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DOE OSTI2023

Tunable phase structure in NaNbO 3 ceramics by grain-size effect, electric field and heat treatment

Large polarization and strain change during antiferroelectric - ferroelectric phase transition under electric field is the foundation for realizing excellent electrical properties in antiferroelectric ceramics, therefore, the adjustment of antiferroelectricity and clarification of the corresponding mechanism is the foundation for controlling electrical properties. NaNbO3 is the most complex perovskite system showing multiple antiferroelectric phases in a wide temperature range, in which the antiferroelectricity shows obvious instability with changing external and internal conditions, namely the antiferroelectric phase can be adjusted by grain-size effect, electric field and heat treatment. According to the systematical study in terms of the Rietveld refinement of synchrotron XRD and Raman, NaNbO3 exhibits a ferrielectric P21ma structure at room temperature, the ferroelectric component of which increases with decreasing grain size. Two antiferroelectric tetragonal phases exist around Curie temperature TC before the entrance of antiferroelectric R phase zone, while an antiferroelectric monoclinic phase, which can be maintained to room temperature by annealing treatment, acts as the bridge for the depolarization of the poled NaNbO3 with ferroelectric Q phase. A detailed phase diagram mainly focused on the antiferroelectric phase zones of NaNbO3 is plotted, which gives a clear understanding about the polymorphic phase transitions under different conditions. Finally, the results concluded in this work would give a clear guidance for designing high-performance NaNbO3-based lead-free ceramics from the point of structure.

36 MATERIALS SCIENCE↗

DOE OSTI2025

In-Situ Synchrotron X-Ray Diffraction of Ultrasonic Microstructural Refinement During Solidification in a Commercial Al–Si–Mg Alloy

This study reports the first use of in-situ synchrotron X-ray diffraction (SXRD) to study the effects of ultrasonic melt processing (USMP) on phase and grain size evolution during solidification in a commercial Al–Si–Mg casting alloy. USMP is a technique that, when applied to aluminum as it solidifies, can be used to refine the local microstructure of large-scale castings. Analysis of the in-situ SXRD data to estimate the average grain size of primary α-Al grains during USMP demonstrates that USMP slows the growth rate of α-Al grains and reduces grain size by 36 pct. Furthermore, there is also evidence that USMP causes the primary α-Al grains to move relative to the X-ray beam; such motion increases the probability of primary α-Al grains colliding and fragmenting. This movement becomes constrained at the onset of the Al–Si binary eutectic, suggesting that USMP ceases to effectively refine the microstructure once the Al–Si binary eutectic begins to form. Complementary laboratory-scale X-ray diffraction (XRD) data were used to correlate the lattice parameters of the α-Al and Si (D-A4) phases with temperature to estimate cooling rate during solidification. Thus, this study can guide the design of novel castings with spatially distributed fine-grained regions produced using local ultrasonic processing.

Aluminum Alloys↗

DOE OSTI2024

Numerical eigen-spectrum slicing, accurate orthogonal eigen-basis, and mixed-precision eigenvalue refinement using OpenMP data-dependent tasks and accelerator offload

Performing a variety of numerical computations efficiently and, at the same time, in a portable fashion requires both an overarching design followed by a number of implementation strategies. All of these are exemplified below as we present transitioning the PLASMA numerical library from relying on dependence-driven large tasks to achieving utilization of fine grain tasking and offload to hardware accelerators while keeping its core dependence sets: OpenMP source code pragmas and runtime for most system-level functionality and basic low-level numerical kernels provided directly by hardware vendors or open source projects with vendor contributions. We also present new algorithmic methods and their efficient parallel implementations including fine grained tasking for eigen-spectrum slicing and offload for mixed-precision eigenvalue refinement. We provide performance, scaling, and numerical results showing sizable gains over the available solutions from either the open source and vendor-provided packages.

