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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Microstructural evolution and hardness changes in ion irradiated nickel-based Haynes 282 superalloy

This study investigated the crucial aspects of thermal and irradiation stability in precipitation hardened Haynes 282 Ni-based superalloy. The Haynes 282 Ni-based alloy was irradiated by 8 MeV Ni 3+ ions to assess its resistance to phase instabilities and mechanical property alterations. The mid-range doses (at a depth of ∼1 µm) were 1 and 10 displacements per atom (dpa) at temperatures of 600°C and 750°C. Nanoindentation tests provided insights into bulk equivalent hardness of the irradiated and pristine regions, while scanning transmission electron microscopy (STEM) and energy dispersive X-ray spectroscopy (EDS) were used to examine the microstructural evolution of irradiation-induced defects and γ′ -Ni 3 (Al, Ti) precipitates and defect structure under irradiation. These precipitates, with an average diameter of 29 nm and a number density of 5 x 10 21 /m 3 , acted as robust dispersion strengthening agents with high radiation point defect sink strength. Remarkably, irradiation did not significantly alter the size or number density of the γ′ precipitates, indicating exceptional thermal stability and radiation resistance of these precipitates at the examined conditions. Radiation-induced dislocation loops were observed at 600°C, albeit without a substantial impact on mechanical properties due to the dominance of γ′ precipitates on the overall alloy strength. The superior stability of γ′ precipitates observed in this study contrasts with several previous research findings on Ni-based alloys that reported poor precipitate stability. Plausible reasons for this difference are discussed. Moreover, this work explicitly outlines a physically grounded approach to ensure accurate microstructure-hardness correlations and clarifies the hardening model by addressing common misapplications of superposition in prior studies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Proposed Common Model of Multi-phase Strength and Equation of State for a Tri-laboratory Collaboration (Working Draft 1.1)

The proposed simple common model for multiphase strength and EoS (CMMP) is meant to be sufficiently simple that each of the collaborating labs can share in a common starting point. Another objective is to start with relatively simple assumptions, which will not necessarily capture details of the physical processes, and incrementally add complexity in order to identify the minimal-needed technical detail. Through this co-evolution of model and experiment, we will better learn the importance of various theoretical approximations and where to invest future resources in experiment and model development. This simple framework is based on pressure and temperature equilibrium of all co-existing phases combined with deviatoric stress averaging through a volume fraction weighted ow stress and a volume fraction weighted shear modulus. Implementations of the framework based on equilibrium phase fractions (i.e. instantaneous kinetic rate) and for finite rate transition kinetics are proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

JOINT APPOINTEE: Evolution of ferroelectric properties in SmxBi1-xFeO3 via automated Piezoresponse Force Microscopy across combinatorial spread libraries

Combinatorial spread libraries offer a innovative approach to explore the evolution of material properties over broad concentration, temperature, and growth parameter spaces. However, traditional limitation of this approach is the requirement for the read-out of functional properties across the library. Here we develop automated Piezoresponse Force Microscopy (PFM) for the exploration of combinatorial spread libraries and demonstrate its application in the SmxBi1-xFeO3 system with the ferroelectric-antiferroelectric morphotropic phase boundary. This approach relies on the synergy of the quantitative nature of PFM and the implementation of automated experiments that allow PFM-based sampling over macroscopic samples. The concentration dependence of pertinent ferroelectric parameters has been determined and used to develop the mathematical framework based on Ginzburg-Landau theory describing the evolution of these properties across the concentration space. We pose that a combination of automated scanning probe microscope and combinatorial spread library approach will emerge as an efficient research paradigm to close the characterization gap in the high-throughput materials discovery. We make the data sets open to the community and hope that this will stimulate other efforts to interpret and understand the physics of these systems.

