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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Axial vs equatorial: Capturing the intramolecular charge transfer state geometry in conformational polymorphic crystals of a donor–bridge–acceptor dyad in nanosecond-time-scale

Two conformational polymorphs of a donor–bridge–acceptor (D-B-A) dyad, p-(CH 3 ) 2 N-C 6 H 4 -(CH 2 ) 2 -(1-pyrenyl)/PyCHDMA, were studied, where the electron donor (D) moiety p-(CH 3 ) 2 N-C 6 H 4 /DMA is connected through a bridging group (B), –CH 2 –CH 2 –, to the electron acceptor (A) moiety pyrene. Though molecular dyads like PyCHDMA have the potential to change solar energy into electrical current through the process of photoinduced intramolecular charge transfer (ICT), the major challenge is the real-time investigation of the photoinduced ICT process in crystals, necessary to design solid-state optoelectronic materials. The time-correlated single photon counting (TCSPC) measurements with the single crystals showed that the ICT state lifetime of the thermodynamic form, PyCHDMA1 (pyrene and DMA: axial), is ~3 ns, whereas, for the kinetic form, PyCHDMA20 (pyrene and DMA: equatorial), it is ~7 ns, while photoexcited with 375 nm radiation. The polymorphic crystals were photo-excited and subsequently probed with a pink Laue x-ray beam in time-resolved x-ray diffraction (TRXRD) measurements. The TRXRD results suggest that in the ICT state, due to electron transfer from the tertiary N-atom in DMA moiety to the bridging group and pyrene moiety, a decreased repulsion between the lone-pair and the bond-pair at N-atom induces planarity in the C–N–(CH 3 ) 2 moiety, in both polymorphs. The Natural Bond Orbital calculations and partial atomic charge analysis by Hirshfeld partitioning also corroborated the same. Although the interfragment charge transfer (IFCT) analysis using the TDDFT results showed that for the charge transfer excitation in both conformers, the electrons were transferred from the DMA moiety to mostly the pyrene moiety, the bridging group has little role to play in that.

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

A perspective on the device physics of lead halide perovskite semiconducting detector for gamma and x-ray sensing

Metal-halide perovskites are emerging materials for radiation sensing featuring high absorption cross section, high charge mobility, and long carrier lifetime enabling superior detection efficiencies even at room temperature. Perovskite detector technologies are more complex involving different detecting modes and device architectures. Here, to elucidate the working principles, we provide a Perspective on the device structures and the operational principles of halide perovskite direct conversion detectors for radiation sensing. We will first discuss different detection modes and introduce the commonly used device architectures and their working principles. Based on our work and pioneer developments in the field, we will next compare the performances of the reported detectors. Additionally, we will summarize the single crystal detectors and polycrystalline thin film devices and discuss their advantages and disadvantages for different applications. Finally, we provide a future Perspective on the critical problems that must be addressed to commercialize this technology.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Temperature dependence of resistivity of carbon micro/nanostructures: Microscale spatial distribution with mixed metallic and semiconductive behaviors

The temperature coefficient of resistivity (θ T ) of carbon-based materials is a critical property that directly determines their electrical response upon thermal impulses. It could have metal- (positive) or semiconductor-like (negative) behavior, depending on the combined temperature dependence of electron density and electron scattering. Its distribution in space is very difficult to measure and is rarely studied. Here, for the first time, we report that carbon-based micro/nanoscale structures have a strong non-uniform spatial distribution of θ T . This distribution is probed by measuring the transient electro-thermal response of the material under extremely localized step laser heating and scanning, which magnifies the local θ T effect in the measured transient voltage evolution. For carbon microfibers (CMFs), after electrical current annealing, θ T varies from negative to positive from the sample end to the center with a magnitude change of >130% over <1 mm. This θ T sign change is confirmed by directly testing smaller segments from different regions of an annealed CMF. For micro-thick carbon nanotube bundles, θ T is found to have a relative change of >125% within a length of ~2 mm, uncovering strong metallic to semiconductive behavior change in space. In conclusion, our θ T scanning technique can be readily extended to nm-thick samples with μm scanning resolution to explore the distribution of θ T and provide a deep insight into the local electron conduction.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Review of the second charged-particle transport coefficient code comparison workshop

