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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Evolution of anisotropy with saturation and its implications for the elastoplastic responses of clay rocks

Many clay rocks have distinct bedding planes. Experimental studies have shown that their mechanical properties evolve with the degree of saturation (DOS), often with higher stiffness and strength after drying. For transversely isotropic rocks, the effects of saturation can differ between the bed-normal (BN) and bed-parallel (BP) directions, which gives rise to saturation-dependent stiffness and strength anisotropy. Accurate prediction of the mechanical behavior of clay rocks under partially saturated conditions requires numerical models that can capture the evolving elastic and plastic anisotropy with DOS. In this study, we present an anisotropy framework for coupled solid deformation-fluid flow in unsaturated elastoplastic media. Here we incorporate saturation-dependent strength anisotropy into an anisotropic modified Cam-Clay (MCC) model and consider the evolving anisotropy in both the elastic and plastic responses. The model was calibrated using experimental data from triaxial tests to demonstrate its capability in capturing strength anisotropy at various levels of saturation. Through numerical simulations, we demonstrate the role of evolving stiffness and strength anisotropy in the mechanical behavior of clay rocks. Plane strain simulations of triaxial compression tests were also conducted to demonstrate the impacts of material anisotropy and DOS on the mechanical and fluid flow responses.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Experimental investigation on the effects of fabric architectures on mechanical and damage behaviors of carbon/epoxy woven composites

The mechanical behaviors and damage evolutions of carbon/epoxy woven fabric composites with three different geometries, i.e., one plain weave and two twill weave patterns with different areal densities, are studied under tensile loading. The effects of weave patterns on mechanical properties are investigated by monotonic and cyclic tension tests. Remarkable variations in stress–strain curve, Poisson’s ratio, residual strain and strain map exist in the three composites. Crimp ratio is found to be a critical factor to govern the mechanical properties. With smaller crimp ratio, a quasi-linear stress–strain curve with higher elastic modulus and strength is observed. The stress–strain curves of composites with higher crimp ratio contain transition stages with significant tangent modulus degradation. Elastic modulus, strength and damage initiation are all correlated with the crimp ratio linearly regardless of the fabric pattern. Dramatic nonlinear evolution in Poisson’s ratio occurs in the composite with higher crimp ratio. Cyclic tension results indicate that the residual strain is a more appropriate damage indicator than the unloading elastic modulus. Microstructure examination shows that damage developments are essentially related to the fabric geometry, and result in various mechanical behaviors. This work provides important insights into the geometry-deformation mechanism-mechanical property relationship of the woven composites.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Building an AI-native Research Ecosystem for Experimental Particle Physics: A Community Vision

Experimental particle physics seeks to understand the universe by probing its fundamental particles and forces and exploring how they govern the large-scale processes that shape cosmic evolution. This whitepaper presents a vision for how Artificial Intelligence (AI) can accelerate discovery in this field. We outline grand challenges that must be addressed to enable transformative breakthroughs and describe how current and planned experimental facilities can implement this vision to advance our understanding of the vast and complex physical world from the smallest to the largest scales. We show how facilities currently under construction, such as the HL-LHC, DUNE and soon EIC, can both benefit from and serve as proving grounds for this vision, while also enabling a longer-term goal for how future experiments -- like FCC-ee at CERN, IceCube-Gen2, a Muon Collider in the U.S., and smaller to mid-scale projects -- can be fully AI-native. We describe how a truly national-scale collaboration, jointly managed across large funding partners, and involving both DOE laboratories and universities, can make this happen.

