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DOE OSTI2025

X-ray-diffraction and electrical-transport imaging of superconducting superhydride (La,Y)H 10

Understanding how microscopic structural domains govern macroscopic electronic properties is central to advancing hydride superconductors, yet such correlations remain poorly resolved under pressure. We report the synthesis and characterization of (La 0.9 Y 0.1 )H 10 superhydrides exhibiting coexisting cubic $Fm\bar{3}m$ and $P6_3/mmc$ hexagonal clathrate phases observed over the pressure range from 168 GPa down to 136 GPa. Using synchrotron-based X-ray diffraction imaging at the upgraded Advanced Photon Source, we spatially resolved μm-scale distributions of these phases, revealing structural inhomogeneity across the sample. Four-probe resistance measurements confirmed superconductivity with two distinct transitions: an onset at 244 K associated with the cubic phase and a second near 220 K linked to the hexagonal phase. Notably, resistance profiles collected from multiple current and voltage permutations showed variations in transition width and onset temperature that correlated with the spatial phase distribution. These findings demonstrate a direct connection between local structural domains and superconducting behavior.

Materials science↗

DOE OSTI2025

Current understanding of Oxidative Coupling of Methane (OCM) reaction over supported Mn-Na 2 WO 4 catalysts

This perspective reviews the current understanding of the Oxidative Coupling of Methane (OCM) reaction over the supported Mn-Na 2 WO 4 /SiO 2 catalyst, with a focus on recent insights gained from state-of-the-art in-situ and operando spectroscopic characterization and chemical probe experiments under controlled environments. The supported Mn-Na 2 WO 4 /SiO 2 catalyst exhibits dynamic structural changes during the OCM reaction, involving multiple reactive lattice and adsorbed oxygen species, each associated with different oxide phases. These oxygen species play distinct roles in various steps of the OCM mechanism. The catalytic active sites for activation of CH 4 are associated with isolated surface Na-WO x sites on the SiO 2 support and the role of surface MnO x sites on SiO 2 is to oxidatively dehydrogenate C 2 H 6 to C 2 H 4 . Furthermore, this paper provides a detailed discussion of these roles and also introduces new experimental data from Temporal Analysis of Products (TAP) studies to clarify the ongoing debate in the literature regarding the contributions of lattice versus adsorbed oxygen species in OCM reaction product formation. Additionally, recommendations are offered for optimizing the performance of supported Mn-Na 2 WO 4 /SiO 2 catalysts to enhance CH 4 activation and C 2 product selectivity.

03 - NATURAL GAS↗

DOE OSTI2023

Influence of External Conditions on the Black-to-Yellow Phase Transition of CsPbI 3 Based on First-Principles Calculations: Pressure and Moisture

All-inorganic CsPbI 3 perovskite has emerged as a promising candidate for next-generation solar cells. However, owing to the poor structural stability of black phase CsPbI 3 perovskite at room temperature, it spontaneously transforms to the yellow, photoinactive, nonperovskite phase at room temperature, limiting further development of CsPbI 3 perovskite solar cells. Here, to better understand the mechanism driving such undesirable phase transformation, we examine the thermodynamics and kinetics associated with γ-to-δ phase transformation using density functional theory calculation. A solid-state nudged elastic band method was employed to find minimum energy pathways assuming a concerted solid-state phase transformation between these two phases. The gas molecules representing atmospheric (H 2 O, O 2 , and N 2 ) and inert (Ar) ambient environments, as well as applied external pressure, were considered to examine the influence of external conditions on the black-to-yellow phase transition. Our calculation reveals that, with increasing pressure, the thermodynamic driving force for converting the γ-phase to the δ-phase increases, whereas a larger activation energy must be overcome for the phase transition to occur. We also investigate the moisture-induced phase transformation with an H 2 O molecule and its dissociated species (H + /OH – ) and demonstrate that the reaction energy barriers can be significantly lowered in the presence of H 2 O or OH – . On the other hand, other nonpolar species (O 2 , N 2 , and Ar) have a negligible effect on the phase transformation kinetics, while they might reduce the thermodynamic driving force for the phase transformation and suppress the undesirable phase transformation. Our theoretical prediction could support recent observations that the γ-to-δ phase transformation occurs rapidly and catalytically in the presence of moisture, whereas in dry argon and dry oxygen atmospheres, the γ-CsPbI 3 remains stable.

