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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Atomic-Scale Computational and Experimental Investigation of Twinning Mechanisms in HCP Systems

One of the major goals of the Materials Science and Engineering community is to achieve a fundamental understanding of how alloying affects the mechanical properties of structural materials. Titanium (Ti) and its alloys are particularly in demand due to their relatively lightweight, high strength and corrosion resistance. The low-temperature ductility of hexagonal close-packed (hcp) Ti known as α- Ti is linked to twinning. The addition of alloying elements can affect the deformation mechanisms leading to the change in macro-scale mechanical properties. To understand these effects, our objective is to study and quantify the energetics and kinetics of substitutional and interstitial solutes on the deformation mechanisms of hcp alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantifying the Role of APB Tubes on the Work-hardening of Ordered Phases

For sixty years, it has been theorized that antiphase boundary (APB) tubes, which are defects produced by deformation, contribute to the high strength of ordered alloys or intermetallic compounds. The concept of an APB tube was originally proposed by Vidoz and Brown [A.E. Vidoz, L.M. Brown, "On work-hardening in ordered alloys", Philosophical Magazine, 7 (1962) 1167–1175] in 1962 to explain the ~50% increase in strength observed when an alloy, such as Ni 3 Fe, is chemically ordered compared to when it is disordered. The existence of APB tubes was only definitively confirmed by Chou and Hirsch in 1981 [C.T. Chou, P.B. Hirsch Antiphase domain boundary tubes in plastically deformed ordered Fe 30.5 at.% Al alloy, Philosophical Magazine, A. 44 (1981) 1415–1419] using a transmission electron microscope (TEM). Prior to the current work, there had been no studies trying to correlate the presence of APB tubes with their effect on the mechanical properties. The main finding of this project was that APB tubes do not contribute to the strength of the strongly-ordered intermetallic compounds FeAl and Ni 3 Al. This was shown by removing the APB tubes by heating the materials and showing that the mechanical properties were unaffected. In addition, in-situ deformation experiments were undertaken in a TEM on both disordered and ordered Ni 3 Fe, in which it was shown that defects (superdislocations) in the ordered alloy underwent many more interaction events than defect (dislocations) in the disordered alloy. This difference can explain the increase in the increase in strength observed when this material is ordered. The project supported a PhD student, Rachel Osmundsen, who successfully defended her thesis in April, 2022. It also supported the principal investigator, Ian Baker, two PhD exchange students and an undergraduate researcher. The work involved collaborations with the following people and use of the following facilities: Dr. Si Chen, Advanced Photon Source at Argonne National Laboratory, for synchrotron X-ray diffraction; and Dr. Katherine Shanks and Dr. Kelly Nygren, Cornell High Energy Synchrotron Source (CHESS), for synchrotron X-ray diffraction. The work led to 12 papers published in refereed journals with two papers currently submitted to journals. There were also 16 presentation made at conferences and universities on the work, ten of which were invited.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Benchmarking Microscale Ductility Measurements (Final Report of the Project DE-NE0008799)

