Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “electron localization”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electronic density of states as the descriptor of elastic bond strength, ductility, and local lattice distortion in BCC refractory alloys

Although electronic density of states (DOS) is fundamental to materials properties, its general relationship to mechanical properties of alloys is not well established. In this paper, using density functional theory (DFT) calculations, we show that the electronic occupancy at the Fermi level, N(E f ), obtained from DOS is a key descriptor of alloy strength and ductility. Our comprehensive analysis of numerous body centered cubic (BCC) refractory high entropy alloys (RHEAs) shows an overwhelming correlation that low N(E f ) indicates strong bonds that have high stiffness resulting in high elastic constants. High bond stiffness indicates presence of covalent nature of bonds that are directional in nature resulting in resistance to deformation leading to high bulk (B) and shear (G) moduli. Consequently, N(E f ) provides a direct correlation to the tendency of alloy ductility evidenced in the Pugh ratio (G/B). As stiffer bonds result in lower local lattice distortion (LLD), N(E f ) are LLD are also found to be corelated which opens up a correlation to solid solution strengthening and yield strength. Thus, this work unveils fundamental correlations between N(E f ) and (1) elastic bond strength, (2) ductility, and (3) LLD. These correlations open opportunities for the design of high strength high ductile RHEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code

We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing Kohn–Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we develop a modular math-kernel based implementation for NVIDIA architectures wherein the computationally expensive operations are carried out on the GPUs, with the remainder of the workload retained on the central processing units (CPUs). Here, using representative bulk and slab examples, we show that relative to CPU-only execution, GPUs enable speedups of up to 6× and 60× in node and core hours, respectively, bringing time to solution down to less than 30 s for a metallic system with over 14 000 electrons and enabling significant reductions in computational resources required for a given wall time.

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

Orbital hybridisation effects in B2 phase Cr doped Co 2 MnAl

Here we investigate here the magnetic, transport, local structural and electronic properties of Co 2 Mn 1−x Cr x Al (x = 0, 0.05, 0.1 and 0.2). Our results show that all the compounds stabilise in B2 phase and are ferromagnets. The results reveal disorder at the structural and magnetic levels. X-ray absorption near edge structure (XANES) analysis reveal signature of antisite disorder between Mn and Al atoms with equal ratio. The electronic structure calculations suggest enhancement in the half metallicity, localisation of electrons at the Fermi level and an increment in density of states with doping. The combined results of electronic structure calculations and XANES studies suggest transfer of electrons to the Co site. The results of high temperature resistivity measurements suggest the conduction electrons are undergoing transition from delocalisation to weak localisation to activated behaviour with Cr doping. The extended x-ray absorption spectroscopic analysis shows that the local structure around Mn atom is different from the global structure as obtained from the x-ray diffraction results. The behaviour of the edge region is in line with the trend as obtained from the compositional analysis. We observe link between the hybridisation of 3d like states at the Mn, Cr sites with that at the Co site and the transport properties. This could help in understanding the unusual decrement in the lattice parameter with doping. These results reveal the role of local structure in understanding the physical properties of such systems.

36 MATERIALS SCIENCE↗
NASA NTRS2017

Simulation Study of Landau Damping Near the Persisting to Arrested Transition

A one-dimensional electrostatic filtered Vlasov-Poisson simulation study is discussed. The transition from persisting to arrested Landau damping that is produced by increasing the strength of a sinusoidal perturbation on a background Vlasov-Poisson equilibrium is explored. Emphasis is placed on observed features of the electron phase-space distribution when the perturbation strength is near the transition value. A single ubiquitous waveform is found perturbing the space-averaged phase-space distribution at almost any time in all of the simulations; the sole exception is the saturation stage that can occur at the end of the arrested damping scenario. This waveform contains relatively strong, very narrow structures in velocity bracketing (plus or minus velocity (sub res)) - the velocities at which electrons must move to traverse the dominant field mode wavelength in one of its oscillation periods - and propagating with (plus or minus velocity (sub res)) respectively. Local streams of electrons are found in these structures crossing the resonant velocities from low speed to high speed during Landau damping and from high speed to low speed during Landau growth. At the arrest time, when the field strength is briefly constant, these streams vanish. It is conjectured that the expected transfer of energy between electrons and field during Landau growth or damping has been visualized for the first time. No evidence is found in the phase-space distribution to support recent well-established discoveries of a second-order phase transition in the electric field evolution. While trapping is known to play a role for larger perturbation strengths, it is shown that trapping plays no role at any time in any of the simulations near the transition perturbation strength.

