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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Strain engineering of the charge and spin-orbital interactions in Sr2IrO4

In the high spin–orbit-coupled Sr 2 IrO 4 , the high sensitivity of the ground state to the details of the local lattice structure shows a large potential for the manipulation of the functional properties by inducing local lattice distortions. We use epitaxial strain to modify the Ir–O bond geometry in Sr 2 IrO 4 and perform momentum-dependent resonant inelastic X-ray scattering (RIXS) at the metal and at the ligand sites to unveil the response of the low-energy elementary excitations. Furthermore, we observe that the pseudospin-wave dispersion for tensile-strained Sr 2 IrO 4 films displays large softening along the [h,0] direction, while along the [h,h] direction it shows hardening. This evolution reveals a renormalization of the magnetic interactions caused by a strain-driven cross-over from anisotropic to isotropic interactions between the magnetic moments. Moreover, we detect dispersive electron–hole pair excitations which shift to lower (higher) energies upon compressive (tensile) strain, manifesting a reduction (increase) in the size of the charge gap. This behavior shows an intimate coupling between charge excitations and lattice distortions in Sr 2 IrO 4 , originating from the modified hopping elements between the t 2g orbitals. Our work highlights the central role played by the lattice degrees of freedom in determining both the pseudospin and charge excitations of Sr 2 IrO 4 and provides valuable information toward the control of the ground state of complex oxides in the presence of high spin–orbit coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Influence of O 2 / N 2 oxidizer blends on soot formation and radiative heat flux in PMMA-air 2D slab burner for understanding hybrid rocket combustion

The focus of this study is to establish a correlation between the flame to fuel incident radiative heat flux (RHF) in 1D steady-state diffusion flames to non-intrusively measured RHF in 2D slab burner experiments for a range of O 2 /N 2 oxidizer blends. Slab burner experiments are conducted for a range of increasing O 2 concentrations from 17% to 100% in the oxidizer stream. Non-intrusive two-color pyrometry is used to determine flame temperature, soot volume fraction, and flame to fuel surface RHF. Measurements and modeling confirm soot volume fraction attains a local maximum for an O 2 concentration of 45%. Low-strain diffusion flame modeling shows the reason for the local maximum is the relative location of the soot formation/nucleation fronts relative to oxidation which decreases with increasing O 2 concentration. Overall good agreement between modeling and measurements of radiative heat flux to the fuel is observed for the fuel and range of O 2 concentrations considered. Furthermore, these results demonstrate the viability of using flamelet modeling approaches for describing hybrid rocket motors.

2D slab burner↗
DOE OSTI2023

Automated extraction of interfacial dislocations and disconnections from atomistic data

Here we introduce Interfacial Line Defect Analysis (ILDA), a method for identifying and extracting interfacial dislocations and disconnections with little-to-no input from the user on the nature of the interface. By simply providing the orientations and coherency strains for the crystals in a coherent reference state of the interface, ILDA provides exact Burgers vectors. Alternatively, these orientations and strains can be estimated using local atomic deformation gradients, making ILDA fully automated and providing estimated Burgers vectors. ILDA also determines the step height associated with each defect line segment, in case the associated defect is a disconnection. The heart of the method is the identification of atoms residing at co-incidence sites between the two crystals and the construction of a surface mesh connecting these sites that is used to compose Burgers circuits and insert defect line segments. We demonstrate the performance of ILDA in two test cases: a twist grain boundary and a phase boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unified cohesive zone model (UCZM) for fracturing and fragmenting solids

Here, a Unified Cohesive Zone Model (UCZM), which inherits most of the advantages while overcoming the shortcomings of existing Cohesive Zone Models (CZMs), is proposed. Similar to the traditional extrinsic CZM approach, UCZM dynamically inserts the cohesive elements into the system based on local material states (e.g., stress, strain). However, the transition from continua to discontinua is smoothly achieved, thereby eliminating the “time-discontinuous” issue seen in the extrinsic CZM. Moreover, within the novel UCZM framework, the point of transition from continua to discontinua is controllable through the introduction of crack initialization criteria. As a result, the UCZM allows any material models (e.g., elastic, plastic, damage models) for continuum solids and for discrete fracture behavior to work together. In essence, both an enhanced extrinsic cohesive zone model and an intrinsic cohesive zone model can be represented by the proposed unified model. The proposed UCZM has been verified through different numerical examples. The work demonstrates that the UCZM is a highly effective approach for modeling fracture and fragmentation processes in solids.