We report the results of the second charged-particle transport coefficient code comparison workshop, which was held in Livermore, California on 24–27 July 2023. This workshop gathered theoretical, computational, and experimental scientists to assess the state of computational and experimental techniques for understanding charged-particle transport coefficients relevant to high-energy-density plasma science. Data for electronic and ionic transport coefficients, namely, the direct current electrical conductivity, electron thermal conductivity, ion shear viscosity, and ion thermal conductivity were computed and compared for multiple plasma conditions. Additional comparisons were carried out for electron–ion properties such as the electron–ion equilibration time and alpha particle stopping power. Overall, 39 participants submitted calculated results from 18 independent approaches, spanning methods from parameterized semi-empirical models to time-dependent density functional theory. In the cases studied here, we find significant differences—several orders of magnitude—between approaches, particularly at lower temperatures, and smaller differences—roughly a factor of five—among first-principles models. We investigate the origins of these differences through comparisons of underlying predictions of ionic and electronic structure. The results of this workshop help to identify plasma conditions where computationally inexpensive approaches are accurate, where computationally expensive models are required, and where experimental measurements will have high impact.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Assessing the performance of MagLIF with 3D MHD simulations

The Magnetized Liner Inertial Fusion (MagLIF) experimental platform at Sandia National Laboratories has realized a number of recent improvements in electrical current and laser preheat coupling but fusion yields are below expectations, based on modeling with clean (that is, simulations with no interfacial instabilities and no mix) two-dimensional (2D) magneto-hydrodynamics (MHD) simulations, by a factor of 5 or more. However, magnetized liner implosions are known to produce helical magneto-Rayleigh–Taylor (MRT) modes and complex stagnation structures that cannot be directly modeled in 2D. This paper presents the results of 3D HYDRA MHD simulations, including helical MRT, showing that degradation from these instabilities can readily reproduce experimental yields, but it is difficult to simultaneously match the yield along with inferred fuel temperature, pressure, and burn history (assessed with x-rays), which are larger in the experiments considered here. Additional analysis methods and future experiments are proposed to help address the discrepancies. The 3D simulations also show, without substantive improvements to stability, changing the applied Bz or preheat is unlikely to increase performance of MagLIF to the same degree as clean 2D simulations. Finally, the first 3D HYDRA simulations with the Hall term show the ab initio production of helical MRT and produce a clear change in stagnation morphology compared to pre-seeded simulations without Hall. In spite of the differences, the simulations still produce comparable fusion performance but with longer, lower power, neutron yield history.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Ionization effects in single-shot carrier-envelope phase detection with gas-gap devices

The carrier-envelope phase (CEP) is a key parameter for attosecond waveform control of ultrashort laser pulses. For laser systems with high repetition rates, however, single-shot CEP detection is still challenging. Building on recent findings on phase detection with electric current generation in gases, we show that with an optimized detection method, a long-term stable single-shot phase detection is feasible. We investigate the achievable performance depending on various parameters such as pulse duration, gas pressure, or incident intensity. The latter exhibits a regime where the saturation of the ionization process boosts the phase sensitivity of the signal, which is elucidated by numerical calculations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Magnetochiral tunneling in paramagnetic Co 1/3 NbS 2

Electric currents have the intriguing ability to induce magnetization in nonmagnetic crystals with sufficiently low crystallographic symmetry. Some associated phenomena include the non-linear anomalous Hall effect in polar crystals and the nonreciprocal directional dichroism in chiral crystals when magnetic fields are applied. In this work, we demonstrate that the same underlying physics is also manifested in the electronic tunneling process between the surface of a nonmagnetic chiral material and a magnetized scanning probe. In the paramagnetic but chiral metallic compound Co 1/3 NbS 2 , the magnetization induced by the tunneling current is shown to become detectable by its coupling to the magnetization of the tip itself. This results in a contrast across different chiral domains, achieving atomic-scale spatial resolution of structural chirality. To support the proposed mechanism, we used first-principles theory to compute the chirality-dependent current-induced magnetization and Berry curvature in the bulk of the material. Our demonstration of this magnetochiral tunneling effect opens up an avenue for investigating atomic-scale variations in the local crystallographic symmetry and electronic structure across the structural domain boundaries of low-symmetry nonmagnetic crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A transient near to far field transformation method and verification benchmarking procedure

The numerical calculation of electromagnetic far fields in the time-domain requires a near to far field transformation (NTFF) method. While time-domain NTFF methods for popular finite-difference time-domain (FDTD) approaches are well established, there is little discourse on NTFF methods for finite-element time-domain (FETD) codes. Here, this work is concerned with the development of an NTFF method for the Empire FETD code, which utilizes curl and divergence conforming elements. This discretization presents a difficulty in obtaining the equivalent electric current for the NTFF. Straightforward finite element interpolation of the fields is shown to give poor accuracy. Alternative interpolation methods are recommended. An expanding magnetic quadrupole pulse benchmark problem, which is fully developed in the appendices, provides the basis for quantitative comparison.