14 SOLAR ENERGY↗

DOE OSTI2020

Long range frequency chirping of Alfvén eigenmodes

In this work, a theoretical framework has been developed for an NBI scenario to model the hard non-linear evolution of global Alfvén eigenmodes (GAEs) where the adiabatic motion of phase-space structures (holes and clumps), associated with frequency chirping, occurs in generalized phase-space of slowing down energetic particles. The radial profile of the GAE is expanded using finite elements, which allows an update of the mode structure as the mode frequency chirps. Constants of motion are introduced to track the dynamics of energetic particles during frequency chirping by implementing proper action-angle variables and canonical transformations which reduce the dynamics essentially to 1D. Consequently, we specify whether the particles are drifting inward/outward as the frequency deviates from the initial MHD eigenfrequency. Using the principle of least action, we have derived the non-linear equation describing the evolution of the radial profile by varying the total Lagrangian of the system with respect to the weights of the finite elements. For the choice of parameters in this work, it is shown that the peak of the radial profile is shifted and also broadens due to frequency chirping. The time rate of frequency change is also calculated using the energy balance and we show that the adiabatic condition remains valid once it is satisfied. This model clearly illustrates the theoretical treatment to study the long-range adiabatic frequency sweeping events observed for Alfvén gap modes in real experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1986

A study of over-reflection in viscous Poiseuille flow

It is shown that viscous Poiseuille flow sustains wave propagation in its center region for waves whose phase speed is less than the maximum flow speed. When, moreover, there are critical levels, there exists a range of phase speeds for which over-reflection occurs, and this range corresponds exactly to the range for which unstable eigenmodes exist. Consistent with the conjecture of Lindzen and Barker (1985), it is found that viscous boundary layers around the critical level and at the wall replace the exponential regions and wave sinks required for inviscid over-reflection. It is found that over-relection is confined to phase speeds for which these two boundary layers are in close proximity, rather than widely separated or substantially overlapping. Over-reflection is inevitably associated with a wave phase tilt opposite in direction to the shear at the critical level. All other cases yield a phase tilt in the direction of the shear. The former is consistent with the condition for the Orr (1977) mechanism to produce amplification (Boyd 1983).

Lindzen, R. S.↗

NASA NTRS1993

An extended UTD analysis for the scattering and diffraction from cubic polynomial strips

Spline and polynomial type surfaces are commonly used in high frequency modeling of complex structures such as aircraft, ships, reflectors, etc. It is therefore of interest to develop an efficient and accurate solution to describe the scattered fields from such surfaces. An extended Uniform Geometrical Theory of Diffraction (UTD) solution for the scattering and diffraction from perfectly conducting cubic polynomial strips is derived and involves the incomplete Airy integrals as canonical functions. This new solution is universal in nature and can be used to effectively describe the scattered fields from flat, strictly concave or convex, and concave convex boundaries containing edges. The classic UTD solution fails to describe the more complicated field behavior associated with higher order phase catastrophes and therefore a new set of uniform reflection and first-order edge diffraction coefficients is derived. Also, an additional diffraction coefficient associated with a zero-curvature (inflection) point is presented. Higher order effects such as double edge diffraction, creeping waves, and whispering gallery modes are not examined. The extended UTD solution is independent of the scatterer size and also provides useful physical insight into the various scattering and diffraction processes. Its accuracy is confirmed via comparison with some reference moment method results.