42 ENGINEERING↗
DOE OSTI2022

Detection of voids in hydrogen embrittled iron using transmission X-ray microscopy

Hydrogen embrittlement remains a barrier to widespread adoption of hydrogen as a carbon-neutral energy source. Here, hydrogen embrittlement mechanisms are investigated across length scales in iron using transmission X-ray microscopy (TXM), digital image correlation (DIC), and notched tensile testing during in-situ electrochemical hydrogen charging. TXM reveals void size and spatial distribution ahead of a propagating crack. We find hydrogen charging leads to voids within ~10 μm of the crack tip and suppression of voids beyond this distance. Near the crack tip, voids are elongated in the direction of the crack and are smaller than voids in an uncharged sample. In the presence of hydrogen, these voids lead to quasi-cleavage fracture and a sharper crack tip. DIC shows localization and reduction of plastic strain with hydrogen charging, and tensile testing reveals a reduction in fracture energy and elongation at failure. Finally, these results are discussed in the context of hydrogen embrittlement mechanisms.

08 HYDROGEN↗
DOE OSTI2023

Emergent chirality in a polar meron to skyrmion phase transition

Polar skyrmions are predicted to emerge from the interplay of elastic, electrostatic and gradient energies, in contrast to the key role of the anti-symmetric Dzyalozhinskii-Moriya interaction in magnetic skyrmions. Here, we explore the reversible transition from a skyrmion state (topological charge of –1) to a two-dimensional, tetratic lattice of merons (with topological charge of –1/2) upon varying the temperature and elastic boundary conditions in [(PbTiO 3 ) 16 /(SrTiO 3 ) 16 ] 8 membranes. This topological phase transition is accompanied by a change in chirality, from zero-net chirality (in meronic phase) to net-handedness (in skyrmionic phase). We show how scanning electron diffraction provides a robust measure of the local polarization simultaneously with the strain state at sub-nm resolution, while also directly mapping the chirality of each skyrmion. Using this, we demonstrate strain as a crucial order parameter to drive isotropic-to-anisotropic structural transitions of chiral polar skyrmions to non-chiral merons, validated with X-ray reciprocal space mapping and phase-field simulations.

42 ENGINEERING↗
DOE OSTI2023

Analysis of real-fluid thermodynamic effects on turbulent statistics in transcritical channel flows

Wall-bounded turbulence at high-pressure transcritical conditions with intense density fluctuations are encountered in many technical applications. In this study, we analyze the turbulent energy transport in transcritical channel flows specifically focusing on dissipation rate, turbulent kinetic energy budgets, heat fluxes, and momentum-fluctuation statistics; results from this analysis are used to guide the development of turbulent scaling laws. Furthermore, we find that the dissipation rate of turbulent kinetic energy is dominated by the enstrophy in the logarithmic layer, and the fluctuating viscosity results in the reduced tilting of the vortical structures and the attenuation of streamwise vorticity in the near-wall layer; the fluctuating viscosity attenuates the dissipation rate by reducing the shear strain and the enstrophy production. Local equilibrium of the turbulent kinetic energy exists in the logarithmic layer. We show that the real-fluid thermodynamic effects significantly change the turbulent heat flux correlated with the sweep and the ejection events; the density changes alter the turbulent transport and result in noticeable magnitudes of density-fluctuation-related momentum-fluctuation statistics. From these results, scaling laws for the turbulent length scales and turbulent kinetic energy budgets are proposed, thereby contributing to improvement of the wall models in large-eddy simulations and Reynolds-averaged Navier-Stokes (RANS) simulations.

