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DOE OSTI2021

Simulation of hardened cement degradation and estimation of uncertainty in predicted failure times with peridynamics

Modeling the degradation of cement-based infrastructure due to aqueous environmental conditions continues to be a challenge. In order to develop a capability to predict concrete infrastructure failure due to chemical degradation, here we created a chemomechanical model of the effects of long-term water exposure on cement paste. The model couples the mechanical static equilibrium balance with reactive–diffusive transport and incorporates fracture and failure via peridynamics (a meshless simulation method). The model includes fundamental aspects of degradation of ordinary Portland cement (OPC) paste, including the observed softening, reduced toughness, and shrinkage of the cement paste, and increased reactivity and transport with water induced degradation. This version of the model focuses on the first stage of cement paste decalcification, the dissolution of portlandite. Given unknowns in the cement paste degradation process and the cost of uncertainty quantification (UQ), we adopt a minimally complex model in two dimensions (2D) in order to perform sensitivity analysis and UQ. We calibrate the model to existing experimental data using simulations of common tests such as flexure, compression and diffusion. Then we calculate the global sensitivity and uncertainty of predicted failure times based on variation of eleven unique and fundamental material properties. We observed particularly strong sensitivities to the diffusion coefficient, the reaction rate, and the shrinkage with degradation. Also, the predicted time of first fracture is highly correlated with the time to total failure in compression, which implies fracture can indicate impending degradation induced failure; however, the distributions of the two events overlap so the lead time may be minimal. Extension of the model to include the multiple reactions that describe complete degradation, viscous relaxation, post-peak load mechanisms, and to three dimensions to explore the interactions of complex fracture patterns evoked by more realistic geometry is straightforward and ongoing.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Bridging semantics, control specifications and assessment: A library for scalable demand flexibility controls

There is growing recognition that Demand Flexibility (DF) can play a major role in enhancing grid reliability, with building control applications emerging as key enablers for DF. However, the traditional approach to deploying new control applications in buildings, including those for DF, remains largely manual and tailored to individual buildings, making it difficult to scale. While research efforts have explored semantics-driven portability, DF controls specification, and assessment approaches, these initiatives are fragmented and limited in scope. This paper proposes a novel methodology, grounded in design science research, to integrate these elements and create a comprehensive DF controls library for both industry and academia. This approach is applied to develop the Demand FLEXibility controls LIBrary using Semantics (DFLEXLIBS), an extensible open-source library that provides DF controls for HVAC systems in Python. DFLEXLIBS enables portable, easy-to-deploy controls that abstract building-specific data points, facilitating assessment across diverse buildings. DFLEXLIBS features nine different control applications, and it is successfully implemented and tested across four virtual and two real buildings, bridging the gap between semantics-driven portability, DF controls specification, and rigorous performance assessment. Its benefits are measured by a reusability ratio greater than 90% and a functional overlap ratio of around 70% for the most common functions used in the library, significantly reducing time for deploying new controls.

Controls library↗

DOE OSTI2020

ELSI — An open infrastructure for electronic structure solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. As a result, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

A multi-center quadrature scheme for the molecular continuum

We report a common way to evaluate electronic integrals for polyatomic molecules is to use Becke’s partitioning scheme (Becke and Chem, 1988) in conjunction with overlapping grids centered at each atomic site. The Becke scheme was designed for integrands that fall off rapidly at large distances, such as those approximating bound electronic states. When applied to states in the electronic continuum, however, Becke scheme exhibits slow convergence and it is highly redundant. Here, we present a modified version of Becke scheme that is applicable to functions of the electronic continuum, such as those involved in molecular photoionization and electron–molecule scattering, and which ensures convergence and efficiency comparable to those realized in the calculation of bound states. In this modified scheme, the atomic weights already present in Becke’s partition are smoothly switched off within a range of few bond lengths from their respective nuclei, and complemented by an asymptotically unitary weight. The atomic integrals are evaluated on small spherical grids, centered on each atom, with size commensurate to the support of the corresponding atomic weight. The residual integral of the interstitial and long-range region is evaluated with a central master grid. The accuracy of the method is demonstrated by evaluating integrals involving integrands containing Gaussian Type Orbitals and Yukawa potentials, on the atomic sites, as well as spherical Bessel functions centered on the master grid. These functions are representative of those encountered in realistic electron-scattering and photoionization calculations in polyatomic molecules.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Dataset of simulated vibrational density of states and X-ray diffraction profiles of mechanically deformed and disordered atomic structures in Gold, Iron, Magnesium, and Silicon