Luszczek, Piotr↗

DOE OSTI2022

Size Ranges of Magnetic Domain States in Tetrataenite

Paleomagnetic studies of meteorites provide unique constraints on the evolution of magnetic fields in the early solar system. These studies rely on the identification of magnetic minerals that can retain stable magnetizations over ≳4.5 billion years (Ga). The ferromagnetic mineral tetrataenite (γ''-Fe 0.5 Ni 0.5 ) is found in iron, stony-iron and chondrite meteorite groups. Nanoscale intergrowths of tetrataenite have been shown to carry records of paleomagnetic fields, although the effect of magnetostatic interactions on their magnetic remanence acquisition remains to be fully understood. Tetrataenite can also occur as isolated, non-interacting, nanoscale grains in many meteorite groups, although the paleomagnetic potential of these grains is particularly poorly understood. Here, we aim to improve our understanding of tetrataenite magnetization to refine our knowledge of existing paleomagnetic analyses and broaden the spectrum of meteorite groups that can be used for future paleomagnetic studies. We present the results of analytical calculations and micromagnetic modeling of isolated tetrataenite grains with various geometries. We find that tetrataenite forms a stable single domain state at grain lengths between 6 and ~160 nm dependent on its elongation. It also possesses a magnetization resistant to viscous remagnetization over the lifetime of the solar system at 293 K. At larger grain sizes, tetrataenite's lowest energy state is a lamellar two-domain state, stable at Ga-scale timescales. Unlike many other magnetic minerals, tetrataenite does not form a single-vortex domain state due to its large uniaxial anisotropy. Our results show that single domain and two-domain tetrataenite grains carry an extremely stable magnetization and therefore are promising for paleomagnetic studies.

58 GEOSCIENCES↗

DOE OSTI2023

Multilevel atomic structural model for interstratified opal materials

The structure of opal has long fascinated scientists. It occurs in a number of structural states, ranging from amorphous to exhibiting features of stacking disorder. Opal-CT, where C and T signify cristobalite- and tridymite-like interstratification, represents an important link in the length scales between amorphous and crystalline states. However, details about local atomic (dis)order and arrangements extending to long-range stacking faults in opal polymorphs remain incompletely understood. Here, a multilevel modeling approach is reported that considers stacking states in correlation with the abundance of C and T segments as a high-level structural parameter (i.e. not each atom). Optimization accounting for inter-tetrahedral bond lengths and angles and the regularity of the silicate tetrahedra is included as lower levels of structural parameters. Together, a set of parameters with both coarse-grained and atomistic features for different levels of structural details is refined. Structural disorder at the ~10–100 Å distance scale is evaluated using experimental pair distribution function and diffraction datasets, comparing peak intensities, widths and asymmetry. Here this work presents a complete multilevel structural description of natural opal-CT and explains many of the unusual features observed in X-ray powder diffraction patterns. This modeling approach can be adopted generally for analyzing layered materials and their assembly into 3D structures.