42 ENGINEERING↗
DOE OSTI2024

Learning from metastable symmetric-tilt grain boundaries using physics-based descriptors

Grain boundaries (GBs) govern critical properties of polycrystalline materials. Although significant advancements have been made in characterizing minimum energy and ordered GBs, real GBs are seldom found in such well-defined states. This diversity of atomic arrangements in metastable states makes it challenging to establish structure-property relationships with physical insights. Here, to address this challenge, we use data-driven methods to explore these relationships and examine the underlying physics. In this study, we utilize a large atomistic database (~5000) of minimum energy and metastable states of symmetric-tilt copper GBs, combined with physically motivated local atomic environment (LAE) descriptors [strain functional descriptors (SFDs)], to predict GB properties and gain physical insights. Our regression models exhibit robust predictive capabilities using only 19 descriptors, generalizing to atomic environments in nanocrystals. A significant highlight of our work is the integration of an unsupervised method with SFDs to elucidate LAEs at GBs and their role in determining properties. The model, trained on these minimum energy and metastable GBs using SFDs, predicts the properties of unseen nanocrystals with good accuracy. Our research underscores the role of a physics-based representation of LAEs and the efficacy of data-driven methods in establishing GB structure-property relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2023

LongBondEliminator: A Molecular Simulation Tool to Remove Ring Penetrations in Biomolecular Simulation Systems

We develop a workflow, implemented as a plugin to the molecular visualization program VMD, that can fix ring penetrations with minimal user input. LongBondEliminator, detects ring piercing artifacts by the long, strained bonds that are the local minimum energy conformation during minimization for some assembled simulation system. The LongBondEliminator tool then automatically treats regions near these long bonds using multiple biases applied through NAMD. By combining biases implemented through the collective variables module, density-based forces, and alchemical techniques in NAMD, LongBondEliminator will iteratively alleviate long bonds found within molecular simulation systems. Through three concrete examples with increasing complexity, a lignin polymer, an viral capsid assembly, and a large, highly glycosylated protein aggrecan, we demonstrate the utility for this method in eliminating ring penetrations from classical MD simulation systems. The tool is available via gitlab as a VMD plugin, and has been developed to be generically useful across a variety of biomolecular simulations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Factors Predicting Apparent Ophidiomycosis in Wild Brown Watersnakes ( Nerodia Taxispilota )

Ophidiomycosis, also known as snake fungal disease, is caused by Ophidiomyces ophidiicola and is a threat to snake conservation worldwide. Ophidiomycosis has been reported throughout much of the eastern US, and outbreaks have been associated with local population declines of already strained populations. Previous studies report significant variability in ophidiomycosis among species sampled, with higher prevalence typically observed in Nerodia spp. Although ophidiomycosis can lead to morbidity and mortality in affected individuals, little is known about disease dynamics in free-ranging populations. Herein, we examine how individual-specific factors (e.g., life stage [immature, mature], contaminant status, sex, hemograms) may be associated with ophidiomycosis status in the brown watersnake (Nerodia taxispilota). During 2018–19, we sampled 97 N. taxispilota from five locations along the Savannah River in South Carolina and Georgia, US. Ophidiomyces ophidiicola DNA was detected in 66 snakes for a prevalence of 68% (95% confidence interval, 59–77). Mature snakes had a significantly higher risk of apparent ophidiomycosis (skin lesions present and quantitative PCR [qPCR], positive) relative to immature snakes. Snakes classified as having possible (skin lesions present, but qPCR negative) or apparent ophidiomycosis exhibited a relative azurophilia and heterophilia compared with individuals classified as negative (P≤0.037). Nerodia taxispilota in this region appear to have a high prevalence of apparent ophidiomycosis (22%; 95% CI, 14–31), similar to previous reports from the southeastern US. Furthermore, additional epidemiologic investigations are warranted to further elucidate other individual-specific and environmental factors that may dictate disease risk and outcomes in affected populations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Quantifying local rearrangements in three-dimensional granular materials: Rearrangement measures, correlations, and relationship to stresses

Quantifying the ways in which local particle rearrangements contribute to macroscopic plasticity is one of the fundamental pursuits of granular mechanics and soft matter physics. Here we examine local rearrangements that occur naturally during the deformation of three samples of 3D granular materials subjected to distinct boundary conditions by employing in situ x-ray measurements of particle-resolved structure and stress. We focus on five distinct rearrangement measures, their statistics, interrelationships, contributions to macroscopic deformation, repeatability, and dependence on local structure and stress. Our most significant findings are that local rearrangements (1) are correlated on a scale of three to four particle diameters, (2) exhibit volumetric strain-shear strain and nonaffine displacement-rotation coupling, (3) exhibit correlations that suggest either rearrangement repeatability or that rearrangements span multiple steps of incremental sample strain, and (4) show little dependence on local stress but correlate with quantities describing local structure, such as porosity. Our results are presented in the context of relevant plasticity theories and are consistent with recent findings suggesting that local structure may play at least as important of a role as local stress in determining the nature of local rearrangements.