This dataset is comprised of a library of atomistic structure files and corresponding X-ray diffraction (XRD) profiles and vibrational density of states (VDoS) profiles for bulk single crystal silicon (Si), gold (Au), magnesium (Mg), and iron (Fe) with and without disorder introduced into the atomic structure and with and without mechanical loading. Included with the atomistic structure files are descriptor files that measure the stress state, phase fractions, and dislocation content of the microstructures. All data was generated via molecular dynamics or molecular statics simulations using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. This dataset can inform the understanding of how local or global changes to a materials microstructure can alter their spectroscopic and diffraction behavior across a variety of initial structure types (cubic diamond, face-centered cubic (FCC), hexagonal close-packed (HCP), and body-centered cubic (BCC) for Si, Au, Mg, and Fe, respectively) and overlapping changes to the microstructure (i.e., both disorder insertion and mechanical loading).

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2022

Transcriptional pathways linked to fetal and maternal hepatic dysfunction caused by gestational exposure to perfluorooctanoic acid (PFOA) or hexafluoropropylene oxide-dimer acid (HFPO-DA or GenX) in CD-1 mice

Per- and polyfluoroalkyl substances (PFAS) comprise a diverse class of chemicals used in industrial processes, consumer products, and fire-fighting foams which have become environmental pollutants of concern due to their persistence, ubiquity, and associations with adverse human health outcomes, including in pregnant persons and their offspring. Multiple PFAS are associated with adverse liver outcomes in adult humans and toxicological models, but effects on the developing liver are not fully described. Here we performed transcriptomic analyses in the mouse to investigate the molecular mechanisms of hepatic toxicity in the dam and its fetus after exposure to two different PFAS, perfluorooctanoic acid (PFOA) and its replacement, hexafluoropropylene oxide-dimer acid (HFPO-DA, known as GenX). Pregnant CD-1 mice were exposed via oral gavage from embryonic day (E) 1.5-17.5 to PFOA (0, 1, or 5 mg/kg-d) or GenX (0, 2, or 10 mg/kg-d). Maternal and fetal liver RNA was isolated (N = 5 per dose/group) and the transcriptome analyzed by Affymetrix Array. Differentially expressed genes (DEG) and differentially enriched pathways (DEP) were obtained. DEG patterns were similar in maternal liver for 5 mg/kg PFOA, 2 mg/kg GenX, and 10 mg/kg GenX (R2: 0.46-0.66). DEG patterns were similar across all 4 dose groups in fetal liver (R2: 0.59-0.81). There were more DEGs in fetal liver compared to maternal liver at the low doses for both PFOA (fetal = 69, maternal = 8) and GenX (fetal = 154, maternal = 93). Upregulated DEPs identified across all groups included Fatty Acid Metabolism, Peroxisome, Oxidative Phosphorylation, Adipogenesis, and Bile Acid Metabolism. Transcriptome-phenotype correlation analyses demonstrated > 1000 maternal liver DEGs were significantly correlated with maternal relative liver weight (R 2 >0.92). These findings show shared biological pathways of liver toxicity for PFOA and GenX in maternal and fetal livers in CD-1 mice. The limited overlap in specific DEGs between the dam and fetus suggests the developing liver responds differently than the adult liver to these chemical stressors. This work helps define mechanisms of hepatic toxicity of two structurally unique PFAS and may help predict latent consequences of developmental exposure.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Gallium isotopic constraints for the origin of the Earth-Moon system