Conventional macroscale experimentation is generally considered to be straightforward with few limitations. Conversely, micro/nanoscale experimentation presents numerous challenges in loading device design, sample preparation and handling, as well as accurate understanding of grain size and local texture effects on recorded measurements. Despite these challenges, nanopillar compression, MEMs based micro-tension, and nanoindentation approaches have been able to provide fundamental contributions to the understanding of material behavior at small lengthscales. However, the overarching shortcoming of these micro/nanoscale experimentation approaches, is the inability to directly translate measurements evaluated at the nm and µm length scales (e.g., hardness) to macroscale tensile material behavior (i.e., elastic modulus, yield strength, and ductility). The objectives of the proposed study are, 1) to establish best practices for obtaining tensile microscale ductility measurements, and 2) to validate methodologies to for comparing microscale ductility measurements to macroscale ductility measurements. In order to achieve these objectives, a multi-lengthscale, multi-temperature testing protocol and simulation framework are executed first on copper as a model material to validate the following approach, and second on reactor grade Zircaloy-2. Experiments are conducted on specimens extracted from the same test piece to ensure nominally identical grain size and texture from specimens to specimen. Motivated by the need to isolate the contribution of size-effects on obtained mechanical property measurements, specimens are manufactured with thicknesses at the micro- (1-10 µm), meso- (10-100's µm), and macroscales (sub-sized ASTM E8). In-situ full-field deformation techniques (scanning electron microscopy (SEM) grid methods and optical DIC) are incorporated into testing at each specimen length-scale to capture plasticity localization and evolution. Experimental testing for all specimens is conducted at both room temperature and elevated temperatures to probe the role of thermal activation on plastic deformation accommodation processes. Simulation efforts focus on examining the mechanical behavior of microscale specimens using a finite element approach with explicitly resolved grain morphologies, and an embedded crystal plasticity model. The cost-efficient implementation method allows for the modeling of a statistically significant number of both real (i.e., digital twin) and generated microstructures to obtain an understanding of the interrelationships between specimen microstructure and geometric variables (grain size, texture, specimen geometry, etc.) on microscale mechanical behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2024

First-Principles Studies of Tritium Species Diffusivity Across the Interface of Nickel-Plated Zircaloy-4

In this study, we will calculate the 3H2 and 3H2O diffusion mechanism in the Ni coated layer and the dominant 3H species dissolution into the Zircaloy-4 getter. We will optimize the Ni/Zr interface and introduce Sn and O impurities. To achieve the objectives, we will perform the investigation by using spin-polarized density functional theory (DFT) methods to capture the effects of Ni magnetic properties on 3H diffusion. We will introduce NiO/Ni(OH) on the Ni side closer to the interface. Then, the 3H diffusion pathways and barriers from Ni side to the zircalory-4 will be explored. We will investigate how NiO/Ni(OH) affects the 3H diffusion across the interface.

Paudel, Hari P.↗
DOE OSTI2025

Pathway to tune sputter coated Nb$_3$Sn with Zr

Superconducting radio frequency (SRF) cavities are essential elements of many modern-day particle accelerators such as, European XFEL (DESY), LCLS II-HE (SLAC) and PIP II (Fermilab). Nb$_3$Sn superconducting material promises significant potential to exceed the performance of conventional niobium based SRF cavities. We aim to advance the ongoing R$&$D efforts to achieve Nb$_3$Sn coated cavities with high material quality. In this work, we have developed to achieve a route for effectively reducing the intrinsic defects in magnetron sputter coated Nb$_3$Sn SRF cavities and eventually improve the overall RF performance. We have observed that Zr is mainly being incorporated as ZrO$_2$ precipitates of average dimensions ranging from 20-100nm. By increasing the concentration of Zr, we have three major effects in the physical properties. Firstly, we noted that the density of the surface and bulk voids as well as their average dimensions are dramatically reduced on increasing the Zr content in Nb$_3$Sn. These surface voids are believed to be detrimental to cavity applications due to increase the local dissipation of electric and magnetic fields. These results indicate that inclusion of Zr in Nb$_3$Sn sputtered coating will improve the material quality and might help to reduce the overall RF power dissipation. Secondly, we observed that increasing Zr concentration from 0 to 2.4% substantially improves both superconducting transition temperature (Tc) and upper critical magnetic field (Hc2). However, on further increasing the Zr concentration to 24%, we noticed a small decrement in the Hc2 value. These results infer that the increase in Zr concentration up to an optimal concentration will be beneficial to enhance the superconducting properties. Increase in Tc promises lesser RF losses and improvement in accelerating gradient, whereas the increase in Hc2 suggests more efficient flux pinning which could give rise to high quality factors in presence of multi-Tesla magnetic field. Additionally, we also observed that increasing Zr concentration possibly prevents the oxygen diffusion and leads to thinner formation of primary surface oxide (Nb$_2$O$_5$ and SnO). This study gives a route to tune Zr fraction in Nb3Sn to modify the physical properties that control the high field performance of Nb3Sn RF cavities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

The Effects of Manufacturing Techniques on Neutron-Irradiated C26M Mechanical Properties

