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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Libration of hydroxyl groups in layered aluminum (oxy)hydroxides and other material analogs: insights from inelastic neutron scattering and theory

We analyzed the hydroxyl librational signatures of five structurally related aluminum (oxy)hydroxides, using inelastic neutron scattering (INS) and plane-wave lattice dynamics simulations. A clear trend across these aluminum-containing phases illustrates the relationship between hydrogen bonding, local atomic structure, and the spectral location and profile of the librational bands. The INS spectra have been compared to previous optical spectroscopy and computational studies, highlighting the complementary nature of the INS technique. Taking into account other structurally or chemically related material analogs, we have identified a correlation between a blueshift (to higher energy) of the upper librational band edge and the geometry of the hydrogen bond interactions, mirroring (with opposite correlation) the well-known redshift in the intramolecular O–H stretching energy with increasing hydrogen bond strength. For hydroxyl groups that do not participate in hydrogen bonding effectively, the bending librations occur at lower energies and hybridize with metal–oxygen lattice modes. Standard density functional theory approximations, including dispersion corrections, struggle to correctly predict vibrational frequencies of motions dominated by H but perform well for metal–oxygen modes, allowing us to make detailed mode assignments in several cases, including a demonstration of how layer-to-layer disorder in boehmite hydrogen bond orientations is reflected in the sharp but minor low energy peaks (at ∼70–80 meV) of the INS spectrum.

Wang, Hsiu-Wen [Oak Ridge National Laboratory (ORN↗
DOE OSTI2021

Non-invasive characterization of complex coronary lesions

Conventional invasive diagnostic imaging techniques do not adequately resolve complex Type B and C coronary lesions, which present unique challenges, require personalized treatment and result in worsened patient outcomes. These lesions are often excluded from large-scale non-invasive clinical trials and there does not exist a validated approach to characterize hemodynamic quantities and guide percutaneous intervention for such lesions. This work identifies key biomarkers that differentiate complex Type B and C lesions from simple Type A lesions by introducing and validating a coronary angiography-based computational fluid dynamic (CFD-CA) framework for intracoronary assessment in complex lesions at ultrahigh resolution. Among 14 patients selected in this study, 7 patients with Type B and C lesions were included in the complex lesion group including ostial, bifurcation, serial lesions and lesion where flow was supplied by collateral bed. Simple lesion group included 7 patients with lesions that were discrete, <10mm long and readily accessible. Intracoronary assessment was performed using CFD-CA framework and validated by comparing to clinically measured pressure-based index, such as FFR. Local pressure, endothelial shear stress (ESS) and velocity profiles were derived for all patients. We validates the accuracy of our CFD-CA framework and report excellent agreement with invasive measurements (n=14,R 2 =0.6,p=0.0013). Ultra-high resolution achieved by the model enable physiological assessment in complex lesions and quantify hemodynamic metrics in all vessels up to 1mm in diameter. Importantly, we demonstrate that in contrast to traditional pressure-based metrics, there is a significant difference in the intracoronary hemodynamic forces, such as ESS, in complex lesions compared to simple lesions at both resting and hyperemic physiological states [n = 14, p=0.03]. Higher ESS was observed in the complex lesion group (7.0±4.7 Pa) than in simple lesion group (4.8±3.6 Pa). Complex coronary lesions have higher ESS compared to simple lesions, such differential hemodynamic evaluation can provide much the needed insight into the increase in adverse outcomes for such patients and has incremental prognostic value over traditional pressure-based indices, such as FFR.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Ultra-high gamma irradiation of calcium silicate hydrates: Impact on mechanical properties, nanostructure, and atomic environments

The concrete biological shield in a nuclear power plant receives ~100–200 MGy gamma dosage during an 80-year design life. However, precise changes in the mechanical properties and atomic environments of C-S-H at ultrahigh irradiation dosages have not been systematically documented. Here, we report that irradiation decreases C-S-H basal spacing (~ 0.6 ± 0.1 Å for 189 MGy) and increases its Young's modulus, which is attributed to the lower basal spacing as the nano porosity potentially increased and microporosity remained unchanged. Irradiation also decreased the molecular water content and increased hydroxyl groups in C-S-H, showing that interlayer water removal reduces the basal spacing. Finally, 1 H and 29 Si NMR results indicate some disorder in the local proton CaO-H species and slight depolymerization of the silicate structure. Together, these results indicate that the C-S-H gel stiffens upon ultrahigh gamma irradiation dosage, a finding which concerns long-term nuclear power plants operations worldwide.