Comparatively heavy isotopic compositions of moderately volatile elements (MVE) in lunar rocks have been advocated to reflect the loss of light isotopes during devolatilization processes from the Moon. In this study we present new gallium (Ga) isotope data for lunar highland rocks, with a focus on the Ferroan Anorthosite Suite (FAS). These are commonly thought to be direct crystallization products from the late lunar magma ocean (LMO) and should contain the majority of the Ga inventory of the Moon. As such, FAS rocks are crucial for identifying the processes that drove Ga isotope fractionation as well as for inferring the Ga isotopic composition of the bulk Moon. Our data reveal that FAS samples have a range in δ 71 Ga from -0.27 to 0.22‰ and are generally isotopically light in Ga compared to other lunar lithologies, but straddle values typical of terrestrial rocks. Although Ga is defined as an MVE, these Ga isotope variations do not correspond with concentrations of more volatile elements, indicating that Ga isotope variations in the FAS are not primarily controlled by devolatilization processes. Instead, the Ga isotopic compositions of bulk FAS rocks broadly correlate with the composition of plagioclase, with the calcium content of plagioclase decreasing as Ga becomes isotopically heavier. This suggests that fractionation of Ga isotopes in FAS rocks was caused by the preferential incorporation of isotopically light Ga into plagioclase during the later solidification stages of the LMO. The progressive crystallization and extraction of plagioclase forces the residual melt towards increasingly heavier Ga isotope ratios, corroborating similar conclusions derived from correlations between δ 71 and Eu* in the mare basalt suite. Using Ga isotope partitioning calculations, we demonstrate that an isotope fractionation coefficient between plagioclase and coexisting melt of -0.3 to -0.4‰ could explain the observed range of δ 71 values in FAS, mare basalt suite rocks, and KREEP. These calculations allow for a first order estimate of the Ga isotopic composition of the bulk silicate Moon prior to plagioclase fractionation and suggest it was close to the composition of the bulk silicate Earth. This would imply that the Moon did not lose a substantial fraction of its Ga inventory during accretion, consistent with new constraints from Rb-Sr isotope systematics that indicate the Moon's volatile deficit was primarily inherited from Theia. In conjunction with the overlap in non-mass-dependent isotope ratios, these collective observations could be reconciled if Theia and the proto-Earth formed in similar regions of the inner Solar System that were already volatile-depleted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Rhenium Isotope Reconnaissance of Uranium Ore Concentrates

Exploration of natural isotopic variations of the element rhenium (Re) is in its infancy, with initial studies revealing isotopic fractionation in a variety of geological materials. Here, in this work, we investigate Re isotope variation as a new geochemical tool, given its redox-sensitive properties and affinity for organic matter and sulfides. In this work, Re abundance and isotope ratio data were collected from uranium ore concentrates (UOCs) across a variety of depositional ages, locations, geologic settings, and deposit types. Ore types from which the UOC were derived include sandstone, unconformity, and quartz-pebble (QP) conglomerate. To isolate Re from the U-rich matrix of UOCs, a new purification method utilizing DGA ion exchange resin was developed. We found that UOCs exhibit a wide range of Re isotope ratios, with sandstone ore-derived UOCs having the isotopically lightest values, QP conglomerate ore-derived UOCs having the heaviest, and unconformity ore-derived UOCs in between (with some overlap with sandstone UOCs). The Re isotope ratio range observed in UOCs extends previously reported values by more than a factor of two. Industrial processing (e.g., incomplete recovery of Re from ore, contamination, fractionation during processing) may play a role in the isotopic variability in the UOCs. However, systematic differences between ore types suggest that the depositional setting is a significant factor. For nuclear forensic investigations, Re isotopic compositions combined with data from other isotopic systems provide geochemical signatures that can aid in provenance assessment of UOCs. Regardless of the specific causes for the wide range of Re isotope ratios in UOCs, these initial data indicate Re is a promising tool for nuclear forensic investigations on samples from early in the nuclear fuel cycle.

58 GEOSCIENCES↗

DOE OSTI2021

Efficient kinetic thermal inverse modeling for organic material decomposition

The prevalent use of organic materials in manufacturing is a fire safety concern, and motivates the need for predictive thermal decomposition models. A critical component of predictive modeling is numerical inference of kinetic parameters from bench scale data. Currently, an active area of computational pyrolysis research focuses on identifying efficient, robust methods for optimization. This paper demonstrates that kinetic parameter calibration problems can successfully be solved using classical gradient-based optimization. We explore calibration examples that exhibit characteristics of concern: high nonlinearity, high dimensionality, complicated schemes, overlapping reactions, noisy data, and poor initial guesses. The examples demonstrate that a simple, non-invasive change to the problem formulation can simultaneously avoid local minima, avoid computation of derivative matrices, achieve a computational efficiency speedup of 10x, and make optimization robust to perturbations of parameter components. Techniques from the mathematical optimization and inverse problem communities are employed. By re-examining gradient-based algorithms, we highlight opportunities to develop kinetic parameter calibration methods that should outperform current methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Perspective on the oil-dominated gas hydrate plugging conceptual picture as applied to transient Shut-In/Restart