Nuclear energy provides 13% of the total energy produced globally. To further improve the safety and reliability of nuclear reactors material challenges need to be successfully resolved. C26M/FeCrAl alloy systems can improve the safety and reliability of current Generation III reactors due to the potential benefits of a stable passivation layer from the Al, which can protect against corrosion, and promising mechanical performance at boiling- and light-water reactor temperatures. However, information is limited on how manufacturing techniques affect the mechanical performance of C26M in neutron-irradiated environments. In this research, C26M specimens were manufactured using three techniques and then irradiated at the Advanced Test Reactor at Idaho National Laboratory. This research aims to bridge this gap by investigating how the manufacturing techniques affects the mechanical performance of irradiated C26M at Generation III reactor relevant temperatures.

36 - MATERIALS SCIENCE↗
DOE OSTI2022

Time-dependent Hamiltonian Simulation of Highly Oscillatory Dynamics and Superconvergence for Schrödinger Equation

We propose a simple quantum algorithm for simulating highly oscillatory quantum dynamics, which does not require complicated quantum control logic for handling time-ordering operators. To our knowledge, this is the first quantum algorithm that is both insensitive to the rapid changes of the time-dependent Hamiltonian and exhibits commutator scaling. Our method can be used for efficient Hamiltonian simulation in the interaction picture. In particular, we demonstrate that for the simulation of the Schrödinger equation, our method exhibits superconvergence and achieves a surprising second order convergence rate, of which the proof rests on a careful application of pseudo-differential calculus. Numerical results verify the effectiveness and the superconvergence property of our method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Cosmological Constraints from Combining Photometric Galaxy Surveys and Gravitational Wave Observatories

Spatial variations in survey properties due to selection effects generate substantial systematic errors in large-scale structure measurements in optical galaxy surveys on very large scales. On such scales, the statistical sensitivity of optical surveys is also limited by their finite sky coverage. By contrast, gravitational wave (GW) sources appear to be relatively free of these issues, provided the angular sensitivity of GW experiments can be accurately characterized. We quantify the expected cosmological information gain from combining the forecast LSST 3$\times$2pt analysis (combination of three 2-point correlations of galaxy density and weak lensing shear fields) with the large-scale auto-correlation of GW sources from proposed next-generation GW experiments. We find that in $\Lambda$CDM and $w$CDM models, there is no significant improvement in cosmological constraints from combining GW with LSST 3$\times$2pt over LSST alone, due to the large shot noise for the former; however, this combination does enable a $\sim6\%$ constraint on the linear galaxy bias of GW sources. More interestingly, the optical-GW data combination provides tight constraints on models with primordial non-Gaussianity (PNG), due to the predicted scale-dependent bias in PNG models on large scales. Assuming that the largest angular scales that LSST will probe are comparable to those in Stage III surveys ($\ell_{\rm min}\sim50$), the inclusion of next-generation GW measurements could improve constraints on the PNG parameter $f_{\rm NL}$ by up to a factor of $\simeq6.6$ compared to LSST alone, yielding $\sigma(f_{\rm NL})=8.5$. These results assume the expected capability of a network of Einstein Telescope-like GW observatories, with a detection rate of $10^6$ events/year. We investigate the sensitivity of our results to different assumptions about future GW detectors as well as different LSST analysis choices.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Simulating Fracture Sealing by Granular LCM Particles in Geothermal Drilling