plasma simulation↗
NASA NTRS1977

Effects of finite plasma beta on the lower-hybrid-drift instability

The local dispersion relation for the lower-hybrid-drift (LHD) instability is derived and analyzed, taking into account the finite-beta effects associated with transverse electromagnetic perturbations as well as with resonant and nonresonant electron-orbit modifications due to magnetic-field gradients. The influence of finite-beta effects on the LHD instability is calculated in a fully self-consistent manner for arbitrary values of electron-ion temperature ratio, local beta, cross-field ExB velocity/ion thermal speed ratio, and other plasma parameters. Stability properties are investigated analytically for the case of cold electrons, and the local dispersion relation is solved numerically in the parameter regime of most interest for high-density plasma pinches. The results show that for all parameter regimes studied, the net effect of finite plasma beta is to reduce the maximum growth rate of the LHD instability, although the details can vary, depending on the plasma parameters. Except in the limit where the electron/ion temperature ratio tends to zero, it is found that there is a critical value of plasma beta above which the LHD instability is completely stabilized.

Davidson, R. C.↗
NASA NTRS1977

Inert gas thrusters

Inert gases, particularly argon and xenon, are of interest as possible alternatives to the usual electric thruster propellants of mercury and cesium. Hollow cathode data were obtained for a wide range of operating conditions. Some test conditions gave plasma coupling voltages at or below the sputtering threshold, hence should permit long operating lifetimes. All observations of hollow cathode operation were consistent with a single theory of operation, in which a significant amount of the total electron emission is from localized areas within the orifice. This mode of emission is also supported by scanning electron microscope photographs that indicate local temperatures at or near the melting temperature of the tungsten tip. Experimental hollow cathode performance was correlated for two orifice diameters, three inert gas propellants, and a range of flow rates for each propellant. The basic theory for the production of doubly ionized argon and xenon was completed. Experimental measurements of the doubly ionized fraction agree with theory within about plus or minus 20 percent. High voltage isolators were studied for the propellant feed line. The breakdown voltage per segment ranged from 300 to over 500 V with argon.

Kaufman, H. R.↗
DOE OSTI2021

Nanoscale Confinement of Photo-Injected Electrons at Hybrid Interfaces

A prerequisite for advancing hybrid solar light harvesting systems is a comprehensive understanding of the spatiotemporal dynamics of photoinduced interfacial charge separation. Here, we demonstrate access to this transient charge redistribution for a model hybrid system of nanoporous zinc oxide (ZnO) and ruthenium bipyridyl chromophores. The site-selective probing of the molecular electron donor and semiconductor acceptor by time-resolved X-ray photoemission provides direct insight into the depth distribution of the photoinjected electrons and their interaction with the local band structure on a nanometer length scale. Our results show that these electrons remain localized within less than 6 nm from the interface, due to enhanced downward band bending by the photoinjected charge carriers. This spatial confinement suggests that light-induced charge generation and transport in nanoscale ZnO photocatalytic devices proceeds predominantly within the defect-rich surface region, which may lead to enhanced surface recombination and explain their lower performance compared to titanium dioxide (TiO 2 )-based systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Single Crystals of Vanadium Oxides as a Lens for Understanding Structural and Electronic Phase Transformations, Ion Transport, Chemo-Mechanical Coupling, and Electrothermal Neuronal Emulation