Automated Microscopy, Combinatorial Library, Ferro↗
DOE OSTI2020

Physical, numerical, and computational challenges of modeling neutrino transport in core-collapse supernovae

The proposal that core collapse supernovae are neutrino driven is still the subject of active investigation more than 50 years after the seminal paper by Colgate and White. The modern version of this paradigm, which we owe to Wilson, proposes that the supernova shock wave is powered by neutrino heating, mediated by the absorption of electron-flavor neutrinos and antineutrinos emanating from the proto-neutron star surface, or neutrinosphere. Neutrino weak interactions with the stellar core fluid, the theory of which is still evolving, are flavor and energy dependent. The associated neutrino mean free paths extend over many orders of magnitude and are never always small relative to the stellar core radius. Thus, neutrinos are never always fluid like. Instead, a kinetic description of them in terms of distribution functions that determine the number density of neutrinos in the six-dimensional phase space of position, direction, and energy, for both neutrinos and antineutrinos of each flavor, or in terms of angular moments of these neutrino distributions that instead provide neutrino number densities in the four-dimensional phase-space subspace of position and energy, is needed. In turn, the computational challenge is twofold: (i) to map the kinetic equations governing the evolution of these distributions or moments onto discrete representations that are stable, accurate, and, perhaps most important, respect physical laws such as conservation of lepton number and energy and the Fermi–Dirac nature of neutrinos and (ii) to develop efficient, supercomputer-architecture-aware solution methods for the resultant nonlinear algebraic equations. In this review, we present the current state of the art in attempts to meet this challenge.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Localized corrosion at nm-scale hardening precipitates in Al-Cu-Li alloys

The localized corrosion of Li-containing nm hardening precipitates in the 3rd generation of Al-Cu-Li alloys was investigated based on a quasi in situ approach by sequentially exposing the material to NaCl solution and characterizing the structural, chemical, and electrochemical evolution at atomic scale using electron microscopy, spectroscopy, 3D tomography, electrochemical measurements, and DFT calculations. Localized corrosion of Al 7.5 Cu 4 Li (TB phase) initiated along {001} family of planes through the dealloying of Al and Li due to a low surface work function. Cu was enriched along the Cu (110) // T B (011) // Al (100) orientations on and around corroded T B precipitates. No strong galvanic interactions were observed at the T B and Al matrix interface due to the formation of a Li-C-O rich passivation layer during electrolyte exposure. Similarities and differences between T B and other common Al-Cu-Li precipitates (Al 2 CuLi, Al 6 CuLi 3 , and Al 3 Li) with respect to corrosion are discussed. Overall, the reported corrosion mechanism can assist in the assessment of the localized corrosion susceptibility of precipitation-hardened Al alloys and assist in the design of new alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

From solid surfactants to micromotors: An overview of the synthesis and applications of heterogeneous particles

Colloid science has classically concerned itself with the investigation of the properties of dispersed phases in a bulk medium. This has led to the development of a rich amount of chemistry, physics, and engineering that have facilitated the evolution and maturation of this field. One of the many developments made over the last 30 years is the introduction of particles that are heterogeneous in chemistry and shape. These heterogeneities can introduce behaviors that are not achievable in homogeneous systems and that are specific to the type and class of nonuniformity. This has led to the development of numerous technologies, two of which are Janus micromotors and solid surfactants. Here, this review aims to familiarize the reader with the field of heterogeneous particles. We begin with an overview of various synthetic methods to produce colloidal particles that are heterogeneous in chemistry and shape. We then discuss their use as solid surfactants and autonomous micromotors. We then close by summarizing and providing a future perspective on the field.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Optical spectroscopy and modeling of uranium gas-phase oxidation: Progress and perspectives

We report that studies related to U gas-phase oxidation through plasma- and thermo-chemistry are important for many fields, including environmental monitoring, forensic analysis, debris analysis in a weapon detonation event, and nucleation physics. Recently, significant efforts have been made to understand the chemical pathways involved in the progression from U atoms to diatoms (UO) and polyatomic molecules (UxOy), employing optical spectroscopy tools and computational modeling. In many studies, laser ablation of U or a U-containing flow reactor are used as a highly resource-efficient, repeatable, tunable, and lab-scale testbed for studying gas-phase oxidation in U plasmas. The spectroscopic analysis of high-temperature gas-phase oxidation of U is challenging due to the congested U spectra, resolution limitations of instrumentation, and the numerous chemical reaction pathways possible. This article focuses on the current understanding and challenges related to studying U plasma chemistry, specifically U gas-phase oxidation and molecular formation, via optical spectroscopy of plasmas and associated computational and spectral modeling. The physical and chemical processes involved in the evolution from U atoms to U oxide molecules to nanoparticles and agglomerates (i.e., debris) are discussed in the context of optical spectroscopic studies. The article concludes by highlighting opportunities for future research efforts based on existing knowledge published in the literature.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Cation Disorder of ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$ in Super‐Earth Mantles