1H NMR↗
DOE OSTI2021

Oxygen Electrocatalysis on Mixed-Metal Oxides/Oxyhydroxides: From Fundamentals to Membrane Electrolyzer Technology

Catalyzing the oxygen evolution reaction (OER) is important for key energy-storage technologies, particularly water electrolysis and photoelectrolysis for hydrogen fuel production. Under neutral-to-alkaline conditions, first-row transition-metal oxides/(oxy)hydroxides are the fastest-known OER catalysts and have been the subject of intense study for the past decade. Critical to their high performance is the intentional or accidental addition of Fe to Ni/Co oxides that convert to layered (oxy)hydroxide structures during the OER. Unraveling the role that Fe plays in the catalysis and the molecular identity of the true “active site” has proved challenging, however, due to the dynamics of the host structure and absorbed Fe sites as well as the diversity of local structures in these disordered active phases. In this Account, we highlight our work to understand the role of Fe in Ni/Co (oxy)hydroxide OER catalysts. We first discuss how we characterize the intrinsic activity of the first-row transition-metal (oxy)hydroxide catalysts as thin films by accounting for the contributions of the catalyst-layer thickness (mass loading) and electrical conductivity as well as the underlying substrate’s chemical interactions with the catalyst and the presence of Fe species in the electrolyte. We show how Fe-doped Ni/Co (oxy)hydroxides restructure during catalysis, absorb/desorb Fe, and in some cases degrade or regenerate their activity during electrochemical testing. We highlight the relevant techniques and procedures that allowed us to better understand the role of Fe in activating other first-row transition metals for OER. We find several modes of Fe incorporation in Ni/Co (oxy)hydroxides and show how those modes correlate with activity and durability. We also discuss how this understanding informs the incorporation of earth-abundant transition-metal OER catalysts in anion-exchange-membrane water electrolyzers (AEMWE) that provide a locally basic anode environment but run on pure water and have advantages over the more-developed proton-exchange-membrane water electrolyzers (PEMWE) that use platinum-group-metal (PGM) catalysts. We outline the key issues of introducing Fe-doped Ni/Co (oxy)hydroxide catalysts at the anode of the AEMWE, such as the oxidative processes triggered by Fe species traveling through the polymer membrane, pH-gradient effects on the catalyst stability, and possibly limited catalyst utilization in the compressed stack configuration. We also suggest possible mitigation strategies for these issues. Lastly, we summarize remaining challenges including the long-term stability of Fe-doped Ni/Co (oxy)hydroxides under OER conditions and the lack of accurate models of the dynamic active surface that hinder our understanding of, and thus ability to design, these catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Toggling Stereochemical Activity through Interstitial Positioning of Cations between 2D V 2 O 5 Double Layers