36 MATERIALS SCIENCE↗

DOE OSTI2022

ExaSGD: 2022 Kernel Thrust Activities

The Kernel Thrust milestone ADSE22-407 covers the development of device-capable optimization algorithms and solvers technologies required by the ExaSGD project’s software stack in order to solve security-constrained alternating current optimal power flow (SC-ACOPF) problems on emerging exascale architectures. To this extent, in FY22 the main objective of the Kernel Thrust was (i) provide sparse optimization solver that runs efficiently on hardware accelerator devices (i.e., NVIDIA and AMD GPUs) to perform intra-node computations, (ii) strengthen the reliability and increase the performance of the mixed-dense sparse (MDS) solver of HiOp for deployment on the FY22 target architectures, Summit and Crusher, and (iii) increase performance by improving the mathematical algorithm and refining the parallel MPI-based implementation of the coarse-grain parallel solver HiOp-PriDec for capabilities deployment on the FY22 target architectures, Summit and Crusher. This document presents the developments and contributions done by the Kernels Thrust Team in FY22 toward completion of the above-mentioned objectives. These contributions progressed along four main development (sub)thrusts: (1) Design and implementation of a sparse optimization solver for use on hardware accelerators; (2) Improvement of the mathematical algorithm and of the parallel implementation of HiOp-PriDec to ensure readiness and efficient coarse-grain parallelism for FY23 target exascale machine; and (3) Support Software and Application Development Thrusts of the exaSGD project in their deployment of the project’s software stack on AMD- and NVIDIA-based architectures. The development of the sparse optimization solver (thrust 1 above) was new in FY22 and resulted in a new sparse solver in HiOp (available as of version 0.6). The second development thrust was a continuation of the efforts from FY21 and improved the mathematical algorithm and the communication strategy of the HiOp-PriDec solver. The last developement thrust is a large collaborative effort. Namely, the project’s teams from multiple labs (LLNL, PNNL, ORNL, and NREL) performed large-scale demonstration of the ExaSGD software stack, namely the optimization solvers of HiOp interfaced with the modeling front-end ExaGO and the stochastic sampler PowerScenarios. These demonstration efforts solved large-scale instances of the SC-ACOPF challenge problem of medium network sizes (10, 000-bus system) and large number of contingencies on Summit (NVIDIA accelerators) and Crusher (AMD accelerators) systems at ORNL.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Conformational and oligomeric states of SPOP from small-angle X-ray scattering and molecular dynamics simulations

Speckle-type POZ protein (SPOP) is a substrate adaptor in the ubiquitin proteasome system, and plays important roles in cell-cycle control, development, and cancer pathogenesis. SPOP forms linear higher-order oligomers following an isodesmic self-association model. Oligomerization is essential for SPOP’s multivalent interactions with substrates, which facilitate phase separation and localization to biomolecular condensates. Structural characterization of SPOP in its oligomeric state and in solution is, however, challenging due to the inherent conformational and compositional heterogeneity of the oligomeric species. Here, we develop an approach to simultaneously and self-consistently characterize the conformational ensemble and the distribution of oligomeric states of SPOP by combining small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations. We build initial conformational ensembles of SPOP oligomers using coarse-grained molecular dynamics simulations, and use a Bayesian/maximum entropy approach to refine the ensembles, along with the distribution of oligomeric states, against a concentration series of SAXS experiments. Our results suggest that SPOP oligomers behave as rigid, helical structures in solution, and that a flexible linker region allows SPOP’s substrate-binding domains to extend away from the core of the oligomers. Additionally, our results are in good agreement with previous characterization of the isodesmic self-association of SPOP. In the future, the approach presented here can be extended to other systems to simultaneously characterize structural heterogeneity and self-assembly.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1998

The Generation of Lighting in the Solar Nebula

The process that melted and formed the chondrules, mm-sized glassy beads within meteorites, has not been conclusively identified. Origin by lightning in the solar nebula is consistent with many features of chondrules, but no viable model of lightning has yet been advanced. We present a model demonstrating how lightning could be generated in the solar nebula which differs from previous models in three important aspects. First, we identify a new', powerful charging mechanism that is based on the differences in contact potentials between particles of different composition, a form of triboelectric charging. In the presence of fine silicate grains and fine iron metal grains, large silicate particles (the chondrules) can acquire charges of +10(exp 5) e. Second, we assume that the chondrule precursor particles are selectively concentrated in clumps 1 - 100 km in size by the turbulent concentration mechanism described by Cuzzi et al. (1996). The concentration of these highly charged particles into clumps, in a background of negatively charged metal grains, is what generates the strong electric fields. Third, we make refinements in the estimates of the breakdown electric field and the ionization rate. We calculate that electric fields large enough to trigger breakdown easily could have existed over regions large enough (approx. 100km) to generate very large discharges of electrical energy (approx. 10(exp 16)erg). The discharges would have been sufficiently energetic and frequent to have formed the chondrules. We place constraints on the generation of lightning and conclude that it could not be generated if the abundance of Al-26 in chondrules was as high as the level in the CAls. This conclusion is consistent with isotopic analyses of chondrules. This possibly implies that Al-26 was non-uniformly distributed in the solar nebula or that the chondrules formed several Myr after the CAIs.