Understanding the mineralogy of exoplanets is essential for unraveling their interior structures, dynamics, and evolution. For large super-Earths, the post-post spinel ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$, one of the major mantle phases, may undergo the order-disorder transition (ODT) at high temperatures. However, the ODT phase boundary of ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$ has not been rigorously constrained. Additionally, fundamental thermodynamic properties of the disordered ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$ remain poorly investigated. Here, we develop a unified machine learning potential (MLP) for ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$ of ab initio accuracy under super-Earth mantle conditions. With the efficient MLP, we extensively calculate the free energy of post-post spinel ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$ via the thermodynamic integration method. The results are used to constrain the ODT phase boundary. Furthermore, we report the P-V-T equation of state and Grüneisen parameters for post-post spinel ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$ across various degrees of disorder. These thermodynamic properties are further applied to update the adiabatic thermal profiles and the mass-radius relation of super-Earths.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multi-decadal variation of ENSO forecast skill since the late 1800s

Diagnosing El Niño-Southern Oscillation (ENSO) predictability within operational forecast models is hindered by computational expense and the need for initialization with three-dimensional fields generated by global data assimilation. We instead examine multi-year ENSO predictability since the late 1800s using the model-analog technique, which has neither limitation. We first draw global coupled model states from pre-industrial control simulations, from the Coupled Model Intercomparison Project Phase 6, that are chosen to initially match observed monthly sea surface temperature and height anomalies in the Tropics. Their subsequent 36-month model evolution are the hindcasts, whose 20th century ENSO skill is comparable to twice-yearly hindcasts generated by a state-of-the-art European operational forecasting system. Despite the so-called spring predictability barrier, present throughout the record, there is substantial second-year ENSO skill, especially after 1960. Overall, ENSO exhibited notably high values of both amplitude and skill towards the end of the 19th century, and again in recent decades.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Simulating Charm Quarks in IP-Glasma Initial Stage and Quark-Gluon Plasma: A Hybrid Approach for charm quark phenomenology

We present phenomenological findings on charm quark transport while including its energy loss in both pre-equilibrium and hydrodynamic stages of the evolution. We employed the MARTINI event generator for the production and evolution of heavy quarks in the relativistic heavy-ion collisions. The sensitivity of the heavy meson nuclear modification factor and flow coeffcient to the early stage of heavy-ion collisions and bulk medium evolution is analyzed for Pb+Pb collisions at 5.02 TeV. Our study provides insights into the interaction strength of charm quarks during the early phase and within the quark-gluon plasma.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Attosecond time delay in atomic photoionization: Angular-dependent transition from dipole to quadrupole and spin-flip dynamics

The angular distribution of attosecond Wigner time delay has been investigated including both quadrupole and relativistic effects using the relativistic-random-phase approximation that is based on the Dirac equation and includes significant aspects of many-body correlations. Here the results show a dramatic evolution of the time delay from (essentially nonrelativistic) dipole to quadrupole and spin-flip dynamics as a function of angle, thereby providing a venue for studying these interactions at the attosecond level.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Confinement of many-body Bethe strings

Based on the Bethe ansatz approach and inelastic neutron scattering experiments, we reveal the evolution of confinement of many-body Bethe strings in ordered regions of the quasi-one-dimensional antiferromagnet YbAlO 3 . In the antiferromagnetic phase, the spin dynamics is dominated by confined length-1 Bethe strings, whose dominancy in the high-energy branch of the excitation spectrum yields to confined length-2 Bethe strings when the material is tuned to the spin-density-wave phase. In the thermal-induced disordered region, the confinement effect disappears, and the system restores the conventional quantum integrable physics of the one-dimensional Heisenberg model. Finally, our results establish a unified picture based on a Bethe string for the spin dynamics in different magnetic phases of YbAlO 3 , and thus provide profound insight into many-body quantum magnetism.