FETD↗
DOE OSTI2022

Exploring extreme magnetization phenomena in directly driven imploding cylindrical targets

Abstract This paper uses extended-magnetohydrodynamics (MHD) simulations to explore an extreme magnetized plasma regime realizable by cylindrical implosions on the OMEGA laser facility. This regime is characterized by highly compressed magnetic fields (greater than 10 kT across the fuel), which contain a significant proportion of the implosion energy and induce large electrical currents in the plasma. Parameters governing the different magnetization processes such as Ohmic dissipation and suppression of instabilities by magnetic tension are presented, allowing for optimization of experiments to study specific phenomena. For instance, a dopant added to the target gas-fill can enhance magnetic flux compression while enabling spectroscopic diagnosis of the imploding core. In particular, the use of Ar K-shell spectroscopy is investigated by performing detailed non-LTE atomic kinetics and radiative transfer calculations on the MHD data. Direct measurement of the core electron density and temperature would be possible, allowing for both the impact of magnetization on the final temperature and thermal pressure to be obtained. By assuming the magnetic field is frozen into the plasma motion, which is shown to be a good approximation for highly magnetized implosions, spectroscopic diagnosis could be used to estimate which magnetization processes are ruling the implosion dynamics; for example, a relation is given for inferring whether thermally driven or current-driven transport is dominating.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Diagnosing electric and magnetic fields in laser-driven coil targets

Laser-driven capacitor coils are widely used to generate intense magnetic fields for various applications in high-energy-density (HED) physics research. Accurate measurement of the magnetic fields is essential but challenging, due to the overlapping contributions from magnetic and electric fields in proton radiography, which is the primary tool diagnosing the field generation around the coils. In this study, we systematically analyze proton radiographs obtained from laser-driven capacitor-coil targets along two orthogonal axes under various electromagnetic field conditions, including magnetic field only, electric field only, and combined electromagnetic fields. By analyzing key features in the radiographs, we distinguish and characterize the respective contributions from magnetic and electric fields. Using detailed simulations validated by experimental benchmarks, methods to isolate and quantify the magnetic field and electric field are given. The methods are successfully applied to determine the electric current and charge distribution in a double coil configuration. Our findings provide insights into improving the diagnostic capability of proton radiography, potentially leading to more accurate measurements of electromagnetic fields and enhancing the utility of laser-driven capacitor coils in HED experiments.

electromagnetic field diagnostics↗
DOE OSTI2022

An overview of magneto-inertial fusion on the Z Machine at Sandia National Laboratories

We present an overview of the magneto-inertial fusion (MIF) concept MagLIF (Magnetized Liner Inertial Fusion) pursued at Sandia National Laboratories and review some of the most prominent results since the initial experiments in 2013. In MagLIF, a centimeter-scale beryllium tube or "liner" is filled with a fusion fuel, axially pre-magnetized, laser pre-heated, and finally imploded using up to 20 MA from the Z machine. All of these elements are necessary to generate a thermonuclear plasma: laser preheating raises the initial temperature of the fuel, the electrical current implodes the liner and quasi-adiabatically compresses the fuel via the Lorentz force, and the axial magnetic field limits thermal conduction from the hot plasma to the cold liner walls during the implosion. MagLIF is the first MIF concept to demonstrate fusion relevant temperatures, significant fusion production (>10^13 primary DD neutron yield), and magnetic trapping of charged fusion particles. On a 60 MA next-generation pulsed-power machine, two-dimensional simulations suggest that MagLIF has the potential to generate multi-MJ yields with significant self-heating, a long-term goal of the US Stockpile Stewardship Program. At currents exceeding 65 MA, the high gains required for fusion energy could be achievable.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

A hybrid 3D/2D field response calculation for liquid argon detectors with PCB based anode plane

