IPyC interlayer region showed the lowest tensile strength, with the IPyC layer being the strongest. Fractures in the samples from the buffer-IPyC region predominantly occurred either in the buffer layer or at the buffer-IPyC interface. However, some buffer-IPyC interlayer samples displayed stress-strain and fracture behaviors more akin to the IPyC layer than the buffer layer. Analysis of diffraction patterns suggests that irradiation may have increased anisotropy in the three regions tested. Despite this suggested increase in anisotropy, there was no evidence that it affected the measured strengths. The irradiated TRISO particles demonstrated a considerable increase in void space and a decrease in ultimate tensile strength within the buffer-IPyC interlayer region due to the densification and contraction of the buffer layer. Minor variations in diffraction ring patterns were also observed. These changes, coupled with a significant reduction in the Weibull modulus/shape parameter, imply that irradiation-induced densification leads to tearing between the buffer and IPyC layers at locations of elevated porosity in the buffer-IPyC interlayer region.

Tristructural isotropic (TRISO)↗
DOE OSTI2020

Bulk and Nanocrystalline Cesium Lead-Halide Perovskites as Seen by Halide Magnetic Resonance

Lead-halide perovskites increasingly mesmerize researchers because they exhibit a high degree of structural defects and dynamics yet nonetheless offer an outstanding (opto)electronic performance on par with the best examples of structurally stable and defect-free semiconductors. This highly unusual feature necessitates the adoption of an experimental and theoretical mindset and the reexamination of techniques that may be uniquely suited to understand these materials. Surprisingly, the suite of methods for the structural characterization of these materials does not commonly include nuclear magnetic resonance (NMR) spectroscopy. The present study showcases both the utility and versatility of halide NMR and NQR (nuclear quadrupole resonance) for probing the structure and structural dynamics of CsPbX 3 (X = Cl, Br, I), in both bulk and nanocrystalline forms. The strong quadrupole couplings, which originate from the interaction between the large quadrupole moments of, e.g., the 35 Cl, 79 Br, and 127 I nuclei, and the local electric-field gradients, are highly sensitive to subtle structural variations, both static and dynamic. The quadrupole interaction can resolve structural changes with accuracies commensurate with synchrotron X-ray diffraction and scattering. It is shown that space-averaged site-disorder is greatly enhanced in the nanocrystals compared to the bulk, while the dynamics of nuclear spin relaxation indicates enhanced structural dynamics in the nanocrystals. The findings from NMR and NQR were corroborated by ab initio molecular dynamics, which point to the role of the surface in causing the radial strain distribution and disorder. These findings showcase a great synergy between solid-state NMR or NQR and molecular dynamics simulations in shedding light on the structure of soft lead-halide semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machine learning identifies novel signatures of antifungal drug resistance in Saccharomycotina yeasts

Antifungal drug resistance is a major challenge in fungal infection management. Numerous genomic changes are known to contribute to acquired drug resistance in clinical isolates of specific pathogens, but whether they broadly explain natural resistance across entire lineages is unknown. We leveraged genomic, ecological, and phenotypic trait data from naturally sampled strains from nearly all known species in subphylum Saccharomycotina to examine the evolution of resistance to eight antifungal drugs. The phylogenetic distribution of drug resistance varied by drug; fluconazole resistance was widespread, while 5-fluorocytosine resistance was rare, except in Lipomycetales. A random forest algorithm trained on genomic data predicted drug-resistant yeasts with 54–75% accuracy. Fluconazole resistance was consistently predicted with the highest accuracy (75.2%). Furthermore, fluconazole resistance prediction accuracy was similar between models trained on genome-wide variation in the presence and number of InterPro protein annotations across Saccharomycotina (75.2%) and those trained on amino acid sequence alignment data of Erg11, a protein known to be involved in fluconazole resistance (74.3-74.9%). Interestingly, the top Erg11 residues for predicting fluconazole resistance across Saccharomycotina do not overlap with, are not spatially close to, and are less conserved than those previously linked to resistance in clinical isolates of Candida albicans. In silico deep mutational scanning of the C. albicans Erg11 protein reveals that amino acid variants implicated in clinical cases of resistance are almost universally destabilizing while variants in our most informative residues are energetically more neutral, explaining why the latter are much more common than the former in natural populations. Importantly, previous experimental analyses of C. albicans Erg11 have shown that amino acid variation in our most informative residues, despite having never been directly implicated in clinical cases, can directly contribute to resistance. Our results suggest that studies of natural resistance in yeast species never encountered in the clinic will yield a fuller understanding of antifungal drug resistance.