Aarrestad, Thea Klaeboe [ETH, Zurich (main)]↗
DOE OSTI2024

Comparative study of quarkonium transport in hot QCD matter

This document summarizes the efforts of the EMMI Rapid Reaction Task Force on “Suppression and (re)generation of quarkonium in heavy-ion collisions at the LHC”, centered around their 2019 and 2022 meetings. It provides a review of existing experimental results and theoretical approaches, including lattice QCD calculations and semiclassical and quantum approaches for the dynamical evolution of quarkonia in the quark-gluon plasma as probed in high-energy heavy-ion collisions. The key ingredients of the transport models are itemized to facilitate comparisons of calculated quantities such as reaction rates, binding energies, and nuclear modification factors. A diagnostic assessment of the various results is attempted and coupled with an outlook for the future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Microscopic evolution of doped Mott insulators from polaronic metal to Fermi liquid

From polarons to a Fermi liquid Superconductivity in the cuprates emerges by doping an antiferromagnetic “parent” state with holes or electrons. With increased doping, antiferromagnetism gives way to unconventional superconductivity, and the system eventually becomes a Fermi liquid. Koepsell et al . simulated this progression using cold, strongly interacting lithium-6 atoms trapped in an optical lattice. Although the equivalent ordered phases are not yet reachable at the experimentally available temperatures, the researchers were able to measure multipoint spin and hole correlations over a wide range of hole doping. The evolution of these correlators with doping revealed a crossover from a polaronic regime to a Fermi liquid. —JS

Science & Technology - Other Topics↗
DOE OSTI2024

Visualizing the SEI formation between lithium metal and solid-state electrolyte

The solid electrolyte interphase (SEI) is regarded as the most important factor affecting the durability of lithium-metal anode in all-solid-state batteries (ASSBs). Despite its significance, the nucleation and growth mechanism of SEI is not yet well understood. Here, we elucidate the thermodynamics and kinetics governing SEI formation at the Li|β-Li 3 PS 4 interface at the atomic scale via thermodynamic phase equilibrium analysis and machine-learning-potential-assisted molecular dynamics (MD) simulations. An accurate moment tensor potential using the machine-learning method is developed for a reactive model of Li|β-Li 3 PS 4 . This potential enabled us to perform large-scale MD simulations with the model size expanded to the experimental dimensions (~40 nm) while maintaining the same level of accuracy as density functional theory calculations. The results reveal a four-stage evolution process at the Li|β-Li 3 PS 4 interface, namely (i) fast ion diffusion, (ii) nucleation, (iii) Li 2 S growth, and (iv) stabilization. Notably, we demonstrate that the SEI can be categorized into crystalline and amorphous regions. The simulated SEI thickness, structure, and composition closely match experimental findings, validating the accuracy of the MD simulations. We further disclose the significant impact of ion diffusion kinetic limitations on the phase formation and crystallization of interfacial products. Furthermore, we shed light on the detailed potential energy (PE) distribution of lithium along the direction perpendicular to the interface. Finally, this information is crucial for better understanding interfacial ion mobility.

25 ENERGY STORAGE↗
DOE OSTI2020

Multi-scale experimental study of creep-fatigue failure initiation in a 709 Stainless Steel alloy using high resolution digital image correlation. Final report

This report discusses the efforts made towards the multi-scale study of the creep-fatigue response of stainless steel 709. Multiple experimental techniques, including digital image correlation (DIC) and electron backscatter diffraction (EBSD), were used in assessing the evolution of damage accumulation during fatigue, creep-fatigue, and thermomechanical fatigue of alloy 709. The role of microstructural features, hold times, temperature, and loading profiles were quantified and the interchangeability of temperature and time was investigated. Finally, a thermomechanical fatigue model was shown to predict well the failure of samples with varying loading profiles. Results indicate that strain accumulation in 709 steel happens primarily near grain boundaries (GBs) with the strains around GBs being inversely proportional to their measured residual burgers vector. Furthermore, hot-spots for strain accumulation were shown to be the locations of eventual microcrack nucleation. The introduction of hold times to the periodic loading cycle increases the damage accumulation rate and thus shortens the fatigue life of samples–this was true for both room temperature and high temperature. Thermomechanical cycling was shown to have little effect on the end life of samples, with the damage accumulation rate for in-phase and out-of-phase cycling being similar to isothermal fatigue. The interchangeability of time and temperature was shown to be possible within the studied load, time, and temperature ranges, since deformation mechanisms driving strain accumulation did not change with temperature (up to 650°C). The Neu-Sehitoglu thermomechanical fatigue model, with constants obtained from the literature and in part from our experimental results, was applied to predict failure of isothermal creep-fatigue samples. The main objectives of this work were to:(a) Perform high-resolution digital image correlation measurements (HiDIC) for alloy 709; (b) Quantify and assess damage accumulation at the microstructure under fatigue, TMF, and creep-fatigue conditions of 709; (c) Study of the role of hold times, i.e., adding a creep component, to: Room temperature cycling, High temperature cycling, Failure; (d) Study the mechanisms of thermomechanical fatigue in this alloy; (e) Investigate the existence of a time-temperature interchangeability criterion to aid in accelerated creep-fatigue testing; (f) Establish the validity of a combined creep-fatigue model for life prediction for 709. This report is structured with each subsequent section detailing the efforts, results, and conclusions related to each of the objectives described, mostly in chronological order.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Analytically Derived Piezoelectric Ejecta Data Transformations, with Implications for Claims of Experimentally Observed Self-Similarity