The 5/6s 2 lone-pair electrons of p-block cations in their lower oxidation states are a versatile electronic and geometric structure motif that can underpin lattice anharmonicity and often engender electronic and structural instabilities that underpin the function of active elements in nonlinear optics, thermochromics, thermoelectrics, neuromorphic computing, and photocatalysis. In contrast to periodic solids where lone-pair-bearing cations are part of the structural framework, installing lone-pair-bearing cations in the interstitial sites of intercalation hosts provides a means of a systematically modulating electronic structure through the choice of the group and the period of the inserted cation while preserving the overall framework connectivity. The extent of stereochemical activity and the energy positioning of lone-pair-derived mid-gap states depend on the cation identity, stoichiometry, and strength of anion hybridization. V 2 O 5 polymorphs are versatile insertion hosts that can accommodate a broad range of s-, p-, and d-block cations. However, the insertion of lone-pair-bearing cations remains largely underexplored. In this article, we examine the implications of varying the 6s 2 cations situated in interlayer sites between condensed [V 4 O 10 ] n double layers. Systematic modulations of lattice distortions, electronic structure, and magnetic ordering are observed with increasing strength of stereochemical activity from group 12 to group 14 cations. We compare and contrast p-block-layered M x V 2 O 5 (M = Hg, Tl, and Pb) compounds and map the significance of local off-centering arising from the stereochemical activity of lone-pair cations to the emergence of filled antibonding lone-pair 6s 2 –O 2p-hybridized mid-gap states mediated by second-order Jahn–Teller distortions. Crystallographic studies of cation coordination environments and the resulting modulation of V–V interactions have been used in conjunction with variable-energy hard X-ray photoelectron spectroscopy measurements, first-principles electronic structure calculations, and crystal orbital Hamilton population analyses to decipher the origins of stereochemical activity. Magnetic susceptibility measurements reveal antiferromagnetic signatures for all the three compounds. However, the differences in V–V interactions significantly affect the energy balance of the superexchange interactions, resulting in an ordering temperature of 160 and 260 K for Hg 0.5 V 2 O 5 and δ-Tl 0.5 V 2 O 5 , respectively, as compared to 7 K for δ-Pb 0.5 V 2 O 5 . In δ-Pb 0.5 V 2 O 5 , the strong stereochemical activity of electron lone pairs and the resulting electrostatic repulsions enforce superlattice ordering, which strongly modifies the electronic localization patterns along the [V 4 O 10 ] slabs, resulting in disrupted magnetic ordering and an anomalously low ordering temperature. The results demonstrate a versatile strategy for toggling the stereochemical activity of electron lone pairs to modify the electronic structure near the Fermi level and to mediate superexchange interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Exchange field enhanced upper critical field of the superconductivity in compressed antiferromagnetic EuTe2

Abstract Understanding the interplay between superconductivity and magnetism has been a longstanding challenge in condensed matter physics. Here we report high pressure studies on the C -type antiferromagnetic semiconductor EuTe 2 up to 36.0 GPa. A structural transition from the I4/mcm to the C2/m space group is identified at ~16 GPa. Superconductivity is observed above ~5 GPa in both structures. In the low-pressure phase, magnetoresistance measurements reveal strong couplings between the local moments of Eu 2+ and the conduction electrons of Te 5 p orbits. The upper critical field of superconductivity is well above the Pauli limit. While EuTe 2 becomes nonmagnetic in the high-pressure phase and the upper critical field drops below the Pauli limit. Our results demonstrate that the high upper critical field of EuTe 2 in the low-pressure phase is due to the exchange field compensation effect of Eu 2+ and the superconductivity in both structures may arise in the framework of the Bardeen-Cooper-Schrieffer theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Using silicon-vacancy centers in diamond to probe the full strain tensor

An ensemble of silicon vacancy (SiV−) centers in diamond is probed using two-pulse correlation spectroscopy and multidimensional coherent spectroscopy. Two main distinct families of SiV− centers are identified, and these families are paired with two orientation groups by comparing spectra from different linear polarizations of the incident laser. By tracking the peak centers in the measured spectra, the full diamond strain tensor is calculated local to the laser spot. Measurements are made at multiple points on the sample surface, and variations in the strain tensor are observed.