Gas hydrate formation is rarely an issue during continuous production conditions. Unplanned and/or extended shut-downs comprise the majority of scenarios where overlapping concern and uncertainty for gas hydrate blockages exist. To date, most experimental studies and theoretical analysis of gas hydrate formation derive from the steady-state conceptual picture. Yet, significant distinctions induced by phase separation and prolonged cooling suggest an altered conceptual picture is required for transient shut-in/restart operations. To address this outstanding issue, this work presents a conceptual picture for the base case of a non-surface active hydrocarbon undergoing cold restart without enacted mitigation efforts. First, phase separation upon shut-in leads to the localization of gas hydrate ingredients due to fluids density differences and pipeline inclination. Cooling to the seafloor temperature, then, induces gas hydrate film formation at the hydrocarbon interface and maximizes subcooling, resulting in rapid and confined gas hydrate growth occurring upon restart. Furthermore, this ultimately leads to plugging dominated by the deposition of porous, low conversion gas hydrate masses. Direct visual observations and results from Raman spectroscopy, hydrate contact angle and film growth, micromechanical force apparatus, rocking cell, and flow loop studies support the mechanisms outlined within each step. Similar to the influence provided by the original Colorado School of Mines steady-state conceptual picture that was introduced about 15 years ago, this transient counterpart builds a foundation that could inspire new directions of hydrate research and analysis in areas where uncertainty abounds.

02 PETROLEUM↗

DOE OSTI2020

Sr-Nd-Pb isotope systematics of Australasian tektites: Implications for the nature and composition of target materials and possible volatile loss of Pb

The Australasian tektite (AAT) strewn field is the largest strewn field on the Earth with about ~10–30% coverage, both land and ocean, but a clearly identified source impact crater is absent despite the young age of AAT of ca. 790 ka. A genetic link between the Australasian tektites and their unequivocal parental materials is therefore largely impossible to establish. Nevertheless, the nature of the parental materials and the extent of volatilization can be constrained using the splash form tektites, carrying the chemical signatures of high-temperature processes, and the layered (so-called Muong Nong-type) tektites, which are less chemically homogenized and exceptionally abundant in the AAT field. New high-precision Sr, Nd and Pb isotopic measurements were obtained for a chemically and petrographically well-characterized suite of AAT, which included the Muong Nong-type (MN-AAT) with precisely known field locations in Laos and splash forms (SF-AAT) from different parts of the strewn field. Additionally, optically dark and light zones of the MN-AAT were also separately analyzed. Homogeneous ε Nd values from -11.8 to -11.2, combined with a narrow range of two-stage Nd model ages from 1.67 to 1.72 Ga for the entire AAT suite, point to a well-mixed source, in terms of REE, of the crustal segment from which the sedimentary material for tektites was ultimately derived. The Sr isotopic data largely overlap for SF-AAT and MN-AAT ( 87 Sr/ 86 Sr = 0.71636–0.72021) and indicate Paleozoic to Mesozoic sedimentary parentage. However, late Neogene to early Quaternary re-deposition and formation of a thick silt-sized sedimentary section with vertical stratification is required to comply with 10Be data. Lead isotope systematics documents at least three different components which can perhaps be represented by different mineral phases, such as feldspar, zircon, organic matter adsorbed on young sediments etc., sorted during fluvial transport and final deposition. In addition, the SF-AAT have systematically lower Pb contents than the MN-AAT, and generally show isotopically heavier Pb isotopic ratios. This is theoretically consistent with a preferential volatilization of lighter Pb isotopes during evaporation and considerably larger Pb loss from SF-AAT when compared to MN-AAT. Nevertheless, further experimental work would be necessary to unambiguously distinguish kinetic fractionation from source mixing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

The formation and evolution of the Moon’s crust inferred from the Sm-Nd isotopic systematics of highlands rocks