Building upon a previously documented analytic formalism, we derive a set of data transformations that relate piezoelectrically inferred time-dependent ejecta masses, dynamical ejecta cloud densities, and "radiographic" ejecta cloud density distributions. These transformation rules are derived rigorously, with careful attention to the assumption of instant ejecta production which is inherent in the piezoelectric mass inference procedure. Some of these relationships have not appeared previously in the literature, including solutions for the unique ejecta velocity distribution and radiographic ejecta cloud density distribution consistent with the instant-production assumption for a given piezoelectrically inferred mass dataset. In deriving the latter, we prove that—again subject to the ubiquitous instant-creation assumption—measurements at a single sensor are sufficient to determine properties of the ejecta cloud everywhere at all times. Other data transformation relationships have appeared in the literature without a rigorous derivation, or have been stated in forms that obscure the key mathematical relationships. We apply these results to arguments for self-similar ejecta cloud evolution, thereby deriving mathematical expressions by which claims of self-similarity may be examined. We prove that one analysis used in the literature to claim experimental evidence of a short ejecta production timescale—and consequently of self-similar cloud evolution—in fact places no constraint the ejecta production interval and therefore does not support the associated conclusion. We also provide a potentially useful uniqueness proof.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Microstructure characterization and elastic-plastic self-consistent simulation studies of anisotropic deformation of β -tin

Uniaxial compression tests of 99.9% pure polycrystalline $β$-tin (Sn) were conducted at various strain rates (10 -3 /s, 10 -1 /s and 1/s) and temperatures (294 K and 193 K) to understand the effects of these variables on the stress–strain response, microstructure evolution, and stress relaxation behavior. Multiple Sn specimens were subjected to complex compressive loading/unloading/reloading paths at different strain rates. Specimens initially compressed at higher strain rates showed strain rate-dependent texture evolution and more pronounced relaxation upon reloading, as compared to those pre-strained at lower rates at room temperature (RT). Compression tests conducted at low temperature (193 K) revealed increased strength, similar to the enhanced strength observed when the strain rate was increased at RT. Neutron diffraction was employed to characterize the initial and final bulk textures of the RT specimens. Electron backscatter diffraction was utilized to examine the crystallographic grain orientation and morphology, thereby identifying the signatures of dislocation-mediated deformation, grain refinement, recrystallization, and twinning behaviors. Elastic-plastic self-consistent simulations were performed to investigate the deformation modes responsible for the strain rate-dependent macroscopic stress–strain response and texture evolution. Effects of crystallographic orientation on stress relaxation behavior was also examined. In conclusion, the model predictions are in reasonable agreement with experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Heterogeneous fatigue damage in a nickel-based single-crystal superalloy unraveled using correlative 3D X-ray technology