Constantinides, E. D.↗

NASA NTRS2011

Observational Evidence of Aerosol Enhancement of Lightning Activity and Convective Invigoration

Lightning activity over the West Pacific Ocean east of the Philippines is usually much less frequent than over the nearby maritime continents. However, in 2005 the Lightning Imaging Sensor (LIS) aboard the TRMM satellite observed anomalously high lightning activity in that area. In the same year the Moderate resolution Imaging Spectroradiometer (MODIS) measured anomalously high aerosol loading. The high aerosol loading was traced to volcanic activity, and not to any factor linked to meteorology, disentangling the usual convolution between aerosols and meteorology. We show that in general lightning activity is tightly correlated with aerosol loadings at both inter-annual and biweekly time scales. We estimate that a approximately 60% increase in aerosol loading leads to more than 150% increase in lightning flashes. Aerosols increase lightning activity through modification of cloud microphysics. Cloud ice particle sizes are reduced and cloud glaciation is delayed to colder temperature when aerosol loading is increased. TRMM precipitation radar measurements indicate that anomalously high aerosol loading is associated with enhanced cloud mixed phase activity and invigorated convection over the maritime ocean. These observed associations between aerosols, cloud microphysics, morphology and lightning activity are not related to meteorological variables or ENSO events. The results have important implications for understanding the variability of lightning and resulting aerosol-chemistry interactions.

Yuan, Tianle↗

DOE OSTI2023

Metal–insulator transition in composition-tuned nickel oxide films

Abstract Thin films of the solid solution Nd 1 − x La x NiO 3 are grown in order to study the expected 0 K phase transitions at a specific composition. We experimentally map out the structural, electronic and magnetic properties as a function of x and a discontinuous, possibly first order, insulator–metal transition is observed at low temperature when x = 0.2. Raman spectroscopy and scanning transmission electron microscopy show that this is not associated with a correspondingly discontinuous global structural change. On the other hand, results from density functional theory (DFT) and combined DFT and dynamical mean field theory calculations produce a 0 K first order transition at around this composition. We further estimate the temperature-dependence of the transition from thermodynamic considerations and find that a discontinuous insulator–metal transition can be reproduced theoretically and implies a narrow insulator–metal phase coexistence with x . Finally, muon spin rotation ( µ SR) measurements suggest that there are non-static magnetic moments in the system that may be understood in the context of the first order nature of the 0 K transition and its associated phase coexistence regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Topological and magnetic properties of a noncollinear spin state on a honeycomb lattice in a magnetic field

Here, this paper studies the topological and magnetic properties of a noncollinear spin state on a honeycomb lattice that evolves from coplanar to ferromagnetic with a magnetic field applied along the z axis. The coplanar state is stabilized by nearest-neighbor ferromagnetic interactions, single-ion anisotropy along z, and DzyaloshinskiiMoriya interactions between next-nearest-neighbor sites. Below the critical field H$_c$ that aligns the spins, the magnetic unit cell contains six sites and the spin dynamics contains six magnon modes. Although the classical energy is degenerate with respect to the twist angle φ between nearest-neighbor spins, the dependence of the free energy on φ at low temperatures is dominated by the magnon zero-point energy, which contains extremum at φ = πl/3 for integer l. The only unique ground states GS(φ) have l = 0 or 1. For H < H$'_c$, the zero-point energy has minima at even l and the ground state is GS(0); for H$'_c$ < H < H$'_c$, the zero-point energy has minima at odd l and the ground state is GS(π/3). In GS(0), the magnon density of states exhibits five distinct topological phases with increasing field associated with the opening and closing of energy gaps between two or three magnonic bands. While the Berry curvature vanishes for the coplanar φ = 0 phase in zero field, the Berry curvature and Chern numbers exhibit signatures of the five topological phases below H$'_c$. Whereas the Berry curvature and Chern number are sensitive to changes in the magnon density of states within GS(π/3), the inelastic spectrum S(k,ω) is sensitive to changes in the intensity of the magnon modes in the different magnetic phases GS(0) and GS(π/3) rather than the five topological phases within GS(π/3).

Fishman, Randy S. [Oak Ridge National Laboratory (↗

DOE OSTI2024

Air-coupled tsunamis generated from impacts and airbursts: Our understanding before Hunga-Tonga Hunga-Ha'apai

