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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The emergent field of high entropy oxides: Design, prospects, challenges, and opportunities for tailoring material properties

A new class of ceramics, called entropy stabilized oxides, High Entropy Oxides (HEOs), multicomponent oxides, compositionally complex oxides, or polycation oxides, has generated considerable research interest since the first report in 2015. This multicomponent approach has created new opportunities for materials design and discovery. This Perspective will highlight some current research developments and possible applications while also providing an overview of the many successfully synthesized HEO systems to date. The polycation approach to composition development will be discussed along with a few case studies, challenges, and future possibilities afforded by this novel class of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Prospects for n -type doping of (Al x Ga 1– x ) 2 O 3 alloys

Here we systematically explore the properties of group-IV (C, Si, Ge, and Sn) and transition metal (Hf, Zr, and Ta) dopants substituting on the cation site in (Al x Ga 1– x ) 2 O 3 (AlGO) alloys using first-principles calculations with a hybrid functional. In Ga 2 O 3 , each of these dopants acts as a shallow donor. In Al 2 O 3 , they are deep defects characterized by the formation of either DX centers or positive- U (+/0) levels. Combining our calculations of dopant charge-state transition levels with information of the AlGO alloy band structure, we estimate the critical Al composition at which each dopant transitions from being a shallow to a deep donor. We identify Si to be the most efficient dopant to achieve n -type conductivity in high Al-content AlGO alloys, acting as a shallow donor over the entire predicted stability range for AlGO solid solution alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Prospects for sub-nanometer scale imaging of optical phenomena using electron microscopy

Imaging of optical phenomena at the sub-nanometer scale can offer fundamental insights into the electronic or vibrational states in atomic-scale defects, molecules, and nanoparticles, which are important in quantum information, heterogeneous catalysis, optoelectronics, and structural biology. Several techniques have surpassed the traditional Abbe diffraction limit and attained spatial resolutions down to a few nanometers, but sub-nanometer scale optics has remained elusive. Here, we propose an approach that combines spectrally specific photoabsorption with sub-nanometer scale resolution transmission electron microscopy (TEM) of photoexcited electrons. We first estimate the signal level and conditions required for imaging nanoscale optical phenomena in core-shell quantum dots (QDs) like CdS/CdTe. Furthermore, we show the possibility of imaging photoexcited states of atomic-scale defects in a monolayer hexagonal boron nitride (h-BN) using ab initio and high resolution (HR)TEM simulations. The ability to directly visualize photoexcited states at the sub-nanometer scale opens opportunities to study properties of individual quantum dots and atomic defects.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Linear embedding of nonlinear dynamical systems and prospects for efficient quantum algorithms

The simulation of large nonlinear dynamical systems, including systems generated by discretization of hyperbolic partial differential equations, can be computationally demanding. Such systems are important in both fluid and kinetic computational plasma physics. This motivates exploring whether a future error-corrected quantum computer could perform these simulations more efficiently than any classical computer. In this work, we describe a method for mapping any finite nonlinear dynamical system to an infinite linear dynamical system (embedding) and detail three specific cases of this method that correspond to previously studied mappings. Then we explore an approach for approximating the resulting infinite linear system with finite linear systems (truncation). Using a number of qubits only logarithmic in the number of variables of the nonlinear system, a quantum computer could simulate truncated systems to approximate output quantities if the nonlinearity is sufficiently weak. Other aspects of the computational efficiency of the three detailed embedding strategies are also discussed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Evidence for a thermally driven charge-density-wave transition in 1T-TaS 2 thin-film devices: Prospects for GHz switching speed

We report on the room-temperature switching of 1T-TaS 2 thin-film charge-density-wave devices, using nanosecond-duration electrical pulsing to construct their time-resolved current–voltage characteristics. The switching action is based upon the nearly commensurate to incommensurate charge-density-wave phase transition in this material, which has a characteristic temperature of 350 K at thermal equilibrium. For sufficiently short pulses, with rise times in the nanosecond range, self-heating of the devices is suppressed, and their current–voltage characteristics are weakly nonlinear and free of hysteresis. This changes as the pulse duration is increased to ~200 ns, where the current develops pronounced hysteresis that evolves nonmonotonically with the pulse duration. By combining the results of our experiments with a numerical analysis of transient heat diffusion in these devices, we clearly reveal the thermal origins of their switching. In spite of this thermal character, our modeling suggests that suitable reduction of the size of these devices should allow their operation at GHz frequencies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing

A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled cluster (CC) theory being the leading framework for dealing with this problem. Augmenting computationally affordable low-rank approximations in CC theory with a perturbative account of higher-rank excitations is a tractable and effective way of accounting for the missing electron correlation in those approximations. This is perhaps best exemplified by the “gold standard” CCSD(T) method, which bolsters the baseline CCSD with the effects of triple excitations using considerations from many-body perturbation theory (MBPT). Despite this established success, such a synergy between MBPT and the unitary analog of CC theory (UCC) has not been explored. In this work, we propose a similar approach wherein converged UCCSD amplitudes are leveraged to evaluate energy corrections associated with triple excitations, leading to the UCCSD[T] method. In terms of quantum computing, this correction represents an entirely classical post-processing step that improves the energy estimate by accounting for triple excitation effects without necessitating new quantum algorithm developments or increasing demand for quantum resources. The rationale behind this choice is shown to be rigorous by studying the properties of finite-order UCC energy functionals, and our efforts do not support the addition of the fifth-order contributions as in the (T) correction. We assess the performance of these approaches on a collection of small molecules and demonstrate the benefits of harnessing the inherent synergy between MBPT and UCC theories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Promises and technological prospects of two-dimensional Rashba materials

The Rashba spin–orbit coupling effect, primarily arising from structural-inversion asymmetry in periodic crystals, has garnered considerable attention due to its tunability and potential applications in spintronics. Its capability to manipulate electron spin without an external magnetic field opens new avenues for spintronic device design, particularly in semiconductor technology. Within this framework, 2D Rashba materials hold special interest due to their inherent characteristics, which facilitate miniaturization and engineering capabilities. In this Perspective article, we provide an overview of recent advancements in the research of 2D Rashba materials, aiming to offer a comprehensive understanding of the diverse manifestations and multifaceted implications of the Rashba effect in material science. Rather than merely presenting a list of materials, our approach involves synthesizing various viewpoints, assessing current trends, and addressing challenges within the field. Our objective is to bridge the gap between fundamental research and practical applications by correlating each material with the necessary advancements required to translate theoretical concepts into tangible technologies. Furthermore, we highlight promising avenues for future research and development, drawing from insights gleaned from the current state of the field.

Physics↗
DOE OSTI2025

Experimental characterization of discharge plasma dynamics in a square capillary for prospective applications in laser wakefield acceleration

Research on plasma generated by electrical discharge in gas-filled capillaries plays an important role in advancing laser wakefield accelerators. We present a comprehensive study of the temporal and spatial distribution of plasma density within a short, 1 cm long, square-shaped capillary filled with hydrogen gas. Two transverse capillary sizes, 500 μm and 300 μm, were investigated achieving peak plasma densities of 0.9 × 10 18 cm −3 and 2.5 × 10 18 cm −3 , respectively, at the capillary center. In addition, we explore how these distributions depend on discharge parameters, specifically discharge current and gas flow through the capillary. Plasma density was determined by analyzing the Stark broadening of the hydrogen Balmer-alpha line. The results obtained were compared with the theoretical models and simulations. The comparison between the model predictions and the experimental data at the transient ionization stage of the discharge reveals a discrepancy of a factor of ∼1.3–2.1, depending on the capillary size, which is thoroughly discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

On the prospects of optical cycling in diatomic cations: effects of transition metals, spin–orbit couplings, and multiple bonds

Molecules with optical cycling centers (OCCs) are highly desirable in the context of fundamental studies as well as applications (e.g., quantum computing) because they can be effectively cooled to very low temperatures by repeated absorption and emission (hence, cycling). Charged species offer additional advantages for experimental control and manipulation. Here, we present a systematic computational study of a series of diatomic radical-cations made of a d-block metal and a p-block ligand, that are isoelectronic (in their valence shell) to the successfully laser-cooled neutral molecules. Using high-level electronic structure methods, we characterize state and transition properties of low-lying electronic states and compute Franck-Condon factors. The computed branching ratios and radiative lifetimes reveal that the electronic transitions analogous to those successfully used in the laser cooling of neutral molecules are less than optimal in the cations. We propose alternative transitions suitable for optical cycling and highlight trends that could assist future designs of OCCs in charged or neutral molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Progress and prospects for cuprate high temperature superconductors under pressure

Since the discovery of high temperature superconductivity in La 5–x Ba x Cu 5 O 5(3–y) at an unprecedented T c of 35K over 35 years ago, high pressure experiments have played a critical role in understanding cuprate superconductivity. Soon after its discovery, compression experiments on La 5–x Ba x Cu 5 O 5(3–y) revealed a large dT c /dP, motivating the study of ‘chemical pre-compression’ in the material that led to the 90K Superconductor YBa 2 Cu 3 O 7–y . Cuprate superconductors discovered subsequently exhibited a range of Tc from 30K-140K, including the commonly studied Bi, Tl, and Hg based families. Here, pressure has large effects on superconductivity in these materials, including raising T c in the Hg based cuprates from 140K to 164K at 30 GPa. Reviewing past experiments indicate that pressure dopes holes into the CuO 2 planes common to all cuprates. Further detailed high-pressure studies of these materials should deepen our understanding of cuprate superconductivity and the possibility of reaching still higher T c in cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Observational prospects of self-interacting scalar superradiance with next-generation gravitational-wave detectors