Nickel-based single-crystal (Ni-SX) superalloys under cyclic stress are susceptible to cracking at stress-concentration sites, eventually leading to low-cycle fatigue (LCF) failure. LCF cracks typically originate from intrinsic defects (e.g., voids and carbides) within solidified dendrites. However, systematic quantitative experimental analyses of defect-mediated local damage remain limited. To thoroughly understand the microscopic origins and evolution of LCF damage, correlated 3D mapping of dendrites across various regions is essential. Here, in this study, macroscale micro-computed tomography (μ-CT) was initially used to capture internal interdendritic secondary cracks within bulk DD413 superalloy after LCF testing at 760 °C. Subsequently, a multimodal methodology combining synchrotron 3D microdiffraction (3D-μXRD), high-resolution μ-CT, and electron microscopy was established. This approach allowed precise localization of internal damage zones near interdendritic secondary cracks and detailed mapping of the 3D correlated distributions of dendrites, defects, and residual stress/strain fields within these zones at submicron spatial resolution. Finally, the same approach was applied to specimens subjected to interrupted loading at approximately 40 % of the fatigue life to uncover the early damage states of dendrites. The dendrite cores (DCs) and interdendritic regions (IDs) exhibit microscale heterogeneous mechanical responses: nearly defect-free DCs accumulate local irreversible slip along specific slip systems to generate slip bands, while the IDs containing various defects accommodate local microplasticity through the activation of multiple slip systems around these defects. The local tensile stress near defects in the IDs exceeds that in the DC slip band regions by more than threefold, leading to the generation of local damage zones within the IDs. Chain-like defect distributions facilitate the interconnection of these local zones into a continuous damage region, further elevating the overall tensile stress in the IDs. Additionally, geometrically necessary dislocations alone are insufficient as indicators of LCF damage; both the internal stress state and its magnitude must be considered. These experimental results provide critical data and insights for the development of multi-physics fatigue models.

Localized deformation↗
DOE OSTI2024

Revisiting the electrochemical reduction of CO 2 on Au 25 (SR)$\overline{_{18}}$ nanocluster

Experiments show that Au25(SR)$\overline{_{18}}$ is a potential electrocatalyst for the electrochemical reduction of CO 2 , but elucidation of the reaction mechanisms remain challenging experimentally. We evaluate key steps in the active site formation, CO 2 reduction, and H 2 evolution on the nanocluster employing density functional theory coupled with an explicit solvent model of the electrochemical interface to calculate activation barriers. The predicted preferred pathway for activating the nanocluster involves dethiolation, resulting in an exposed Au site that is both active and selective for CO 2 reduction. Finally, the alternative S site is found to be kinetically prohibitive and does not facilitate CO 2 reduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Quantifying heavy quark transport coefficients with an improved transport model

We report that the heavy-flavor transport coefficients contain important information on the strong interaction at finite temperatures. The extraction of these numbers from experimental data requires dynamical modeling of heavy-flavor transport that is coupled to realistic medium evolution. Furthermore, meaningful extractions necessitate both a faithful implementation of the physical inputs to be tested and the quantification of model uncertainty. For these purposes, we have developed a partonic transport model LIDO. It has an improved treatment of in-medium parton bremsstrahlung, which has been calibrated to theoretical calculations in a simple medium to reduce modeling uncertainty. Regarding the interaction between heavy quark and the medium, few-body perturbative scatterings are applied to large-momentum transfer (q) processes, while a diffusion equation models the dynamics of small-q processes. Such a separation restricts the explicit use of medium quasi-particles to large-q processes only. Another advantage is that deviations from the leading-order probe-medium coupling can be parametrized as an additional contribution to the diffusion constant. The heavy quark transport coefficients are then extracted with uncertainty estimation from a Bayesian analysis including both the RHIC and the LHC data. The results are found to be consistent with earlier extraction of the light-quark transport coefficients at high momentum and be comparable with lattice calculations of the heavy-flavor diffusion constant in the static limit at low momentum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Λ polarization from thermalized jet energy