The effort to prevent or mitigate the effects of an impact on Earth is known as planetary defense. A significant component of planetary defense research involves risk assessment. Much of our understanding of the risk from near-Earth objects comes from the geologic record in the form of impact craters, but not all asteroid impacts are crater-forming events. Small asteroids explode before reaching the surface, generating an airburst, and most impacts into the ocean do not penetrate the water to form a crater in the sea floor. The risk from these non-crater-forming ocean impacts and airbursts is difficult to quantify and represents a significant uncertainty in our assessment of the overall threat. We are currently working to better understand impact scenarios that can generate dangerous tsunamis. One of the suggested mechanisms for the production of asteroid–generated tsunamis is by direct coupling of the pressure wave to the water, analogous to the means by which a moving weather front can generate a meteotsunami. To test this hypothesis, we ran a series of airburst simulations and provided time-resolved pressure and wind profiles to use as source functions for tsunami models. We used the CTH hydrocode to model the various airburst scenarios to compare to the results of other simulations and provide time dependent boundary conditions as input to shallow-water wave propagation codes. The strongest and most destructive meteotsunamis are generated by atmospheric pressure oscillations with amplitudes of only a few hPa1 (mbar), corresponding to changes in sea level of a few cm. The resulting wave is strongest when there is a resonance between the ocean and the atmospheric forcing. A Proudman resonance takes place when the atmospheric disturbance’s translational speed (U) equals the longwave phase speed $\sqrt{gh}$ of shallow water wave. Coupling is strongest when the Froude number (Fr=U/c) is unity. A weather front propagates much slower than the speed of sound, so meteotsunamis are most common and dangerous in shallow bodies of water such as the Mediterranean Sea or Lake Michigan. By contrast, the blast wave from an airburst or crater-forming impact propagates at a speed faster than a tsunami in the deepest ocean, and a Proudman resonance cannot be achieved even though the overpressures are orders of magnitude greater. However, blast wave profiles are N-waves in which a sharp shock wave leading to overpressure is followed by a more gradual rarefaction to a much longer-duration underpressure phase. Even though the blast outruns the water wave it is forcing, the tsunami should continue to be driven by the out-of-resonance gradient associated with the suction phase, which may depend strongly on the details of the airburst or impact scenario. The open question is whether there are any conditions under which such an airburst-driven tsunami can be dangerous enough to contribute to the overall impact risk. We have also identified other potential mechanisms for airburst-generated tsunamis: 1) reaction force at the surface from the plume ejected into space, which carries significant momentum, 2) expanding toroidal vortices at the surface, which travel more slowly than the shock wave and can generate a Proudman resonance in relatively shallow ocean (such as continental shelf), and 3) steam explosion from seawater ablation by a “Type II” (Libyan Desert Glass-type) airburst in which the hot vapor jet descends to the surface. On January 15, 2022, the Hunga-Tonga Hunga-Ha’apai volcano, located approximately 60 km north of Tongatapu, the main island of Tonga, violently erupted with a powerful explosion, culminating the period of volcanic activity that started in December of 2021. This event and resulting tsunamis provided an existence proof for the air pressure wave coupling mechanism we proposed. It also suggests that it can be stronger and more significant over much greater distances than we contemplated, leading to global tsunamis associated with impact events on land as well as in the water. Large atmospheric explosions generate global Lamb waves with larger amplitudes, longer periods, and slower speeds than the local and regional blast waves we modeled prior to that event. This paper reviews our analysis and modeling of airburst-driven tsunamis prior to the 2022 Hunga-Tonga Hunga-Ha’apai tsunami, which was the subject of two presentations at the 2023 Planetary Defense Conference and is the subject of another paper currently in preparation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

A Hindcast Approach to Diagnosing the Equatorial Pacific Cold Tongue SST Bias in CESM1

An ensemble seasonal hindcast approach is used to investigate the development of the equatorial Pacific Ocean cold sea surface temperature (SST) bias and its characteristic annual cycle in the Community Earth System Model, version 1 (CESM1). In observations, eastern equatorial Pacific SSTs exhibit a warm phase during boreal spring and a cold phase during late boreal summer–autumn. The CESM1 climatology shows a cold bias during both warm and cold phases. In our hindcasts, the cold bias during the cold phase develops in less than 6 months, whereas the cold bias during the warm phase takes longer to emerge. The fast-developing cold-phase cold bias is associated with too-strong vertical advection and easterly wind stress over the eastern equatorial region. The antecedent boreal summer easterly wind anomalies also appear in atmosphere-only simulations, indicating that the errors are intrinsic to the atmosphere component. For the slower-developing warm-phase cold bias, we find that the too-cold SSTs over the equatorial region are associated with a slowly evolving upward displacement of subsurface ocean zonal currents and isotherms that can be traced to the ocean component.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Understanding Melting and Freezing/Solidification and the Associated Effects on Heat Transfer