Cuzzi, Jeffrey↗

NASA NTRS2024

Tracing Presolar Grain Populations Through Matrix Alteration Histories

Primitive meteorites preserve remnants of evolved stars as presolar grains, from asymptotic and red giant branch stars, novae and supernovae. These grains retain records of the formation mechanisms of the stellar environment from which they condensed, as well as physical and chemical processes in the interstellar medium (ISM), solar nebula and the parent bodies in which they are found. Consequently, their study can refine our understanding of the solar system and external stellar and planetary systems. However, presolar grains and their records can be altered, re-equilibrated with the surrounding matrix, and eventually lost through aqueous and thermal processing on the meteorite parent body. NanoSIMS is the most rapid and effective method for in situ identification of presolar grains via their highly anomalous isotopic ratios. Previous studies have measured variations in presolar grain populations between different matrix regions within the same meteorite thin section. However, most of these studies do not identify if there are any ties between these variations in presolar grain populations and the chemical and mineralogical differences in measured matrix regions. Therefore, the goal of this study is to determine if there is measurable variations in the degree of alteration of different matrix regions within the same thin section, and if mineralogical and chemical changes in matrix regions can be used as indicators for presolar grain preservation. Such a correlation could improve the efficiency of presolar grain identification during searches across large surface areas. To do this, we carried out coordinated scanning electron microscope (SEM) and NanoSIMS analyses, using a new SEM method which measures the ppm concentration of 100 nm to 5 μm sized Mg-, S-, Al-, C- and Ca-rich matrix grains.

presolar grains↗

DOE OSTI2023

Effect of Production Bias on Radiation-Induced Segregation in Ni-Cr Alloys

We present an in-depth investigation into the Radiation-Induced Segregation (RIS) phenomenon in Ni-Cr alloys. All the pivotal factors affecting RIS such as surface’s absorption efficiency, grain size, production bias, dose rate, temperature, and sink density were systematically studied. Through comprehensive simulations, the individual and collective impacts of these factors were analyzed, enabling a refined understanding of RIS. A notable finding was the significant influence of production bias on point defects’ interactions with grain boundaries/surfaces, thereby playing a crucial role in RIS processes. Production bias alters the neutrality of these interactions, leading to a preferential absorption of one type of point defect by the boundary and consequent establishment of distinct surface-mediated patterns of point defects. These spatial patterns further result in non-monotonic spatial profiles of solute atoms near surfaces/grain boundaries, corroborated by experimental observations. In particular, a positive production bias, signifying a higher production rate of vacancies over interstitials, drives more Cr depletion at the grain boundary. Moreover, a temperature-dependent production bias must be considered to recover the experimentally reported dependence of RIS on temperature. The severity of radiation damage and RIS becomes more pronounced with increased production bias, dose rate, and grain size, while high temperatures or sink density suppress the RIS severity. Model predictions were validated against experimental data, showcasing robust qualitative and quantitative agreements. The findings pave the way for further exploration of these spatial dependencies in subsequent studies, aiming to augment the comprehension and predictability of RIS processes in alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Co-introduction of precipitate hardening and TRIP in a TWIP high-entropy alloy using friction stir alloying