Harrison, Marie-Claire [Vanderbilt Univ., Nashvill↗
DOE OSTI2025

Description of a novel extremophile green algae, Chlamydomonas pacifica , and its potential as a biotechnology host

We present the comprehensive characterization of a newly identified microalga, Chlamydomonas pacifica , originally isolated from a soil sample in San Diego, CA, USA. This species showcases remarkable biological versatility, including a broad pH range tolerance (6–11.5), high thermal tolerance (up to 42 °C), and salinity resilience (up to 2 % NaCl). Its amenability to genetic manipulation and sexual reproduction via mating, particularly between the two opposing strains CC-5697 & CC-5699, now publicly available through the Chlamydomonas Resource Center, underscores its potential as a biotechnological chassis. The biological assessment of C. pacifica revealed versatile metabolic capabilities, including diverse nitrogen assimilation capability, motility and phototaxis. Genomic and transcriptomic analyses identified 17,829 genes within a 121 Mb genome, featuring a GC content of 61 %. The codon usage of C. pacifica closely mirrors that of C. reinhardtii , indicating a conserved genetic architecture that supports a trend in codon preference with minor variations. Phylogenetic analyses position C. pacifica within the core-Reinhardtinia clade yet distinct from known Volvocales species. The lipidomic data revealed an abundance of triacylglycerols (TAGs), promising for biofuel applications and lipids for health-related benefits. Our investigation lays the groundwork for exploiting C. pacifica in biotechnological applications, from biofuel generation to synthesizing biodegradable plastics, positioning it as a versatile host for future bioengineering endeavors.

Alkali tolerant↗
DOE OSTI2020

Tensile properties of 3D-printed wood-filled PLA materials using poplar trees

Fabrication of renewable materials through additive manufacturing using wood-filled polylactic acid (PLA) is an emerging field of study. The variability in the tensile properties of 3D-printed materials due to the variability in woody biomass properties has not been studied. Biomass size reduction, filament extrusion, and 3D-printing methods were investigated to determine the conditions that resulted in consistent printing. Using 20% ball-milled poplar reinforcement in PLA, 210 °C filament extrusion temperature and 230 °C printing temperature were found to be the best conditions. Subsequently, seventy poplar samples from a common garden were used to test the tensile properties of the printed materials. The median tensile strength at yield was 50 MPa, with 5–95 percentiles ranged in 37–54 MPa. Strain% at break had a median value of 2.1%, and 5–95 percentiles were 1.7–2.7%. The median Young's modulus was 3.65 GPa, and 5–95 percentiles ranged in 2.9–4.1 GPa. Biomass density was correlated to composite density. Median particle size of ball-milled poplar was negatively correlated with tensile strength. Composite density affected tensile strength of the composite. β-glycosidic bond of polysaccharides in biomass affected Young's modulus of the composite. Overall, these data show that genotypic variation among Populus trichocarpa have substantial effect on tensile properties of 3D printed PLA-poplar materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High Temperature Tensile Testing of Molybdenum Before and After Exposure in Flowing He at 600°C to 1000°C