We examine the formation of vortical “smoke rings” as a result of thermalization of energy lost by a jet. We simulate the formation and evolution of these rings using hydrodynamics and define an observable that allows to probe this phenomenon experimentally. We argue that observation of vorticity associated with jets would be an experimental confirmation of the thermalization of the energy lost by quenched jets, and also a probe of shear viscosity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Coupling of Charge Regulation and Geometry in Soft Ionizable Molecular Assemblies

The size, shape, and charge of structures, such as proteins and amphiphile assemblies, respond in an interconnected manner to solution ionic conditions. Here, we analyze assemblies of an amphiphile (C 16 K 2 ), with two ionizable amino acids [lysine (K)] coupled to a 16-carbon alkyl tail, via small-angle X-ray scattering (SAXS), nonlinear Poisson–Boltzmann theory (nl-PB), and hybrid Monte Carlo-molecular dynamics (MC-MD) simulations. SAXS revealed structural transitions from spherical micelles to cylindrical micelles to bilayers with increasing pH. By combining SAXS-determined structural information and nl-PB, we derived the molecular degree of ionization as a function of pH. The back-calculated titration curves matched the experimental data over an extended pH range, without adjustable parameters. Similarly, the SAXS data on the evolution of spherical micelle structure with ionic strength were combined with nl-PB and MC-MD to derive the bare and effective charges. MC-MD, which considered finite ion sizes, showed that bare and effective charges saturate quickly with increasing salt concentration. Furthermore, the calculated effective charges closely matched results from Zeta-potential measurements. The presented approach has advantages over customary methods for charge regulation, such as the Henderson–Hasselbalch (HH) or Hill models, where molecular ionization/deionization in assemblies is described by effective pKs that are distinct from the pK for isolated molecules. However, these models lack a physical explanation for these pK shifts. By contrast, our approach of combining structural details with an electrostatic model and simulations provides a more intuitive understanding of structure-charge coupling and a framework for understanding charge regulation in many synthetic and biological systems.

ionization↗
DOE OSTI2022

Electrostatic Asymmetry of Wurtzite Nanocrystals and Resulting Photocatalytic Properties

Efficient light absorption and high energy of charge carriers of zinc cadmium sulfide (ZCS) make this semiconductor attractive for many photocatalytic reactions. Despite marked successes in shape-controlled synthesis of ZCS central to their photocatalytic performance, recombination of charge carriers as they migrate through the nanoscale particles results in losses of excitation energy, markedly reducing the photocatalytic activity of ZCS and other heterogeneous photocatalysts. Here, in this study, we show that the electrostatic asymmetry of nanostructures, previously discovered for nearly spherical nanoparticles, also manifests in wurtzite ZCS with planar geometry. The electrostatic asymmetry assists charge separation and substantially increases the yield of photocatalytic reactions in monocrystalline ZCS. The synthesized ZCS nanorods and nanoplates with identical chemical composition were found to have markedly different photocatalytic activity for evolution of hydrogen in water. Despite much smaller specific surface areas, the ~500 nm wide nanoplates displayed a hydrogen evolution rate 12 times higher than the ~35 nm long nanorods, also outperforming other ZCS photocatalysts. Experimental and computational data indicate that the homo- and heterojunction-free ZCS nanoplates with continuous wurtzite lattice behave essentially as nanoscale dipoles with intrinsic dipole moment as high as 48.39 D per unit cell. Electric-field-directed migration of charge carriers stimulates their localization on opposite parts of the nanoplates. Direct imaging of the intraparticle electrical field using off-axis electron holography confirmed their electrostatic asymmetry. Polarization-enhanced charge separation provides a new pathway to efficient and stable photocatalysts for sustainable energy technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Interfacial Electromechanics Predicts Phase Behavior of 2D Hybrid Halide Perovskites