Bates, Kelsey M. (ORCID:0000000324961124)↗
DOE OSTI2020

Many-body localization near the critical point

Here, we examine the many-body localization (MBL) phase transition in one-dimensional quantum systems with quenched randomness and short-range interactions. Following recent works, we use a strong-randomness renormalization group (RG) approach where the phase transition is due to the so-called avalanche instability of the MBL phase. We show that the critical behavior can be determined analytically within this RG. On a rough qualitative level the RG flow near the critical fixed point is similar to the Kosterlitz-Thouless (KT) flow as previously shown, but there are important differences in the critical behavior. Thus, we show that this MBL transition is in a universality class that is different from KT. The divergence of the correlation length corresponds to critical exponent $\textit{ν → ∞}$, but the divergence is weaker than for the KT transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Local enhancement in transient absorption spectroscopy by gating the resonance in the time domain

The concept of resonant perfect absorption, enabled by the combined action of pulse propagation and an auxiliary gate pulse, was recently proposed and demonstrated in a group of two-level systems [Y. He , ]. Here we exploit this method in a more realistic scenario by solving the coupled time-dependent Schrödinger equation and the Maxwell wave equation in helium. Through emptying the population of the 1 s 2 p excited state after its excitation, we explore the evolution of the spectral profile with time delay and propagation distance and link the observations to the controlled interference between the original field and the gated new field. We find that resonant absorption for higher-lying states can also be strongly enhanced, in spite of the congestion of multiple resonances and the presence of complex laser-induced couplings. Our results show that interferometric control of absorption using intense laser fields can be applied selectively in both the temporal and spatial domains. Published by the American Physical Society 2024

He, Yu (ORCID:0000000152120176)↗
DOE OSTI2021

UPC++ as_eager Working Group Draft, Revision 2020.6.2

This draft proposes an extension for a new future-based completion variant that can be more effectively streamlined for RMA and atomic access operations that happen to be satisfied at runtime using purely node-local resources. Many such operations are most efficiently performed synchronously using load/store instructions on shared-memory mappings, where the actual access may only require a few CPU instructions. In such cases we believe it’s critical to minimize the overheads imposed by the UPC++ runtime and completion queues, in order to enable efficient operation on hierarchical node hardware using shared-memory bypass. The new upcxx::{source,operation}_cx::as_eager_future() completion variant accomplishes this goal by relaxing the current restriction that future-returning access operations must return a non-ready future whose completion is deferred until a subsequent explicit invocation of user-level progress. This relaxation allows access operations that are completed synchronously to instead return a ready future, thereby avoiding most or all of the runtime costs associated with deferment of future completion and subsequent mandatory entry into the progress engine. We additionally propose to make this new as_eager_future() completion variant the new default completion for communication operations that currently default to returning a future. This should encourage use of the streamlined variant, and may provide performance improvements to some codes without source changes. A mechanism is proposed to restore the legacy behavior on-demand for codes that might happen to rely on deferred completion for correctness. Finally, we propose a new as_eager_promise() completion variant that extends analogous improvements to promise-based completion, and corresponding changes to the default behavior of as_promise().

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Videoshare

SAND2023-05132O Videoshare is an application that allows users to communicate in a variety of ways, including voice, video, and text, over a local network without having to use a central server or an internet connection. The software features: • Screen-sharing and connecting to external IP cameras. • Ability to hold group calls on computers running the same software and network. • Ability to connect to other computers running the same software. • Curating potential connections and manually adding IP addresses to available connections. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

McIlraith, Aiden↗
DOE OSTI2022

Luxury iron uptake and storage in pennate diatoms from the equatorial Pacific Ocean

Abstract Iron is a key micronutrient for ocean phytoplankton, and the availability of iron controls primary production and community composition in large regions of the ocean. Pennate diatoms, a phytoplankton group that responds to iron additions in low-iron areas, can have highly variable iron contents, and some groups such as Pseudo-nitzschia, are known to use ferritin to store iron for later use. We quantified and mapped the intracellular accumulation of iron by a natural population of Pseudo-nitzschia from the Fe-limited equatorial Pacific Ocean. A total of 48 h after iron addition, nearly half of the accumulated iron was localized in storage bodies adjacent to chloroplasts believed to represent ferritin. Over the subsequent 48 h, stored iron was distributed to the rest of the cell through subsequent growth and division, partially supporting the iron contents of the daughter cells. This study provides the first quantitative view into the cellular trafficking of iron in a globally relevant phytoplankton group and demonstrates the unique capabilities of synchrotron-based element imaging approaches.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Unlocking AlN Piezoelectric Performance with Earth‐Abundant Dopants