Phase change (solid/liquid or liquid/vapor) is a process that enables a large heat transfer capacity for a broad range of engineering applications, such as steam generators, condensers, thermal energy storage, thermosyphons, and heat pipes. Water has been the most usable phase-change cooling medium. Advanced applications are proposing alkali metals (e.g., sodium, potassium, lithium) to increase the total heat transfer rate for moderate and high-temperature applications. Sodium and potassium have the advantage of relatively low melting temperatures (98 and 64°C, respectively) make them suitable for high-temperature applications (700–1100 K). At too high of temperatures (above 1200 K), lithium is an excellent choice as a working fluid because of its high latent heat vaporization and high-surface tension. The low vapor pressure of alkali metals makes them candidates for closed spaces applications, such as thermosyphons and heat pipes. Lithium has the lowest vapor pressure than potassium and sodium, which can work at a much higher temperature without over-pressurizing the container.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1972

Calculative techniques for transonic flows about certain classes of wing-body combinations, phase 2

Theoretical analysis and associated computer programs were developed for predicting properties of transonic flows about certain classes of wing-body combinations. The procedures used are based on the transonic equivalence rule and employ either an arbitrarily-specified solution or the local linerization method for determining the nonlifting transonic flow about the equivalent body. The class of wind planform shapes include wings having sweptback trailing edges and finite tip chord. Theoretical results are presented for surface and flow-field pressure distributions for both nonlifting and lifting situations at Mach number one.

Stahara, S. S.↗

NASA NTRS1983

Fuel containment and damage tolerance for large composite primary aircraft structures. Phase 1: Testing

Technical problems associated with fuel containment and damage tolerance of composite material wings for transport aircraft were identified. The major tasks are the following: (1) the preliminary design of damage tolerant wing surface using composite materials; (2) the evaluation of fuel sealing and lightning protection methods for a composite material wing; and (3) an experimental investigation of the damage tolerant characteristics of toughened resin graphite/epoxy materials. The test results, the test techniques, and the test data are presented.

Sandifer, J. P.↗

NASA NTRS1985

Fuel containment and damage tolerance in large composite primary aircraft structures. Phase 2: Testing

Technical issues associated with fuel containment and damage tolerance of composite wing structures for transport aircraft were investigated. Material evaluation tests were conducted on two toughened resin composites: Celion/HX1504 and Celion/5245. These consisted of impact, tension, compression, edge delamination, and double cantilever beam tests. Another test series was conducted on graphite/epoxy box beams simulating a wing cover to spar cap joint configuration of a pressurized fuel tank. These tests evaluated the effectiveness of sealing methods with various fastener types and spacings under fatigue loading and with pressurized fuel. Another test series evaluated the ability of the selected coatings, film, and materials to prevent fuel leakage through 32-ply AS4/2220-1 laminates at various impact energy levels. To verify the structural integrity of the technology demonstration article structural details, tests were conducted on blade stiffened panels and sections. Compression tests were performed on undamaged and impacted stiffened AS4/2220-1 panels and smaller element tests to evaluate stiffener pull-off, side load and failsafe properties. Compression tests were also performed on panels subjected to Zone 2 lightning strikes. All of these data were integrated into a demonstration article representing a moderately loaded area of a transport wing. This test combined lightning strike, pressurized fuel, impact, impact repair, fatigue and residual strength.