Liquid Argon Time Projection Chamber (LArTPC) technology is commonly utilized in neutrino detector designs. It enables detailed reconstruction of neutrino events with high spatial precision and low energy threshold. Its field response (FR) model describes the time-dependent electric currents induced in the anode-plane electrodes when ionization electrons drift nearby. An accurate and precise FR is a crucial input to LArTPC detector simulations and charge reconstruction. Established LArTPC designs have been based on parallel wire planes. It allows accurate and computationally economic two-dimensional (2D) FR models utilizing the translational symmetry along the direction of the wires. Recently, novel LArTPC designs utilize electrodes formed on printed circuit board (PCB) in the shape of strips with through holes. The translational symmetry is no longer a good approximation near the electrodes and a new FR calculation that employs regions with three dimensions (3D) has been developed. Extending the 2D models to 3D would be computationally expensive. Fortuitously, the nature of strips with through holes allows for a computationally economic approach based on the finite-difference method (FDM). In this paper, we present a new software package pochoir that calculates LArTPC field response for these new strip-based anode designs. This package combines 3D calculations in the volume near the electrodes with 2D far-field solutions to achieve fast and precise field response computation. We apply the resulting FR to simulate and reconstruct samples of cosmic-ray muons and 39 Ar decays from a Vertical Drift (VD) detector prototype operated at CERN. We find the difference between real and simulated data within 5%. Current state-of-the-art LArTPC software requires a 2D FR which we provide by averaging over one dimension and estimate that variations lost in this average are smaller than 7%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

When energy doesn’t add up: use of an energyshed framework in assessing progress towards renewable energy transitions

Global progress in energy transitions to support climate mitigation goals has been slower than anticipated; this has prompted shifts away from traditional paradigms of regulated energy ownership towards a model of energy democratization by local communities and individuals. For example, in the United States, local communities in over 250 cities, counties, and states have made pledges to reach 100% renewable electrification by target dates ranging from 2020 to 2050. However, the availability of infrastructure and the competition for renewable energy resources, as well as lack of awareness of these limitations, present significant barriers to overcome. In this study, we explored a subset of 31 of these cities to assess their current electricity generation and how much further they have to go to meet their goals. Through an energyshed framework, we estimated powerplant electricity allocation to each city assuming competition for power from various renewable and non-renewable resource types, as well as look at the ‘best case scenario’ assuming 100% allocation of renewable-sourced electricity for a handful of cities in order to understand the existing and planned energy mixes for 2021 and the following 20 years. It is likely most cities will meet 10% of their energy demand with renewable energy, with best cases scenarios reaching between 35% and 65% renewable penetration, within the next 20–30 years. This highlights the need for infrastructural development in the energy sector, as well as intentional planning efforts in order to make these energy goals a reality.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Stability of superthermal strahl electrons in the solar wind

We present a kinetic stability analysis of the solar wind electron distribution function consisting of the Maxwellian core and the magnetic-field aligned strahl, a superthermal electron beam propagating away from the sun. We use an electron strahl distribution function obtained as a solution of a weakly collisional drift-kinetic equation, representative of a strahl affected by Coulomb collisions but unadulterated by possible broadening from turbulence. This distribution function is essentially non-Maxwellian and varies with the heliospheric distance. The stability analysis is performed with the Vlasov–Maxwell linear solver leopard. We find that depending on the heliospheric distance, the core-strahl electron distribution becomes unstable with respect to sunward-propagating kinetic-Alfvén, magnetosonic, and whistler modes, in a broad range of propagation angles. The wavenumbers of the unstable modes are close to the ion inertial scales, and the radial distances at which the instabilities first appear are on the order of 1 au. However, we have not detected any instabilities driven by resonant wave interactions with the superthermal strahl electrons. Instead, the observed instabilities are triggered by a relative drift between the electron and ion cores necessary to maintain zero electric current in the solar wind frame (ion frame). Contrary to strahl distributions modelled by shifted Maxwellians, the electron strahl obtained as a solution of the kinetic equation is stable. Our results are consistent with the previous studies based on a more restricted solution for the electron strahl.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Interfacial Spin-Orbit Coupling: A Platform for Superconducting Spintronics