Tuning deformation mechanisms is imperative to overcome the well-known strength-ductility paradigm. Twinning-induced plasticity (TWIP), transformation-induced plasticity (TRIP) and precipitate hardening have been investigated separately and have been altered to achieve exceptional strength or ductility in several alloy systems. In this study, we use a novel solid-state alloying method—friction stir alloying (FSA)—to tune the microstructure, and a composition of a TWIP high-entropy alloy by adding Ti, and thus activating site-specific deformation mechanisms that occur concomitantly in a single alloy. During the FSA process, grains of the as-cast face-centered cubic matrix were refined by high-temperature severe plastic deformation and, subsequently, a new alloy composition was obtained by dissolving Ti into the matrix. After annealing the FSA specimen at 900 °C, hard Ni–Ti rich precipitates formed to strengthen the alloy. An additional result was a Ni-depleted region in the vicinity of newly-formed precipitates. The reduction in Ni locally reduced the stacking fault energy, thus inducing TRIP-based deformation while the remaining matrix still deformed as a result of TWIP. Our current approach presents a novel microstructural architecture to design alloys, an approach that combines and optimizes local compositions such that multiple deformation mechanisms can be activated to enhance engineering properties.

36 MATERIALS SCIENCE↗

NASA NTRS2009

From Goal-Oriented Requirements to Event-B Specifications

In goal-oriented requirements engineering methodologies, goals are structured into refinement trees from high-level system-wide goals down to fine-grained requirements assigned to specific software/ hardware/human agents that can realise them. Functional goals assigned to software agents need to be operationalised into specification of services that the agent should provide to realise those requirements. In this paper, we propose an approach for operationalising requirements into specifications expressed in the Event-B formalism. Our approach has the benefit of aiding software designers by bridging the gap between declarative requirements and operational system specifications in a rigorous manner, enabling powerful correctness proofs and allowing further refinements down to the implementation level. Our solution is based on verifying that a consistent Event-B machine exhibits properties corresponding to requirements.

Aziz, Benjamin↗

NASA NTRS1981

AgRISTARS: Foreign commodity production forecasting. The 1980 US/Canada wheat and barley exploratory experiment

The crop identification procedures used performed were for spring small grains and are conducive to automation. The performance of the machine processing techniques shows a significant improvement over previously evaluated technology; however, the crop calendars require additional development and refinements prior to integration into automated area estimation technology. The integrated technology is capable of producing accurate and consistent spring small grains proportion estimates. Barley proportion estimation technology was not satisfactorily evaluated because LANDSAT sample segment data was not available for high density barley of primary importance in foreign regions and the low density segments examined were not judged to give indicative or unequvocal results. Generally, the spring small grains technology is ready for evaluation in a pilot experiment focusing on sensitivity analysis to a variety of agricultural and meteorological conditions representative of the global environment.

Payne, R. W.↗

NASA NTRS2003

Mineralogy and Petrology of Amoeboid Olivine Inclusions in CO3 Chondrites: Relationship to Parent-Body Aqueous Alteration

Petrographic and mineralogic studies of amoeboid olivine inclusions (AOIs) in CO3 carbonaceous chondrites reveal that they are sensitive indicators of parent-body aqueous and thermal alteration. As the petrologic subtype increases from 3.0 to 3.8, forsteritic olivine (Fa(sub 0-1)) is systematically converted into ferroan olivine (Fa(sub 60-75)). We infer that the Fe, Si and O entered the assemblage along grain boundaries, forming ferroan olivine that filled fractures and voids. As temperatures increased, Fe(+2) from the new olivine exchanged with Mg(+2) from the original AOI to form diffusive haloes around low-FeO cores. Cations of Mn(+2), Ca(+2) and Cr(+3) were also mobilized. The systematic changes in AOI textures and olivine compositional distributions can be used to refine the classification of CO3 chondrites into subtypes. In subtype 3.0, olivine occurs as small forsterite grains (Fa(sub 0-1)), free of ferroan olivine. In petrologic subtype 3.2, narrow veins of FeO-rich olivine have formed at forsterite grain boundaries. With increasing alteration, these veins thicken to form zones of ferroan olivine at the outside AOI margin and within the AOI interior. By subtype 3.7, there is a fairly broad olivine compositional distribution in the range Fa(sub 63-70), and by subtype 3.8, no forsterite remains and the high-Fa peak has narrowed, Fa(sub 64-67). Even at this stage, there is incomplete equilibration in the chondrite as a whole (e.g., data for coarse olivine grains in Isna (CO3.8) chondrules and lithic clasts show a peak at Fa(sub39)). We infer that the mineral changes in A01 identified in the low petrologic types required aqueous or hydrothermal fluids whereas those in subtypes greater than or equal to 3.3 largely reflect diffusive exchange within and between mineral grains without the aid of fluids.