Sandifer, J. P.↗

NASA NTRS1993

Liquid crystalline order in mucus

Mucus plays an exceptionally wide range of important biological roles. It operates as a protective, exchange, and transport medium in the digestive, respiratory, and reproductive systems of humans and other vertebrates. Mucus is a polymer hydrogel. It is secreted as discrete packages (secretory granules) by specialized secretory cells. Mucus hydrogel is stored in a condensed state inside the secretory granules. Depending upon the architecture of their constituent macromolecules and on the composition of the solvent, polymer gels can form liquid crystalline microstructures, with orientational order being exhibited over optically resolvable distances. Individual mucin molecules consist of alternating rigid segments (heavily glycosylated; hydrophilic) and flexible segments (nonglycosylated; hydrophobic). Polymer molecules consisting of rigid units linked by flexible spacers are frequently associated with liquid crystalline behavior, which again raises the possibility that mucus could form anisotropic fluid phases. Suggestions that mucins may be self-associating in dilute solution have previously been challenged on the basis of sedimentation-equilibrium studies performed on mucus in which potential sites of association were competitively blocked with inhibitors. However, the formation of stable liquid crystalline phases does not depend on the existence of inter- or intramolecular associations; these phases can form on the basis of steric considerations alone.

NASA Discipline Number 40-20↗

DOE OSTI2024

Multimodal Approach Reveals the Symmetry-Breaking Pathway to the Broken Helix in EuIn 2 ⁢As 2

Understanding and manipulating emergent phases, which are themes at the forefront of quantum-materials research, rely on identifying their underlying symmetries. This general principle has been particularly prominent in materials with coupled electronic and magnetic degrees of freedom, in which magnetic order influences the electronic band structure and can lead to exotic topological effects. However, identifying symmetry of a magnetically ordered phase can pose a challenge, particularly in the presence of small domains. Here we introduce a multimodal approach for determining magnetic structures, which combines symmetry-sensitive optical probes, scattering, and group-theoretical analysis. We apply it to EuIn 2 ⁢As 2 , a material that has received attention as a candidate axion insulator. While first-principles calculations predict this state on the assumption of a simple collinear antiferromagnetic structure, subsequent neutron-scattering measurements reveal a much more intricate magnetic ground state characterized by two coexisting magnetic wave vectors reached by successive thermal phase transitions. The proposed high- and low-temperature phases are a spin helix and a state with interpenetrating helical and Néel antiferromagnetic order termed a “broken helix,” respectively. Employing a multimodal approach, we identify the magnetic structure associated with these two phases of EuIn 2 ⁢As 2 . We find that the higher-temperature phase is characterized by a variation of the magnetic moment amplitude from layer to layer, with the moment vanishing entirely in every third Eu layer. The lower-temperature structure is similar to the broken helix, with one important difference: Because of local strain, the relative orientation of the magnetic structure and the lattice is not fixed. Consequently, the symmetry required to protect the axion phase is not generically protected in EuIn 2 ⁢As 2 , but we show that it can be restored if the magnetic structure is tuned with uniaxial strain. Finally, we present a spin Hamiltonian that identifies the spin interactions that account for the complex magnetic order in EuIn 2 ⁢As 2 . Our work highlights the importance of a multimodal approach in determining the symmetry of complex order parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1994

Episodic nitrous oxide soil emissions in Brazilian savanna (cerrado) fire-scars

The seasonally burned cerrados of Brazil are the largest savanna-type ecosystem of South America and their contribution to the global atmospheric nitrous oxide (N20) budget is unknown. Four types of fire-scarred cerrado along a vegetation gradient from grassland to forest were investigated during the wet season of 1992/93. The effect of fire and subsequent water additions on epiodic emissions of N2O and the associated profile dynamic of soil/gas phase N2O concentrations were studied for several months. Additionally, the effect on episodic emissions of N2O of nitrate and glucose additions to a cerrado soil after fire and the associated profile dynamic of soil/gas phase N2O mixing ratios were determined. Finally, N2O episodic emissions in cerrado converted to corn, soybean, and pasture fields were investigated during one growing/wet season. Results showed N2O consumption/emission for the four fire-scared savanna ecosystems, for nitrogen and carbon fertilization, and for agriculture/pasture ranging from -0.3 to +0.7, 1.8 to 9.1, and 0.5 to 3.7 g N2O-N ha(exp -1) d(exp -1), respectively. During the wet season the cerrado biome does not appear to be a major source of N2O to the troposphere, even following fire events. However, the results of this study suggest that conversion of the cerrado to high input agriculture, with liming and fertilization, can increase N2O emissions more than ten fold.

Nobre, A. D.↗