Abstract The increasing demand for high‐performance piezoelectric materials and toxicity and thermal stability issues of the widely used lead zirconate titanates (PZT) have spurred a search for better alternatives in electronic devices. In comparison to PZT, group III nitrides such as aluminum nitride (AlN), are only weakly piezoelectric, but doping AlN with scandium (Sc) improves the piezoelectric response by nearly 500%. Relative to PZT, doped‐AlN piezoelectric materials are advantageous because they are far more compatible with complementary metal–oxide–semiconductor (CMOS) materials, and they maintain both piezoelectric and thermodynamic stability up to very high temperatures. Unfortunately, rare‐earth metals are notoriously expensive, and fabricating stable films with rare‐earth dopants is also challenging, limiting their use in industrial applications. In this work, ab initio calculations are combined with targeted fabrication and experimentation to identify alternative earth‐abundant dopants for AlN from the periodic table d‐block. Amongst the 23 elements screened, it is found that group IVB metals, titanium, zirconium, and hafnium induce large piezoelectric enhancements comparable to Sc. This improvement is traced to shifts in the atomic sublattice structure and changes in the local charge states. In demonstrating a highly accessible and affordable path for technological adaptation of AlN‐based piezoelectrics, this work provides the foundation for sustainable, next‐generation electronics.

Startt, Jacob↗
DOE OSTI2021

Comparative Hydrophobic Core Dynamics Between Wild‐Type Amyloid‐β Fibrils, Glutamate‐3 Truncation, and Serine‐8 Phosphorylation

Abstract Post‐translational modifications (PTMs) of amyloid‐β (Aβ) species are implicated in the modulation of overall toxicities and aggregation propensities. We investigated the internal dynamics in the hydrophobic core of the truncated ΔE3 mutant fibrils of Aβ 1–40 and compared them with prior and new data for wild‐type fibrils as well as with phosphorylated S8 fibrils. Deuteron static solid‐state NMR techniques, spanning line‐shape analysis, longitudinal relaxation, and chemical exchange saturation transfer methods, were employed to assess the rotameric jumps of several methyl‐bearing and aromatic groups in the core of the fibrils. Taken together, the results indicate the rather significant influence of the PTMs on the hydrophobic core dynamics, which propagates far beyond the local site of the chemical modification. The phosphorylated S8 fibrils display an overall rigidifying of the core based on the higher activation barriers of motions than the wild‐type fibrils, whereas the ΔE3 fibrils induce a broader variety of changes, some of which are thermodynamic in nature rather than the kinetic ones.

Vugmeyster, Liliya↗
DOE OSTI2025

Unraveling the pathway towards superionic transport in polymer electrolytes

Ionic transport in polymers is critical for Li-ion batteries, fuel cells, flow batteries and many other energy storage and conversion technologies. A significant enhancement of ion conductivity in polymers may be achieved through an increase in the polarity of side chains and their self-organization into specific morphologies, which can potentially act as percolated ionic structures. However, higher polarity increases attractive interactions within a polymer matrix and slows down its segmental dynamics, which conversely hinders ionic transport. To overcome this tradeoff, we designed the functionalization of a Li salt-doped polymer matrix by tailored amounts of zwitterionic (ZI) groups. Our results suggest the emergence of a self-assembled percolation conductivity regime above a specific ZI concentration, in which ion hopping decouples from segmental dynamics by up to ten orders of magnitude. Consequently, in the highly concentrated ZI regime, our polymeric materials exhibit in their glassy state energy barriers for ion hopping similar to, or even smaller than, those reported for superionic ceramics. Our study also reveals that ion dynamics in the poly(zwitterion) with all monomers carrying ZI groups is significantly faster than that of a monomeric ZI compound, although the latter has much faster structural relaxation. Furthermore, this result highlights the crucial role played by the local morphology on the ion transport of polymer electrolytes and opens a new pathway for the design of superionic polymers, significantly expanding the current limited portfolio of solid-state electrolytes for energy applications.