Ages determined for magnesian and ferroan anorthosite crustal rock suites overlap, suggesting they formed contemporaneously about 4.3–4.5 Ga. A notable exception is the Sm-Nd age previously determined on Mg-suite gabbronorite 67667 which is at least 100 Ma younger than the youngest ferroan anorthosite. New chronologic measurements of 67667 presented here yield concordant Sm-Nd and Rb-Sr mineral isochron ages of 4349 ± 31 Ma and 4368 ± 67 Ma, suggesting the sample is older than previous estimates. Furthermore, a whole rock Sm-Nd isochron of Mg-suite rocks from the Apollo 14, 15, 16, and 17 landing sites yields an age of 4348 ± 25 Ma, indicating that Mg-suite magmatism was widespread and roughly contemporaneous on the lunar nearside. Here, analysis of Sm-Nd internal isochron ages confirms that Mg-suite magmatism was restricted to a period between about 4.33 and 4.35 Ga at the Apollo 14, 15, 16, and 17 landing sites and was synchronous with magmatism at the Apollo 16 site associated with the ferroan anorthosite suite between 4.35 and 4.37 Ga. Magnesian- and ferroan anorthosite suite rocks with ages younger than ~4.33 Ga appear to have experienced slow cooling in the deep lunar interior, so that the ages record when the samples cooled below the closure temperature of the Sm-Nd isotopic system and not the time they crystallized.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Nickel-rich, volatile depleted iron meteorites: Relationships and formation processes

Ungrouped iron meteorites Tishomingo, Willow Grove, and Chinga, and group IVB iron meteorites, are Ni-rich. Similarities include enrichments of 10–100 × CI for some refractory siderophile elements, and equivalent depletions in more volatile siderophile elements. Superimposed on the overall enrichment/depletion trend, certain siderophile elements (P, W, Fe, Mo) are depleted relative to elements of similar volatility. All three ungrouped irons derive from parent bodies formed in the early Solar System. Willow Grove and Chinga are characterized by cosmic ray exposure corrected 182 W/ 184 W consistent with metal-silicate segregation on their parent bodies within 1–3 Myr of Solar System formation, within the age range determined for segregation of magmatic iron meteorite parent bodies, including group IVB irons. Tishomingo is characterized by a younger model age 4–5 Myr subsequent to Solar System formation, reflecting either late stage melting resulting from 26 Al decay, or an impact resetting. The discovery of stishovite in Tishomingo, indicating exposure to a minimum shock pressure of 8–9 GPa, is consistent with the latter. Stishovite in Tishomingo and chromite included in troilite-daubréelite in IVB irons allows oxygen isotopic composition comparison between these meteorites. Different mass independent oxygen isotopic compositions of IVB irons and Tishomingo indicate genetically distinct parent bodies. By contrast, mass independent Mo isotopic compositions overlap within analytical uncertainties, indicating a similar, carbonaceous chondrite (CC) type genetic heritage. Molybdenum and 183 W isotopic data for Chinga and Willow Grove indicate derivation from CC type parent bodies. Willow Grove shares Mo and 183 W isotopic compositions with the Ni-rich South Byron Trio (SBT) grouplet and the Milton pallasite. These Ni-rich meteorites likely formed in the same general nebular environment as other CC planetesimals, likely the outer Solar System. Highly siderophile element (HSE) abundances of Willow Grove and Tishomingo are similar to some IVB meteorites, consistent with formation by moderate degrees of fractional crystallization from initial metallic melts with low S and P, and modestly fractionated HSE. The comparable HSE abundances of Tishomingo and Willow Grove to some IVB irons, yet substantially higher Ni concentrations, indicate formation on parent bodies with lower bulk HSE abundances or HSE concentration in proportionally smaller volumes of metal. HSE abundances in Chinga are considerably lower than in IVB irons, highly fractionated, and processes responsible for these remain elusive. For IVB irons and these ungrouped irons, high temperature condensation likely dominated the enrichment and depletion of the refractory and volatile siderophile elements, respectively. Parent body degassing may have also played a role. Relative depletion of volatile siderophile elements is not, however, a universal feature of high-Ni meteorites. The SBT and Milton pallasite are Ni-rich, but less depleted in the more volatile siderophile elements. Nickel enrichment was likely driven by oxidation of Fe metal during parent body accretion or core segregation. Oxidation of the Tishomingo and Willow Grove parent bodies may have occurred at ~ IW + 1, indicated by relative Mo and W depletions due to metal/water reaction during differentiation. Late-stage reduction, indicated by the presence of Cr-bearing sulfides in Tishomingo and IVB irons, may have resulted from exhaustion of the oxidant.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Comparison of the earliest NC and CC planetesimals: Evidence from ungrouped iron meteorites