1-dimensional spin chains↗
DOE OSTI2023

Inclusive jet and hadron suppression in a multistage approach

We present a new study of jet interactions in the quark-gluon plasma created in high-energy heavy-ion collisions, using a multistage event generator within the jetscape framework. We focus on medium-induced modifications in the rate of inclusive jets and high transverse momentum (high-p T ) hadrons. Scattering-induced jet energy loss is calculated in two stages: a high virtuality stage based on the matter model, in which scattering of highly virtual partons modifies the vacuum radiation pattern, and a second stage at lower jet virtuality based on the LBT model, in which leading partons gain and lose virtuality by scattering and radiation. Coherence effects that reduce the medium-induced emission rate in the matter phase are also included. The TRENTO model is used for initial conditions, and the (2 + 1)dimensional VISHNU model is used for viscous hydrodynamic evolution. Jet interactions with the medium are modeled via 2-to-2 scattering with Debye screened potentials, in which the recoiling partons are tracked, hadronized, and included in the jet clustering. Holes left in the medium are also tracked and subtracted to conserve transverse momentum. Calculations of the nuclear modification factor (R AA ) for inclusive jets and high-p T hadrons are compared to experimental measurements at the BNL Relativistic Heavy Ion Collider (RHIC) and the CERN Large Hadron Collider (LHC). Within this framework, we find that with one extra parameter which codifies the transition between stages of jet modification—along with the typical parameters such as the coupling in the medium, the start and stop criteria, etc.—we can describe these data at all energies for central and semicentral collisions without a rescaling of the jet transport coefficient q.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

A stoichiometrically conserved homologous series with infinite structural diversity

Here, we describe a compositionally guided structural evolution within a stoichiometrically conserved framework, BaSbQ 3 (Q = Te 1−x S x ), where each value of x gives rise to a distinct phase. The fundamental building blocks, A 1 (BaSbSTe 2 ) and B n (Ba n Sb n S n−1 Te 2n+1 ), were composed of modular double rocksalt slabs stacked with functional polytelluride zigzag chains, with each phase differing only in the size and assembly of these blocks. Ten compounds were synthesized that maintained a coherent chemical identity that arose from this isovalent, isoelectronic substitution of Te and S. We envision that the phase formation at a molecular level unfolds in stages of extension, termination, and assembly and propose a design concept of “anionic disparity,” where phase homologies and polytelluride hierarchical networks can be controlled by leveraging differences in anion electron affinity and sizes.

Zhao, Hengdi [Argonne National Laboratory (ANL), A↗
DOE OSTI2020

Understanding the Applicability of Gas/Particle Partitioning Theory to SOA using Novel Chemically-Speciated Partitioning Measurements (Final Report)

The main objective of this research grant project was to investigate the physical-chemical processes and properties of particles and partitioning gases that influence gas/particle (G/P) partitioning and timescales for equilibration, to directly determine the conditions under which equilibrium G/P partitioning theory can be applied to secondary organic aerosol (SOA). SOA constitutes a major component of submicron particles in the atmosphere, which have important implications for air quality, human and ecosystem health, radiation balance, and climate; however SOA formation, evolution and losses are not well understood. Use of novel on-line measurements of chemically-speciated partitioning measurements of both gas-phase and particle-phase components was a central component to advancing these scientific goals. The key approach was to conduct environmental chamber studies with systems of increasing complexity to determine G/P partitioning rates and equilibrium states for chemically-speciated SOA components. The project builds on our previous work on gas-wall partitioning that must be understood in order to study G/P partitioning in chambers, and to help extrapolate the results to be atmospherically relevant. The goal was to employ measurements and modeling to systematically determine when G/P partitioning theory accurately describes the distribution of oxidized organic compounds in the gas and aerosol phases, and when and why it does not (e.g., aerosol phase-state kinetic limitations, non-ideal mixing, phase separation, oligomer formation,), for chemical and physical conditions typically found throughout the continental boundary layer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Time at Temperature Abstract and Intern Poster