Abstract Current- and next-generation gravitational-wave observatories may reveal new, ultralight bosons. Through the superradiance process, these theoretical particle candidates can form clouds around astrophysical black holes and result in detectable gravitational-wave radiation. In the absence of detections, constraints—contingent on astrophysical assumptions—have been derived using LIGO-Virgo-KAGRA data on boson masses. However, the searches for ultralight scalars to date have not adequately considered self-interactions between particles. Self-interactions that significantly alter superradiance dynamics are generically present for many scalar models, including axion-like dark matter candidates and string axions. We implement the most complete treatment of particle self-interactions available to determine the gravitational-wave signatures expected from superradiant scalar clouds and revisit the constraints obtained in a past gravitational-wave search targeting the black hole in Cygnus X-1. We also project the reach of next-generation gravitational-wave observatories to scalar particle parameter space in the mass-coupling plane. We find that while proposed observatories have insufficient reach to self-interactions that can halt black hole spin-down, next-generation observatories are essential for expanding the search beyond gravitational parameter space and can reach a mass and interaction scale of ∼ 10 − 13 –10 −12 eV / c 2 and ≳ 10 17 GeV, respectively.

Collaviti, Spencer (ORCID:0009000372808236)↗
DOE OSTI2025

Review of Neutron Yield from (α, n) Reactions: Data, Methods, and Prospects

Understanding the radiogenic neutron production rate through the (α, n) reaction is crucial in many areas of physics, including dark matter searches, neutrino studies, and nuclear astrophysics. In addition to its relevance for fundamental research, the (α, n) reaction also plays a significant role in nuclear energy technologies, for example by contributing to neutron production in subcritical systems using UO2, as well as in applications such as medical physics. This review examines the current state of (α, n) yield calculations and neutron spectra, describes the computational tools used for their estimation, and discusses the available cross-section data. We discuss the uncertainties affecting (α, n) yield estimations and propose a strategy to enhance their accuracy. Furthermore, this paper discusses and emphasizes the need for new measurements of (α, n) cross-sections for a variety of relevant materials. Such measurements are essential for improving neutron flux predictions, which are crucial for reducing uncertainties in sensitivity estimates for next-generation physics experiments operating in the keV—MeV range.

(α, n)reactions↗
DOE OSTI2026

Evidence of electron microbunching in laser-driven modulated downramp injection and prospects for beam-driven implementation

Plasma accelerators can generate high-energy, high-brightness electron beams over centimeter-scale distances, offering novel pathways to compact x-ray free-electron lasers. Generating beams pre-bunched at the desired radiation wavelength would significantly enhance longitudinal coherence and reduce saturation length. Plasma density-modulated downramp injection offers an in-situ way to generate such beams with nanometer-scale bunching. Here we report the first experimental evidence of this mechanism in a laser-driven wakefield accelerator, showing that modulated density downramps generate modulated electron energy spectra absent in unmodulated cases. Particle-in-cell simulations reproduce these observations and reveal bunching factors of 0.05 at 0.4 μm, with a compression factor of approximately 7. Building on this demonstration, we propose a beam-driven implementation for FACET-II to generate multi-GeV beams pre-bunched at hundreds of nanometers wavelength, with sub-micrometer emittance, kiloampere peak current, and sub-percent slice energy spread. Two-stage magnetic compression enables tunable bunching from optical to extreme ultraviolet wavelengths while achieving peak currents exceeding 100 kA. Coherent transition radiation calculations confirm diagnostic feasibility. This approach offers a promising path towards compact, high-energy pre-bunched electron sources for advanced photon science applications.

electron microbunching↗
DOE OSTI2021

Relativistically transparent magnetic filaments: scaling laws, initial results and prospects for strong-field QED studies

Abstract Relativistic transparency enables volumetric laser interaction with overdense plasmas and direct laser acceleration of electrons to relativistic velocities. The dense electron current generates a magnetic filament with field strength of the order of the laser amplitude (>10 5 T). The magnetic filament traps the electrons radially, enabling efficient acceleration and conversion of laser energy into MeV photons by electron oscillations in the filament. The use of microstructured targets stabilizes the hosing instabilities associated with relativistically transparent interactions, resulting in robust and repeatable production of this phenomenon. Analytical scaling laws are derived to describe the radiated photon spectrum and energy from the magnetic filament phenomenon in terms of the laser intensity, focal radius, pulse duration, and the plasma density. These scaling laws are compared to 3D particle-in-cell (PIC) simulations, demonstrating agreement over two regimes of focal radius. Preliminary experiments to study this phenomenon at moderate intensity ( a 0 ∼ 30) were performed on the Texas Petawatt Laser. Experimental signatures of the magnetic filament phenomenon are observed in the electron and photon spectra recorded in a subset of these experiments that is consistent with the experimental design, analytical scaling and 3D PIC simulations. Implications for future experimental campaigns are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