Isotope anomalies in meteorites reveal a fundamental dichotomy between Non-Carbonaceous- (NC) and Carbonaceous-type (CC) planetary bodies. Until now, this dichotomy is established for the major meteorite groups, representing about 36 distinct parent bodies. Ungrouped meteorites represent an even larger number of additional parent bodies, but whether they conform to the overall NC-CC dichotomy is unknown. Here, the genetics and chronology of 26 ungrouped iron meteorites are considered through nucleosynthetic Mo and radiogenic W isotopic compositions. Secondary cosmic ray-induced modifications of these isotope compositions are corrected using Pt isotope measurements on the same samples. We find that all of the ungrouped irons have Mo isotope anomalies within the range of the major meteorite groups and confirm the NC-CC dichotomy for Mo, where NC and CC meteorites define two distinct, subparallel s-process mixing lines. All ungrouped NC irons fall on the NC-line, which is now precisely defined for 41 distinct parent bodies. The ungrouped CC irons show scatter around the CC-line indicative of small r-process Mo heterogeneities among these samples. These r-process Mo isotope variations correlate with O isotope anomalies, most likely reflecting mixing of CI chondrite-like matrix, chondrule precursors, and Ca-Al-rich inclusions. This implies that CC iron meteorite parent bodies accreted the same nebular components as the later-formed carbonaceous chondrites. The Hf-W model ages of core formation for the ungrouped irons overlap with those of the iron meteorite groups from each reservoir and reveal a narrow age peak at ∼3.3 Ma after Ca-Al-rich inclusions for the CC irons. By contrast, the NC irons display more variable ages, including younger ages indicative of impact-induced melting events, which seem absent among the CC irons. This is attributed to the more fragile and porous nature of the CC bodies, making impact-induced melting on their surfaces difficult. The chemical characteristics of all iron meteorites together reveal slightly more oxidizing conditions during core formation for CC compared to NC irons. More strikingly, strong depletions in moderately volatile elements, typical of many iron meteorite parent bodies, predominantly occur among CC irons, for reasons that remain unclear at present.

Chondrite components↗

DOE OSTI2022

Physical and dynamical characterization of hyperbolic comet C/2017 U7 (PANSTARRS)

Here we present here a dynamical and observational study of the comet C/2017 U7 (PANSTARRS). This comet was discovered in 2017 and found to have a hyperbolic orbit. Our dynamical analysis shows that the object has probably originated in the Oort cloud, however an interstellar origin cannot be discarded. The observations were obtained in 2018 and 2019 using the Goodman High Throughput Spectrograph (GHTS) at the SOAR telescope. We obtained visible spectra covering the wavelength range of 0.5 - 0.9 μm and also images in the SDSS filters system. Both the low-resolution reflectance spectrum and the reflectance spectra derived from the SDSS filters show an atypical band at ~ 0.595 μm. We conducted a comparative study of the colors and reflectance spectra of different small body populations (e.g., comets, Centaurs, and trans-Neptunian objects or TNOs) from the literature and concluded that the spectra and the colors of this comet are atypical, showing only some overlap with those of some known members of the TNOs and Centaurs, within the large uncertainties of the measurements of those populations. It is found that the feature and overall spectral shape can be reproduced by laboratory spectra of kerite, a template for aliphatic-rich hydrocarbons that has been previously identified in NIR cometary spectra absorptions. It is tentatively proposed that the unusual spectral shape is the result of a particle size distribution of dust grains in the coma or on the surface that has arisen due to a low grain ejection velocity from the surface and large nucleus size.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Very high cycle fatigue characteristics of laser beam powder bed fused AlSi10Mg: A systematic evaluation of part geometry