Vanadium oxides cystallize in a diverse array of structures and compositions arising from the redox versatility of vanadium, variable covalency of V−O bonds, and myriad coordination geometries. Their open frameworks present abundant interstitial sites that enable insertion of guest-ions. In such compounds, V3d electron and spin localization and disorder couple strongly to structural preferences. The rich structural diversity manifests as a “rugged” free energy landscape with multiple interconvertible polymorphs. Such a landscape sets up structural, electronic, and magnetic transitions that underpin the promise of these materials as ion-insertion battery electrodes; compact primitives for brain-inspired computing, and heterogeneous catalysts. Here, we examine the structural and compositional diversity, electronic instabilities, defect dynamics, structure transformations, mechanical properties, and surface structure of vanadium oxides using single crystals as a distinctive lens. Single crystals enable the measurement of structure−function correlations without the ensemble and orientational averaging inevitable in polycrystalline materials. Their well-defined surfaces further enable examination of facet-dependent reactivity toward molecular adsorbates, ion fluxes, and lattice (mis)matched solids. We provide a comprehensive account of vanadium-oxide single-crystal studies, from delineation of common structural motifs to single-crystal growth techniques, topochemical modification strategies, mechanisms underpinning electronic instabilities, and implementation as electrothermal neurons and battery electrode materials.

Ponis, John [Texas A&M University, College Station↗
NASA NTRS1987

Implementation of variable time step stochastic dynamics for electronically inelastic gas-surface collisions

A variable time step algorithm has been implemented for solving the stochastic equations of motion for gas-surface collisions. It has been tested for a simple model of electronically inelastic collisions with an insulator surface in which the phonon manifold acts as a heat bath and electronic states are localized. In addition to reproducing the accurate nuclear dynamics of the surface atoms, numerical calculations have shown the algorithm to yield accurate ensemble averages of physical observables such as electronic transition probabilities and total energy loss of the gas atom to the surface. This new algorithm offers a gain in efficieny of up to an order of magnitude compared to fixed time step integration.

Garrett, Bruce C.↗
NASA NTRS1980

Spontaneous emission of radiation from localized Langmuir perturbation

The radiation at the first and second harmonics of the electron plasma frequency from localized Langmuir oscillations is computed for a field-free plasma. The localized perturbations are assumed to have cylindrical symmetry about the direction of propagation of the localized perturbation. It is shown that when the wavelengths of the excited modes are much greater than the scale lengths of the Langmuir perturbation, a quadrupole radiation pattern is recovered for emission at twice the electron plasma frequency. An application to type III solar radio bursts is discussed briefly.

Freund, H. P.↗
DOE OSTI2023

Electron Microscopy Studies of Soft Nanomaterials

This review highlights recent efforts on applying electron microscopy (EM) to soft (including biological) nanomaterials. We will show how developments of both the hardware and software of EM have enabled new insights into the formation, assembly, and functioning (e.g., energy conversion and storage, phonon/photon modulation) of these materials by providing shape, size, phase, structural, and chemical information at the nanometer or higher spatial resolution. Specifically, we first discuss standard real-space two-dimensional imaging and analytical techniques which are offered conveniently by microscopes without special holders or advanced beam technology. The discussion is then extended to recent advancements, including visualizing three-dimensional morphology of soft nanomaterials using electron tomography and its variations, identifying local structure and strain by electron diffraction, and recording motions and transformation by in situ EM. On these advancements, we cover state-of-the-art technologies designed for overcoming the technical barriers for EM to characterize soft materials as well as representative application examples. Here, the even more recent integration of machine learning and its impacts on EM are also discussed in detail. With our perspectives of future opportunities offered at the end, we expect this review to inspire and stimulate more efforts in developing and utilizing EM-based characterization methods for soft nanomaterials at the atomic to nanometer length scales in academic research and industrial applications.

Imaging↗
NASA NTRS1990

Localization effects in radiationally disordered high-temperature superconductors: Theoretical interpretation

Theoretical interpretation of recent experiments on radiationally disordered high-temperature superconductors is presented, based on the concepts of mutual interplay of Anderson localization and superconductivity. Microscopic derivation of Ginzburg-Landau coefficients for the quasi-two-dimensional system in the vicinity of localization transition is given in the framework of the self-consistent theory of localization. The 'minimal metallic conductivity' for the quasi-two-dimensional case is enhanced due to a small overlap of electronic states on the nearest neighbor conducting planes. This leads to a stronger influence of localization effects than in ordinary (three-dimensional) superconductors. From this point of view even the initial samples of high-temperature superconductors are already very close to Anderson transition. Anomalies of H(c2) are also analyzed, explaining the upward curvature of H(c2)(T) and apparent independence of dH(c2)/dT (T = T(sub c)) on the degree of disorder as due to localization effects. Researchers discuss the possible reasons of fast T(sub c) degradation due to the enhanced Coulomb effects caused by the disorder induced decrease of localization length. The appearance and growth of localized magnetic moments is also discussed. The disorder dependence of localization length calculated from the experimental data on conductivity correlates reasonably with the theoretical criterion for suppression of superconductivity in the system with localized electronic states.