58 GEOSCIENCES↗
DOE OSTI2024

Experimental testing of additively manufactured embedded fiber optic smart devices for clean energy applications

Abstract An additively manufactured prototype smart device was created to investigate in-flow temperature distributions using embedded high-definition fiber optic sensors within a component for clean energy systems. The devices were created using Ultrasonic Additive Manufacturing to create a unique embedded pathway within a flow conditioner for the high-definition fiber optic sensors to be placed within. The fibers used allowed for temperature measurements to be taken every 0.65 mm along the fiber. The high-resolution fibers were thermally calibrated enable the 2D reconstruction of the temperature profile in the flow path of the structure. This is due to the temperature-related strain response of the material and strain measurements of the fibers. Hot airflow testing of these devices showed the ability to identify localized temperature differences in the flow. The observed strain response within the smart device had higher strain concentrations in the thicker web regions than in the thinner web regions. These higher strain regions resulted in higher uncertainties for the temperature responses. Further calibration is needed to improve the accuracy of the smart devices, specifically within the inner web structures of a flow straightening component. Further investigations of the devices within flow showed the temperature sensing to be independent of the effects of flow velocity. The devices were able to distinguish temperature differences within single and two-phase flow and showed local sensitivity to the temperature changes with the identification of hot and cold spots. The presented results showed the viability of the smart device for obtaining detailed temperature distributions using common industrial components. Eventually, the goal for these smart devices will be to withstand higher temperature and pressure environments such as those experienced in nuclear, fusion, and concentrated solar energy systems.

Donlan, Connor F. (ORCID:0000000223317882)↗
DOE OSTI2021

A Hotspot’s Better Half: Non-Equilibrium Intra-Molecular Strain in Shock Physics

Shockwave interactions with a material’s microstructure localizes energy into hotspots, which act as nucleation sites for complex processes such as phase transformations and chemical reactions. To date, hotspots have been described via their temperature fields. Nonreactive, all-atom molecular dynamics simulations of shock-induced pore collapse in a molecular crystal show that more energy is localized as potential energy (PE) than can be inferred from the temperature field and that PE localization persists beyond thermal diffusion. Furthermore, the origin of the PE hotspot is traced to large intramolecular strains, storing energy in modes readily available for chemical decomposition.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Turbulent burning velocity of lean premixed hydrogen/air flames at engine conditions: Effects of turbulence intensity and length scale

For turbulent lean premixed hydrogen flames with strong thermodiffusively instabilities, most previous studies have focused on the influence of turbulence intensity, whereas the role of turbulence length scale is less well understood. Here, this study addresses this gap by conducting direct numerical simulations (DNS) of statistically planar turbulent premixed flames for a lean (ϕ=0.35) hydrogen/air mixture under independently varied turbulence intensity (u') and length scale (l T ) at engine-relevant thermodynamics conditions. Results show that as u' increases, the flame front becomes increasingly wrinkled, forming smaller cellular structures. In contrast, l T variations do not significantly alter the size of these structures. For the turbulent burning velocity (S T ), the normalized S T (i.e., S T /S L , where S L is the laminar flame speed) increases linearly with u', driven by both enhanced flame surface wrinkling (i.e., increased A T /A L ) and enhanced local burning rate (i.e., increased I 0 ). However, increasing l T reduces I 0 , despite a continued increase in A T /A L , resulting in only a marginal increase in S T /S L . To reveal the underlying mechanisms, especially the decreasing trend of I 0 with l T , local flame dynamics analyses are performed. It is found that as l T increases, the interaction between thermodiffusive effects and turbulence weakens due to the reduced tangential strain rate, while the flame curvature remains largely unchanged. This suppresses local reactivity enhancement and thus decreases I 0 , In contrast, an increase in u' enhances the interaction by amplifying both curvature fluctuation and tangential strain rate, leading to increased local reactivity (increased I 0 ). Finally, based on the DNS data, several new scaling models are proposed for the three global properties, S T /S L , A T /A L , and I 0 , and showed improvements compared to existing models. These findings provide new insights into the flame-turbulence interactions in thermodiffusively unstable hydrogen flames. The DNS dataset is also useful for the development of turbulent combustion models applicable to practical engine simulations.