Lost circulation occurs when the returned fluid is less than what is pumped into the well due to loss of fluid to pores or fractures. A lost-circulation event is a common occurrence in a geothermal well. Typical geothermal reservoirs are often under-pressured and have larger fracture apertures. A severe lost-circulation event is costly and may lead to stuck pipe, well instability, and well abandonment. One typical treatment is adding lost-circulation materials (LCMs) to seal fractures. Conventional LCMs fail to properly seal fractures because their mechanical limit is exceeded at elevated temperatures. In this paper, parametric studies in numerical simulations are conducted to better understand different thermal effects on the sealing mechanisms of LCMs. The computational fluid dynamics (CFDs) and the discrete element method (DEM) are coupled to accurately capture the true physics of sealing by granular materials. Due to computational limits, the traditional Eulerian–Eulerian approach treats solid particles as a group of continuum matter. With the advance of modern computational power, particle bridging is achievable with DEM to track individual particles by modeling their interactive forces between each other. Particle–fluid interactions can be modeled by coupling CFD algorithms. Fracture sealing capability is investigated by studying the effect of four individual properties including fluid viscosity, particle size, friction coefficient, and Young’s modulus. It is found that thermally degraded properties lead to inefficient fracture sealing.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Effect of Part Size, Displacement Rate, and Aging on Compressive Properties of Elastomeric Parts of Different Unit Cell Topologies Formed by Vat Photopolymerization Additive Manufacturing

Due to its ability to achieve geometric complexity at high resolution and low length scales, additive manufacturing (AM) has increasingly been used for fabricating cellular structures (e.g., foams and lattices) for a variety of applications. Specifically, elastomeric cellular structures offer tunability of compliance as well as energy absorption and dissipation characteristics. However, there are limited data available on compression properties for printed elastomeric cellular structures of different designs and testing parameters. In this work, the authors evaluate how unit cell topology, part size, the rate of compression, and aging affect the compressive response of polyurethane-based simple cubic, body-centered, and gyroid structures formed by vat photopolymerization AM. Finite element simulations incorporating hyperelastic and viscoelastic models were used to describe the data, and the simulated results compared well with the experimental data. Of the designs tested, only the parts with the body-centered unit cell exhibited differences in stress–strain responses at different part sizes. Of the compression rates tested, the highest displacement rate (1000 mm/min) often caused stiffer compressive behavior, indicating deviation from the quasi-static assumption and approaching the intermediate rate response. The cellular structures did not change in compression properties across five weeks of aging time, which is desirable for cushioning applications. This work advances knowledge on the structure–property relationships of printed elastomeric cellular materials, which will enable more predictable compressive properties that can be traced to specific unit cell designs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Compact Structures of Massive z ~ 0.7 Post-starburst Galaxies in the ${\bf{SQuIGG}}\vec{{\boldsymbol{L}}}{\bf{E}}$ Sample

We present structural measurements of 145 spectroscopically selected intermediate-redshift (z ~ 0.7), massive (M $\star$ ~ 10 11 M ⊙ ) post-starburst galaxies from the ${\bf{SQuIGG}}\vec{{\boldsymbol{L}}}{\bf{E}}$ sample measured using wide-depth Hyper Suprime-Cam i-band imaging. This deep imaging allows us to probe the sizes and structures of these galaxies, which we compare to a control sample of star-forming and quiescent galaxies drawn from the LEGA-C Survey. We find that post-starburst galaxies systematically lie ~0.1 dex below the quiescent mass–size (half-light radius) relation, with a scatter of ~0.2 dex. This finding is bolstered by nonparametric measures, such as the Gini coefficient and the concentration, which also reveal these galaxies to have more compact light profiles than both quiescent and star-forming populations at similar mass and redshift. The sizes of post-starburst galaxies show either negative or no correlation with the time since quenching, such that more recently quenched galaxies are larger or similarly sized. This empirical finding disfavors the formation of post-starburst galaxies via a purely central burst of star formation that simultaneously shrinks the galaxy and shuts off star formation. We show that the central densities of post-starburst and quiescent galaxies at this epoch are very similar, in contrast with their effective radii. The structural properties of z ~ 0.7 post-starburst galaxies match those of quiescent galaxies that formed in the early universe, suggesting that rapid quenching in the present epoch is driven by a similar mechanism to the one at high redshift.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