Chizmadia, Lysa J.↗

DOE OSTI2020

Using Complementary Methods of Synchrotron Radiation Powder Diffraction and Pair Distribution Function to Refine Crystal Structures with High Quality Parameters—A Review

Determination of the atomic-scale structures of certain fine-grained minerals using single-crystal X-ray diffraction (XRD) has been challenging because they commonly occur as submicron and nanocrystals in the geological environment. Synchrotron powder diffraction and scattering techniques are useful complementary methods for studying this type of minerals. In this review, we discussed three example studies investigated by combined methods of synchrotron radiation XRD and pair distribution function (PDF) techniques: (1) low-temperature cristobalite; (2) kaolinite; and (3) vernadite. Powder XRD is useful to determine the average structure including unit-cell parameters, fractional atomic coordinates, occupancies and isotropic atomic displacement parameters. X-ray/Neutron PDF methods are sensitive to study the local structure with anisotropic atomic displacement parameters (ADP). The results and case studies suggest that the crystal structure and high-quality ADP values can be obtained using the combined methods. The method can be useful to characterize crystals and minerals that are not suitable for single-crystal XRD.

58 GEOSCIENCES↗

NASA NTRS1977

Temperature of solid particles in colloidal plasmas in space

Lehnert (1970) has investigated the question of the relationship between the kinetic temperature and the internal temperature at which a solid coexists with a plasma in a thermal steady state. The reported investigation is a more refined version of Lehnert's preliminary analysis of this relationship. The electric potential of grains is considered along with the ambient radiation field and the grain temperatures in the thermal steady state. An illustrative calculation is conducted of the grain temperatures in the dense regions of the primordial circumsolar colloidal plasma envelope such as envisioned in the Alfven-Arrhenius model (1976) of the origin of the solar system. It is shown that under certain conditions the solid grains can coexist with the plasma phase up to fairly high plasma densities and temperatures.

De, B. R.↗

NASA NTRS1983

The 1980 US/Canada wheat and barley exploratory experiment, volume 1

The results from the U.S./Canada Wheat and Barley Exploratory Experiment which was completed during FY 1980 are presented. The results indicate that the new crop identification procedures performed well for spring small grains and that they are conductive to automation. The performance of the machine processing techniques shows a significant improvement over previously evaluated technology. However, the crop calendars will require additional development and refinements prior to integration into automated area estimation technology. The evaluation showed the integrated technology to be capable of producing accurate and consistent spring small grains proportion estimates. However, barley proportion estimation technology was not satisfactorily evaluated. The low-density segments examined were judged not to give indicative or unequivocal results. It is concluded that, generally, the spring small grains technology is ready for evaluation in a pilot experiment focusing on sensitivity analyses to a variety of agricultural and meteorological conditions representative of the global environment. It is further concluded that a strong potential exists for establishing a highly efficient technology or spring small grains.

Bizzell, R. M.↗

DOE OSTI2025

The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior

Lipid membranes are central to cellular life. Complementing experiments, computational modeling has been essential in unraveling complex lipid-biomolecule interactions, crucial in both academia and industry. The Martini model, a coarse-grained force field for efficient molecular dynamics simulations, is widely used to study membrane phenomena but has faced limitations, particularly in capturing realistic lipid phase behavior. Here, we present refined Martini 3 lipid models with a mapping scheme that distinguishes lipid tails that differ by just two carbon atoms, enhancing the structural resolution and thermodynamic accuracy of model membrane systems including ternary mixtures. The expanded Martini lipid library includes thousands of models, enabling simulations of complex and biologically relevant systems. These advancements establish Martini as a robust platform for lipid-based simulations across diverse fields.

Lipids↗