Ion conductivity↗
DOE OSTI2022

Structural and Electronic Effect Driven Distortions in Visible Light Absorbing Polar Materials A Ta 2 V 2 O 11 ( A = Sr, Pb)

Complex vanadates of tantalum(V), such as ATa 2 V 2 O 11 (A = Sr, Pb), are rare and underrated materials, which have potential application domains that could be substantially expanded, mitigating the existing controversy on their atomic and electronic organization. Herein, we present a thorough structural examination combining synchrotron powder X-ray diffraction-aided distortion mode analysis with computational methods to study hettotypes of SrTa 2 V 2 O 11 (STVO) and PbTa 2 V 2 O 11 (PTVO). Being distinct from the perovskite family due to the presence of [VO 4 ] groups, both compounds are polar dielectric materials with certain similarities to SBT and PBT Aurivillius phases. Applying the model of anions of metallic matrices to the analysis of electron localization functions calculated on top of as-established equilibrium structures helps retrace the effects in the Sr and Pb surroundings on the respective crystal packings of STVO and PTVO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Machine-learning force-field models for dynamical simulations of metallic magnets

We review recent advances in machine-learning (ML) force-field methods for Landau–Lifshitz–Gilbert simulations of itinerant electron magnets, focusing on their scalability and transferability. Built on the principle of locality, a deep neural-network model is developed to efficiently and accurately predict electron-mediated forces governing spin dynamics. Symmetry-aware descriptors constructed through a group-theoretical approach ensure rigorous incorporation of both lattice and spin-rotation symmetries. The framework is demonstrated using the prototypical s-d exchange model widely employed in spintronics. ML-enabled large-scale simulations reveal novel nonequilibrium phenomena, including anomalous coarsening of tetrahedral spin order on the triangular lattice and the freezing of phase-separation dynamics in lightly hole-doped, strong-coupling square-lattice systems. These results establish ML force-field frameworks as scalable, accurate, and versatile tools for modeling nonequilibrium spin dynamics in itinerant magnets.

Artificial neural networks↗
DOE OSTI2026

Ferrimagnetic Order in Tetragonal Antiperovskite Mn3GeN

The crystal and magnetic structures of the nitride antiperovskite M⁢n3⁢GeN reveals ferrimagnetic order stemming from a distorted kagome-derived lattice of the Mn atoms. Polycrystalline M⁢n3⁢GeN was synthesized via a solid-state reaction and characterized using neutron powder diffraction, dc magnetometry, and first-principles calculations. Rietveld refinement reveals near-stoichiometric composition (M⁢n3⁢Ge⁢N0.992⁢(7)) adopting a tetragonal 𝐼⁢4/𝑚⁢𝑐⁢𝑚 structure at 𝑇=500K and below, featuring axially distorted and tilted [NM⁢n6] octahedra that result in a buckled Mn kagome lattice. On heating, the tetragonal distortion and octahedral tilt angle decrease continuously before transitioning to the cubic 𝑃⁢𝑚⁢3⁢𝑚 antiperovskite phase at 𝑇≈527K. Neutron diffraction and magnetometry together reveal noncollinear ferrimagnetic ordering. For 30K≤𝑇≤500K, the magnetic structure is described by magnetic space group 𝐼⁢𝑏⁢𝑎′⁢𝑚′ (72.544), with inequivalent Mn1 and Mn2 sublattices that couple antiferromagnetically to yield a net moment. Density-functional theory-based calculations show that the different local moments originate from the bandwidths associated with distinct Mn–N bond lengths. Temperature-dependent refinements reveal distinct differences in the thermal disordering profiles of the Mn1 and Mn2 sublattices. These findings reveal a subtlety in the magnetic and structural behavior of M⁢n3⁢GeN, highlighting the interplay between structural distortions, magnetic ordering, and electronic structure in kagome-derived antiperovskite materials.

36 MATERIALS SCIENCE↗