Spin-orbit coupling (SOC) is a key interaction in spintronics, allowing electrical control of spin or magnetization and, vice versa, magnetic control of electrical current. However, recent advances have revealed much broader implications of SOC that is also central to the design of topological states with potential applications from low-energy dissipation and faster magnetization switching to high tolerance of disorder. SOC and the resulting emergent interfacial spin-orbit fields are simply realized in junctions through structural inversion asymmetry, while the anisotropy in magnetoresistance (MR) allows their experimental detection. Surprisingly, we demonstrate that an all-epitaxial ferromagnet/MgO/metal junction with a single ferromagnetic region and only negligible MR anisotropy undergoes a remarkable transformation below the superconducting transition temperature of the metal. The superconducting junction has a MR anisotropy 3 orders of magnitude higher and could enable novel applications in superconducting spintronics. In contrast to common realizations of MR effects that require a finite applied magnetic field, our system is designed to have two stable zero-field states with mutually orthogonal magnetizations: in plane and out of plane. This bistable magnetic anisotropy allows us to rule out orbital and vortex effects due to an applied magnetic field and identify the SOC origin of the observed MR. Such MR reaches approximately 20% without an applied magnetic field and could be further increased for large magnetic fields that support vortices. Our findings call for a revisit of the role of SOC, even when it seems negligible in the normal state, and suggest an alternative platform for superconducting spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Large Spin-Orbit-Torque Efficiency and Room-Temperature Magnetization Switching in Sr Ir O 3 / Co-Fe-B Heterostructures

Spin-orbit-torque (SOT) switching is a potentially energy-efficient mechanism by which electrical current can control magnetization. We demonstrate room-temperature SOT switching in nanometer-thick Co⁢Fe⁢B/Sr⁢Ir⁢O 3 bilayers despite the amorphous nature of CoFeB and the interface. This behavior is attributed to the large spin Hall angle in Sr⁢Ir⁢O 3 as well as high spin transmission at the interface that contribute to the SOT efficiency ξ SOT . Our bilayers exhibit large ξ SOT of up to 1.4 and effective spin Hall conductivity of 0.9 ×10 5 (ℏ/2e)Ω –1 ⁢m –1 . In our bilayers, we observe unidirectional magnetoresistance and current-induced magnetization switching with a low critical current density of 1.38 ×10 10 A/m 2 at room temperature. Finally, our results are promising for heterostructures combining technologically relevant CoFeB with high spin-orbit-coupling oxides.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Pseudospin-lattice coupling and electric control of the square-lattice iridate Sr2IrO4

Sr 2 IrO 4 is an archetypal spin-orbit-coupled Mott insulator and has been extensively studied in part because of a wide range of predicted states. Limited experimental characterization of these states thus far brings to light the extraordinary susceptibility of the physical properties to the lattice, particularly, the Ir-O-Ir bond angle. Here, we report a microscopic rotation of the IrO 6 octahedra below 50 K measured by single crystal neutron diffraction. Overall, this sharp lattice anomaly provides keys to understanding the anomalous low-temperature physics and a direct confirmation of a crucial role that the Ir-O-Ir bond angle plays in determining the ground state. Indeed, as also demonstrated in this study, applied electric current readily weakens the antiferromagnetic order via the straightening of the Ir-O-Ir bond angle, highlighting that even slight change in the local structure can disproportionately affect the physical properties in the spin-orbit-coupled system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Unifying femtosecond and picosecond single-pulse magnetic switching in Gd-Fe-Co

Many questions are still open regarding the physical mechanisms behind the magnetic switching in Gd-Fe-Co alloys by single optical pulses. Phenomenological models suggest a femtosecond scale exchange relaxation between sublattice magnetization as the driving mechanism for switching. The recent observation of thermally induced switching in Gd-Fe-Co by using both several picosecond optical laser pulse as well as electric current pulses has questioned this previous understanding. This has raised the question of whether or not the same switching mechanics are acting at the femtosecond and picosecond scales. In this work, we aim at filling this gap in the understanding of the switching mechanisms behind thermal single-pulse switching. To that end, we have studied experimentally thermal single-pulse switching in Gd-Fe-Co alloys, for a wide range of system parameters, such as composition, laser power, and pulse duration. We provide a quantitative description of the switching dynamics using atomistic spin dynamics methods with excellent agreement between the model and our experiments across a wide range of parameters and timescales, ranging from femtoseconds to picoseconds. Furthermore, we find distinct element-specific damping parameters as a key ingredient for switching with long picosecond pulses and argue that switching with pulse durations as long as 15 ps is possible due to a low damping constant of Gd. Our findings can be easily extended to speed up dynamics in other contexts where ferrimagnetic Gd-Fe-Co alloys have been already demonstrated to show fast and energy-efficient processes, e.g., domain-wall motion in a track and spin-orbit torque switching in spintronics devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