Current NRC regulations for BWR operations dictate that any occurrence reaching the point of Departure from Nucleate Boiling (DNB) disqualifies the use of the fuel rod for further reactor operation. That criteria does not account for duration of rate of the power increase, the corresponding effects on material properties or rewetting that may occur. Previous Anticipated Operational Occurrences (AOOs) show short durations power increase that may require limited amounts of heat removal. Industrial experience has shown evidence that fuel can reach dryout yet continue to safely operate in regular reactor conditions. The gap in research into such occurrences is the motivation for a series of experiments, including this current work. Time-at-Temperature experiments aim to identify and characterize the microstructural changes in Zircaloy-2 under oxygen-free high temperatures. This work uses the FlashDSC instrument to rapidly ramp up and down the temperature of a focus ion beam (FIB) prepared large area lift-out (LALO) of Zircaloy-2 at a rate of 10,000 K/s to desired values. The focus is to characterize the microstructure evolution, if any, of Zircaloy-2 that may impact its performance under typical BWR conditions. This characterization includes analyzing grain structure and size, secondary phase particle (SPPs) size, shape, composition, and location using Transmission Electron Microscopy (TEM). Further data collection and analysis is in progress including diffraction pattern indexing and 4D STEM processing. While current results focus on the testing and characterizing unirradiated material, future plans include expansion to irradiated material to explore the effects of rapid transition rates seen in DNB and dryout conditions on irradiationg damage and defect annealing.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Inference of phase field fracture models

The phase field approach to modeling fracture uses a diffuse damage field to represent cracks. This representation mollifies singularities that arise in computations with sharp interface models and some of the resultant difficulties in the mathematical and numerical treatment of fracture. Phase field fracture models have proven effective at representing crack propagation, branching, and merging. Specific formulations, beginning with brittle fracture, have also been shown to converge to classical solutions. Extensions to cover the range of material failure, including ductile and cohesive fracture, lead to an array of possible models. There exists a large body of literature focusing on this class of models and on the impact of model form on the predicted crack evolution. However, there have not been systematic studies into how optimal models may be chosen. Here, we take a first step in this direction by developing formal methods for identification of the best parsimonious model of phase field fracture given full-field data on the damage and deformation fields. We consider some of the main models that have been used for the degradation of elastic response due to damage and its propagation. Our approach builds upon Variational System Identification (VSI), a weak form variant of the Sparse Identification of Nonlinear Dynamics (SINDy). Furthermore, in this first communication we focus on synthetically generated data but we also consider central issues associated with the use of experimental full-field data, such as data sparsity and noise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Numerical Modeling of CO2 Sequestration within a Five-Spot Well Pattern in the Morrow B Sandstone of the Farnsworth Hydrocarbon Field: Comparison of the TOUGHREACT, STOMP-EOR, and GEM Simulators

The objectives of this study were (1) to assess the fate and impact of CO2 injected into the Morrow B Sandstone in the Farnsworth Unit (FWU) through numerical non-isothermal reactive transport modeling, and (2) to compare the performance of three major reactive solute transport simulators, TOUGHREACT, STOMP-EOR, and GEM, under the same input conditions. The models were based on a quarter of a five-spot well pattern where CO2 was injected on a water-alternating-gas schedule for the first 25 years of the 1000 year simulation. The reservoir pore fluid consisted of water with or without petroleum. The results of the models have numerous broad similarities, such as the pattern of reservoir cooling caused by the injected fluids, a large initial pH drop followed by gradual pH neutralization, the long-term persistence of an immiscible CO2 gas phase, the continuous dissolution of calcite, very small decreases in porosity, and the increasing importance over time of carbonate mineral CO2 sequestration. The models differed in their predicted fluid pressure evolutions; amounts of mineral precipitation and dissolution; and distribution of CO2 among immiscible gas, petroleum, formation water, and carbonate minerals. The results of the study show the usefulness of numerical simulations in identifying broad patterns of behavior associated with CO2 injection, but also point to significant uncertainties in the numerical values of many model output parameters.

STOMP↗