BASS. XXXIII. Swift-BAT Blazars and Their Jets through Cosmic Time

We derive the most up-to-date Swift-Burst Alert Telescope (BAT) blazar luminosity function in the 14–195 keV range, making use of a clean sample of 118 blazars detected in the BAT 105 month survey catalog, with newly obtained redshifts from the BAT Active Galatic Nucleus Spectroscopic Survey. We determine the best-fit X-ray luminosity function for the whole blazar population, as well as for flat-spectrum radio quasars (FSRQs) alone. The main results are: (1) at any redshift, BAT detects the most luminous blazars, above any possible break in their luminosity distribution, which means we cannot differentiate between density and luminosity evolution; (2) the whole blazar population, dominated by FSRQs, evolves positively up to redshift z ~ 4.3, confirming earlier results and implying lower number densities of blazars at higher redshifts than previously estimated. The contribution of this source class to the cosmic X-ray background at 14–195 keV can range from 5%–18%, while possibly accounting for 100% of the MeV background. We also derived the average 14 keV–10 GeV spectral energy distribution for BAT blazars, which allows us to predict the number counts of sources in the MeV range, as well as the expected number of high-energy (>100 TeV) neutrinos. A mission like COSI will detect 40 MeV blazars, of which two may have coincident neutrino detections. Finally, taking into account beaming selection effects, the distribution and properties of the parent population of these extragalactic jets are derived. We find that the distribution of viewing angles is quite narrow, with most sources aligned within <5° of the line of sight. Moreover, the average Lorentz factor, $\langle$Γ$\rangle$ = 8–12, is lower than previously suggested for these powerful sources.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Constraints on Nonthermal Pressure at Galaxy Cluster Outskirts from a Joint SPT and XMM-Newton Analysis

We present joint South Pole Telescope and XMM-Newton observations of eight massive galaxy clusters (0.8–2 × 10$^{15}$ M$_{⊙}$) spanning a redshift range of 0.16–0.35. Employing a novel Sunyaev–Zel’dovich + X-ray fitting technique, we effectively constrain the thermodynamic properties of these clusters out to the virial radius. The resulting best-fit electron density, deprojected temperature, and deprojected pressure profiles are in good agreement with previous observations of massive clusters. For the majority of the cluster sample (five out of eight clusters), the entropy profiles exhibit a self-similar behavior near the virial radius. We further derive hydrostatic mass, gas mass, and gas fraction profiles for all clusters up to the virial radius. Comparing the enclosed gas fraction profiles with the universal gas fraction profile, we obtain nonthermal pressure fraction profiles for our cluster sample at >0.5R$_{500}$, demonstrating a steeper increase between R$_{500}$ and R$_{200}$ that is consistent with the hydrodynamical simulations. Our analysis yields nonthermal pressure fraction ranges of 8%–28% (median: 15% ± 11%) at R$_{500}$ and 21%–35% (median: 27% ± 12%) at R$_{200}$. Notably, weak-lensing mass measurements are available for only four clusters in our sample, and our recovered total cluster masses, after accounting for nonthermal pressure, are consistent with these measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The impact of cloud microphysics and ice nucleation on Southern Ocean clouds assessed with single-column modeling and instrument simulators

Abstract. Supercooled liquid clouds are common at higher latitudes (especially over the Southern Ocean) and are critical for constraining climate projections. We take advantage of the Macquarie Island Cloud and Radiation Experiment (MICRE) to perform an analysis of observed and simulated cloud processes over the Southern Ocean in a region and season dominated by supercooled liquid clouds. Using a single-column version of the European Centre for Medium-Range Weather Forecasts (ECMWF) Integrated Forecast System (IFS), we compare two different cloud microphysical schemes to ground-based observations of cloud, precipitation, and radiation over a 2.5-month period (1 January–17 March 2017). Both schemes are able to reproduce aspects of the cloud and radiation observations during MICRE to within the uncertainty of the data when the thermodynamic profile is prescribed with relaxation. There are differences in water mass and representation of reflectivity between the schemes. A sensitivity study of the cloud microphysics schemes, one a bulk one-moment scheme and the other a two-moment scheme with prediction of mass and number, indicates that several key processes create differences between the schemes. Surface radiative fluxes and total water path are highly sensitive to the formation and fall speed of precipitation. The prediction of hydrometeor number with the two-moment scheme yields a better comparison with observed reflectivity and radiative fluxes, despite predicting higher liquid water contents than observed. With the two-moment scheme, we are also able to test the sensitivity of the results to the input of liquid cloud condensation nuclei (CCN) and ice nuclei (IN). The cloud properties and resulting radiative effects are found to be sensitive to the CCN and IN concentrations. More CCN and IN increase liquid and ice water paths, respectively. Thus, both the dynamic environment and aerosols, integrated through the cloud microphysics, are important for properly representing Southern Ocean cloud radiative effects.