ORNL supported NorthStar Medical Radioisotope’s accelerator-based concept to produce the medical isotope molybdenum-99 (Mo-99). The Mo targets are expected to experience in the accelerator temperature ranging from 200°C to 1000°C, and previous studies have demonstrated the embrittlement of Mo targets at room temperature when exposed to impure He at 800 to 1000°C. The goal of this project was to evaluate potential embrittlement at temperature ranging from 600°C to 1000°C for three Mo materials exposed at the same temperatures for 100h in high purity He (O 2 < 5ppm (µl/l)) with a flow rate of ~1m/s. Enriched Mo-100 (aMo) and conventional pressed and sintered Mo (UHP) disks were provided by NorthStar while low carbon arc cast rolled Mo, fabricated at ORNL, was used for comparison. The as fabricated rolled Mo exhibited superior tensile strength due to the alloy very fine grain size with limited ductility except at 1000°C with the elongation at rupture reaching 30%. The UHP Mo disks showed the lowest strength but highest ductility at 20-1000°C with significant strain hardening during tensile testing. The ductility of the aMo material was quite low at all temperatures due to a high density of voids at grain boundaries. Significant embrittlement of the aMo material was observed after exposure at 600°C to 1000°C, most likely because of oxygen diffusion and segregation at grain boundaries. No embrittlement was observed for the UHP Mo material, with excellent elongation at rupture for some of the specimens oxidized in He and tested at 600-1000°C. Significant variation in ductility from one UHP Mo specimen to another was, however, measured, both in the as fabricated and He-oxidized conditions. The rolled Mo was not affected by oxidation in He at 800°C, but a decrease in strength and increase in ductility was observed at 1000°C, likely due to the material recrystallization.

36 MATERIALS SCIENCE↗
DOE OSTI2023

An Integrated Simulation of Multiple-Pass U-10Mo Alloy Hot Rolling and Static Recrystallization

To achieve a desired microstructure and minimize the thickness variation in rolled foils, researchers must understand the effects of foil fabrication process variables on microstructure evolution. We developed an integrated simulation of deformation and recrystallization that employs the finite element method (FEM) and the kinetic Monte Carlo (KMC) Potts model, respectively, to investigate microstructure evolution during multiple-pass hot rolling and heat treatment in polycrystalline U-10Mo fuel. Scanning electron microscopy and electron backscatter diffraction images of microstructures were directly used as input in FEM calculation of deformation, and the calculated strains were used to determine the driving force of nucleation and growth of recrystallized grains in the Potts model. Grain structures predicted by the Potts model were used to update the grain structure and material properties for FEM. Simulation alternated between FEM and the Potts model to simulate grain structure evolution during multiple rolling and heat treatments. The initial model parameters were determined by benchmarking the recrystallization kinetics against experimental data. Then, the model was applied to predict the grain structure evolution. Results showed that our model can capture the coupling between deformation and recrystallization and can quantitatively reproduce the observed U-10Mo recrystallization and grain growth kinetics. The simulation results demonstrated that the developed model can predict U-10Mo grain structures as a function of initial microstructure and foil fabrication parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Predicting extreme anisotropy and shape variations in impact testing of tantalum single crystals

We report recent Taylor cylinder impact tests carried out for Ta single crystals showed strong variations in dimensional changes for different crystallographic directions aligned with the cylindrical axis. In order to capture the effect of crystallography on the deformation characteristics and final shapes of the impacted cylinders, a single crystal material subroutine is adapted and embedded in the solid mechanics/dynamics Finite Element solver Abaqus to simulate the aforementioned single crystal Ta Taylor impact experiments. Details of the coupled model implementation, and insights on the role played by single crystal anisotropic flow on the deformation behavior across a broad range of strain rates and temperatures for different single crystal orientations are presented and discussed. We demonstrate the predictive capability of the adopted crystal plasticity model to capture the significant role played by crystal orientation-induced anisotropy, as well as strain hardening and adiabatic heating, on the dynamic deformation response of crystalline materials. This re-emphasizes the need of microstructure-aware models to improve the accuracy of simulations for high-consequence engineering design.

36 MATERIALS SCIENCE↗