Engine-relevant condition↗
DOE OSTI2021

Magnetic Texture in Insulating Single Crystal High Entropy Oxide Spinel Films

Magnetic insulators are important materials for a range of next-generation memory and spintronic applications. Structural constraints in this class of devices generally require a clean heterointerface that allows effective magnetic coupling between the insulating layer and the conducting layer. However, there are relatively few examples of magnetic insulators that can be synthesized with surface qualities that would allow these smooth interfaces and precisely tuned interfacial magnetic exchange coupling, which might be applicable at room temperature. In this work, we demonstrate an example of how the configurational complexity in the magnetic insulator layer can be used to realize these properties. The entropy-assisted synthesis is used to create single-crystal (Mg 0.2 Ni 0.2 Fe 0.2 Co 0.2 Cu 0.2 )Fe 2 O 4 films on substrates spanning a range of strain states. These films show smooth surfaces, high resistivity, and strong magnetic responses at room temperature. Furthermore, local and global magnetic measurements further demonstrate how strain can be used to manipulate the magnetic texture and anisotropy. These findings provide insight into how precise magnetic responses can be designed using compositionally complex materials that may find application in next-generation magnetic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Mechanical characterization of 304L-VAR stainless steel in tension with a full coverage of low, intermediate, and high strain rates

A 304L-VAR stainless steel is mechanically characterized in tension over a full range of strain rates from low, intermediate, to high using a variety of apparatuses. While low- and high-strain-rate tests are conducted with a conventional Instron and a Kolsky tension bar, the tensile tests at intermediate strain rates are conducted with a fast MTS and a Drop-Hopkinson bar. The fast MTS used in this study is able to obtain reliable tensile response at the strain rates up to 150 s -1 , whereas the lower limit for the Drop-Hopkinson bar is 100 s -1 . Combining the fast MTS and the Drop-Hopkinson bar closes the gap within the intermediate strain rate regime. Using these four apparatuses, the tensile stress-strain curves of the 304L-VAR stainless steel are obtained at strain rates on each order of magnitude ranging from 0.0001 to 2580 s -1 . All tensile stress-strain curves exhibit linear elasticity followed by significant work hardening prior to necking. After necking occurrs, the specimen load decreases, and the deformation becomes highly localized until fracture. The tensile stress-strain response of the 304L-VAR stainless steel exhibits strain rate dependence. The flow stress increases with increasing strain rate and is described with a power law. The strain-rate sensitivity is also strain-dependent, possibly due to thermosoftening caused by adiabatic heating at high strain rates. The 304L-VAR stainless steel shows significant ductility. The true strains at the onset of necking and at failure are determined. The results show that the true strains at both onset of necking and failure decrease with increasing strain rate. The true failure strains are approximately 200% at low strain rates but are significantly lower (~100%) at high strain rates. The transition of true failure strain occurs within the intermediate strain rate range between 10 -2 and 10 2 s -1 . A Boltzmann description is used to present the effect of nominal strain rate on true failure strain.

304L-VAR stainless Steel↗
DOE OSTI2026

Atomistic Mechanisms of Stress-Dependent Molten Salt Corrosion in NiCr Alloys

Ni-based structural alloys in molten salt environments often experience simultaneous mechanical loading and corrosive attack, yet the mechanisms governing stress-corrosion interactions remain unclear. Prior studies largely emphasize tensile stress, while the role of compressive stress has received limited attention. Here, reactive molecular dynamics simulations are used to investigate the coupled effects of applied strain and corrosion in Ni 0.75 Cr 0.25 exposed to molten FLiNaK at 800 °C. A Σ5(210) grain boundary model is subjected to tensile (+4%) to compressive (−4%) uniaxial strains, and corrosion behavior is evaluated through fluorine adsorption, charge redistribution, and grain boundary evolution. Tensile strain accelerates intergranular corrosion susceptibility by reducing local atomic packing through elastic dilation and increasing excess free volume at the grain boundary, which enhances atomic mobility and salt infiltration. In contrast, compressive strain can suppress corrosion by promoting the formation of a ridge-like surface layer along the grain boundary, limiting salt access to the underlying alloy. These results provide atomistic insight into how stress states influence grain boundary corrosion in molten salts.

36 - MATERIALS SCIENCE↗