Quasi-two-dimensional (2D) mixed-cation hybrid halide perovskites (A' 2 A N–1 M N X 3N+1 ; A' = large organic molecule with cationic group, A = [Cs + , CH 3 NH 3 + , HC(NH 2 ) 2 + ], M = [Pb, Sn, Ge], X = [I – , Br – , Cl – ]) have rapidly emerged as candidates to improve the structural stability and device lifetime of 3D perovskite semiconductor devices under operating conditions. The addition of the large A' cation to the traditional AMX 3 structure introduces several synthetic degrees of freedom and breaks M–X bonds, giving rise to peculiar critical phase behavior in the phase space of these complex materials. In this work, we propose a thermodynamic model parametrized by first-principles calculations to generate the phase diagram of 2D and quasi-2D perovskites (q-2DPKs) based on the mechanics and electrostatics of the interface between the A' cations and the metal halide octahedral network. Focusing on the most commonly studied methylammonium lead iodide system where A' is n-butylammonium (BA; CH 3 (CH 2 ) 3 NH 3 + ), we find that the apparent difficulty in synthesizing phase-pure samples with a stoichiometric index N > 5 can be attributed to the energetic competition between repulsion of opposing interfacial dipole layers and mechanical relaxation induced by interfacial stress. Our model shows quantitative agreement with experimental observations of the maximum phase-pure stoichiometric index (N crit ) and explains the nonmonotonic evolution of the lattice parameters with increasing stoichiometric index (N). This model is generalizable to the entire family of q-2DPKs and can guide the design of photovoltaic and optical materials that combine the structural stability of the q-2DPKs while retaining the charge carrier properties of their 3D counterparts.

14 SOLAR ENERGY↗
DOE OSTI2025

Chromium versus Aluminum: Impact of Nickel Alloy Composition and Interfacial Kinetics on High-Temperature Passivating Oxide Formation

High-temperature corrosion resistance depends critically on the formation of a passivating surface oxide, which is highly sensitive to alloy composition and structure. Such details often elude experimental investigation, and simplified analytical models fail to provide a truly chemical view of passivating oxide evolution. Here, we explicitly compare the fundamental chemistry of Cr and Al as prototypical passivating elements in Ni alloys by directly simulating competing reaction and diffusion processes within the oxide film using kinetic Monte Carlo and density functional theory. We find that the origin and expression of passivating behavior during early-stage thermal oxidation are qualitatively different between the two alloy systems. Ni–Cr alloys feature a sudden onset of passivation associated with a sharp phase transition upon Cr enrichment that directly couples oxidation kinetics to phase transformation behavior. In contrast, Ni–Al alloys display more continuous oxide phase variation with Al enrichment, ultimately resulting in a lower composition threshold for passivation and a thinner passivating layer. In addition, we elucidate the nonobvious role of metal exchange within the alloy near the oxide boundary, which fundamentally alters film composition and passivating behavior. Furthermore, our results have key implications for engineering improved corrosion-resistant alloys, both in terms of compositional variation and processing.

Alloys↗
DOE OSTI2024

Pressure-tuned quantum criticality in the large-D antiferromagnet DTN

Strongly correlated spin systems can be driven to quantum critical points via various routes. In particular, gapped quantum antiferromagnets can undergo phase transitions into a magnetically ordered state with applied pressure or magnetic field, acting as tuning parameters. These transitions are characterized by z = 1 or z = 2 dynamical critical exponents, determined by the linear and quadratic low-energy dispersion of spin excitations, respectively. Employing high-frequency susceptibility and ultrasound techniques, we demonstrate that the tetragonal easy-plane quantum antiferromagnet NiCl 2 · 4SC(NH 2 ) 2 (aka DTN) undergoes a spin-gap closure transition at about 4.2 kbar, resulting in a pressure-induced magnetic ordering. The studies are complemented by high-pressure-electron spin-resonance measurements confirming the proposed scenario. Powder neutron diffraction measurements revealed that no lattice distortion occurs at this pressure and the high spin symmetry is preserved, establishing DTN as a perfect platform to investigate z = 1 quantum critical phenomena. The experimental observations are supported by DMRG calculations, allowing us to quantitatively describe the pressure-driven evolution of critical fields and spin-Hamiltonian parameters in DTN.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