58 GEOSCIENCES↗
DOE OSTI2020

Comprehensive Land Use and Environmental Stewardship

Comprehensive Land Use and Environmental Stewardship (CLUES) Report serves as a summary document of the land use and environmental stewardship activities occurring on the Idaho National Laboratory (INL) Site (Desert) and the Research and Education Campus (REC) within Idaho Falls. Land and facility use planning and decisions at the INL Site are guided by a comprehensive planning process in accordance with the United States (U.S.) Department of Energy (DOE) Order 430.1C, “Real Property Asset Management,” which states "Establish a data-driven, risk-informed, performance-based approach to the life-cycle management of real property assets that aligns the real property portfolio with DOE mission needs; acquire, manage, positively account for, and dispose of real property assets in a safe, secure, cost-effective, and sustainable manner; and ensure the real property portfolio is appropriately sized, aligned, and in the proper condition to support efficient mission execution." Land use planning, like Campus Master Planning and 5-Year Facility Planning, provides a means for better, more sustainable use of the INL Site in a coordinated effort to ensure current and future mission needs are met, including acquisition, recapitalization, maintenance, disposition, real property utilization and long-term stewardship. This document and all functions of INL are guided by the DOE Vision for INL and the INL Mission and builds on the baseline established in the FY 2015 CLUES Report. However, it delivers a revised structure with focus on new resource management zones, which provide organization of key management considerations and access restrictions to optimize land use and environmental stewardship. A new set of thematic Guiding Principles presented in this report provide the intent and sustainable management direction to protect the INL Site natural environment. They demonstrate that the mission and vision of DOE and INL can be realized with inclusion of first of a kind technology, private sector development, and globally recognized testing and demonstration. This CLUES Report encourages comprehensive management decision-making with additional resource discussions for sustainability, the built environment, and the ecological landscape at the INL Site. Enhanced resource considerations and trends emphasize the importance of air, land use, environmental, subsurface, and cultural resources. The INL Site supports exceptional and interdependent resources. A diversity of bat species are accommodated by culturally significant caves distributed around the Site. Big game species like elk, deer, and moose seek vegetation communities which are protected by long-term stewardship and monitoring programs.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

A Novel Approach to Simulate Realistic Concrete Microstructures under Irradiation

The concrete biological shield of light water reactors is exposed to high neutron and gamma irradiation doses in the long term. Irradiation deteriorates the physical and mechanical properties of concrete. Such effects need to be investigated to predict the concrete’s performance in the event of a lifetime extension of a nuclear power plant. This work combines high-resolution characterization techniques with fast-Fourier transform (FFT)-based 2-D simulations to evaluate the radiation-induced volumetric expansion (RIVE) and damage in concrete microstructures under neutron irradiation. Two concrete microstructures from samples provided by the Japan Concrete Aging Management Program (JCAMP) were characterized using micro x-ray fluorescence (mXRF) to obtain elemental intensity maps, and energy-dispersive x-ray spectroscopy to complement mXRF with local elemental information for Na. Minerals and cement paste are then identified based on the elemental composition to produce high-resolution phase maps, resulting in a more accurate representation of the microstructures compared to previous work. Simulations of radiation-induced volumetric expansion (RIVE), creep, and damage in JCAMP concrete use the fast Fourier transform (FFT)-based code Microstructure Oriented Scientific Analysis of Irradiated Concrete (MOSAIC) combined with the irradiated minerals, aggregates, and concrete (IMAC) database, which contains mineral-specific RIVE models. Overall, the simulation results are in fair agreement with experimental data.

Cheniour, Amani↗