This study explores the influence of geometry and part size on defect distribution, melt pool size, and mechanical characteristics in laser beam powder bed fused (LB-PBF) AlSi10Mg. Five distinct geometries—hourglass, small rod, small block, large block, and large rod—were fabricated under identical process parameters. Fully reversed ultrasonic fatigue testing, operating at a frequency of 20 kHz, was conducted to assess the very high cycle fatigue properties. The findings indicated that part geometry had a major impact on the fatigue properties of the material in the very high cycle fatigue regime. Specimens machined from large rods and large blocks had the lowest porosity and highest fatigue resistance. Microstructural analysis indicated that hourglass, small rod, and small block specimens had shallower melt pools and overlap depths compared to other geometries. This observation suggests a higher cooling rate in specimens with smaller cross-sectional areas, leading to the increased presence of entrapped gas pores and a lack of fusion defects. Understanding the relationship between part geometry and fatigue properties in LB-PBF components offers insights for optimizing design and manufacturing processes in additive manufacturing applications.

AlSi10Mg↗

DOE OSTI2024

Impacts of irregularly-distributed acidified brine flow on geo-chemo-mechanical alteration in an artificial shale fracture under differential stress

The efficacy of geological carbon sequestration is reliant on the integrity of the caprock and its resistance to physical and chemical alteration. Caprocks with high abundance of reactive carbonates like calcite are susceptible to acid-promoted dissolution and can result in structural weakening. This work investigates the effect of acidified brine flow through an artificially fractured, high-carbonate (30 % by XRD) shale under differential compressive stress. Cylindrical samples were cut in half vertically and milled to create an artificial fracture with interlocking asperities and open channels. Samples were sheared with a single applied stress in a custom flow cell housed within an industrial CT scanner. Further, either acidic (pH 4) or reservoir-simulated (pH 9.5) brine was flowed through the artificial fracture for 7–8 days under reservoir pressure and room temperature. Model simulations indicate flow mainly occurred in open channels, with limited flow between overlapping asperities. Analysis of fracture surfaces by optical and scanning electron microscopy show increased surface alteration and roughness after exposure to pH 4 versus pH 9.5 brine indicating mineral dissolution/loss, and this effect is greater in areas that receive the highest brine flows. Similarly, surface analysis by scratch testing shows fracture toughness decreases more after exposure to acidic versus reservoir-simulated brine, with the greatest alteration in areas of highest acidic brine flows. Despite weakening, no shear slip occurred. Overall, the results indicate that acidified brine can result in significant physical and geomechanical alteration of irregular fracture surfaces in shale caprock, with greatest effects in preferential flow regions.

58 GEOSCIENCES↗

DOE OSTI2026

Cross-slip and easy-glide CRSS in titanium: Theoretical predictions and in-situ TEM measurements

This study investigates the mechanics of prismatic and first-order pyramidal $\langle$a$\rangle$ slip in titanium (Ti), elucidating the physics of easy-glide and cross-slip through a combination of theory and experiments. Screw-character prismatic (Pr) dislocations in Ti are of particular interest because their complex cores can be stable or unstable, leading to activation by either cross-slip or planar glide. To investigate these mechanisms, site-specific micro tensile samples were prepared using focused ion beam (FIB) milling and mounted on a push-to-pull (PTP) device for in-situ transmission electron microscopy (TEM) tensile testing. The in-situ experiments provide direct observations of the onset of dislocation motion and the precise determination of the critical resolved shear stress (CRSS) for the activated mechanisms, and its evolution with load cycling. A comprehensive theory has been developed to predict the CRSS values for easy glide, cross-slip, and multiplication of dislocations. Predicted critical stresses for pyramidal (π)-to-Pr and reverse cross-slip agree closely with the experimental measurements. The latter cross-slip stress is a factor of two higher than that of unobstructed planar slip. The model accounts for overlapping dislocation cores and employs a Wigner-Seitz based cell to evaluate misfit energies. By combining ab initio density functional theory (DFT) with anisotropic elasticity, the framework identifies minimum energy pathways for dislocation glide, which can be intermittent and zig-zag. A simplified expression utilizing (π) and Pr Schmid factor ratios is proposed for critical stress corresponding to (π)-to-Pr cross-slip transition. The results are strongly dependent on crystal orientation, underscoring non-Schmid behavior. Overall, this study explores key critical stress parameters essential for informing higher-scale simulations of plasticity in Ti.

Critical stress↗