Goshchitskii, B. N.↗
DOE OSTI2021

Nanoscale decoupling of electronic nematicity and structural anisotropy in FeSe thin films

In a material prone to a nematic instability, anisotropic strain in principle provides a preferred symmetry-breaking direction for the electronic nematic state to follow. This is consistent with experimental observations, where electronic nematicity and structural anisotropy typically appear hand-in-hand. In this work, we discover that electronic nematicity can be locally decoupled from the underlying structural anisotropy in strain-engineered iron-selenide (FeSe) thin films. We use heteroepitaxial molecular beam epitaxy to grow FeSe with a nanoscale network of modulations that give rise to spatially varying strain. We map local anisotropic strain by analyzing scanning tunneling microscopy topographs, and visualize electronic nematic domains from concomitant spectroscopic maps. While the domains form so that the energy of nemato-elastic coupling is minimized, we observe distinct regions where electronic nematic ordering fails to flip direction, even though the underlying structural anisotropy is locally reversed. The findings point towards a nanometer-scale stiffness of the nematic order parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Outer Radiation Belt Dynamics During the October 2012 Storm Revisited: Rapid Inward Radial Transport From a Dynamic Outer Boundary

Earth's outer radiation belt electron flux is highly variable and can be enhanced by over an order of magnitude over timescales less than one day, as observed during the October 2012 storm. Previous studies of this storm (e.g., Reeves et al., 2013, https://doi.org/10.1126/science.1237743) have invoked local acceleration to explain this. However, here, we argue that the observations can instead be explained by fast inward radial transport. One method often invoked to distinguish between these two acceleration processes is the existence of local peaks in electron phase space density (PSD) as a function of L* at fixed first, M, and second, K, adiabatic invariants. However, this method relies on the assumption that the evolution of the PSD as a function of L* occurs over timescales slower than the satellite orbital period. Here, high spatiotemporal resolution data from the Global Positioning System (GPS) spacecraft constellation is used to show that enhancements in the PSD occur during the October 2012 storm over short timescales not resolvable by the Van Allen Probes. In addition, Geostationary Operational Environmental Satellite spacecraft data also indicate that these enhancements are consistent with relativistic electron injections. A radial diffusion model is shown to reproduce the PSD dynamics observed by the Van Allen Probes, once rapid variations at the simulation outer boundary are included, consistent with GPS data. This verifies that apparently “locally growing” peaks in PSD along high apogee satellite orbits can be produced by fast inward radial transport without requiring the action of any local acceleration processes.

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS2005

Autonomous Assembly of Modular Structures in Space and on Extraterrestrial Locations

The fulfillment of the new US. National Vision for Space Exploration requires many new enabling technologies to accomplish the goal of utilizing space for commercial activities and for returning humans to the moon and extraterrestrial environments. Traditionally, flight structures are manufactured as complete systems and require humans to complete the integration and assembly in orbit. These structures are bulky and require the use of heavy launch vehicles to send the units to the desired location, e.g. International Space Station (ISS). This method requires a high degree of safety, numerous space walks and significant cost for the humans to perform the assembly in orbit. For example, for assembly and maintenance of the ISS, 52 Extravehicular Activities (EVA's) have been performed so far with a total EVA time of approximately 322 hours. Sixteen (16) shuttle flights haw been to the ISS to perform these activities with an approximate cost of $450M per mission. For future space missions, costs have to be reduced to reasonably achieve the exploration goals. One concept that has been proposed is the autonomous assembly of space structures. This concept is an affordable, reliable solution to in-space and extraterrestrial assembly operations. Assembly is autonomously performed when two components containing onboard electronics join after recognizing that the joint is appropriate and in the precise position and orientation required for assembly. The mechanism only activates when the specifications are correct and m a nominal range. After assembly, local sensors and electronics monitor the integrity of the joint for feedback to a master controller. To achieve this concept will require a shift in the methods for designing space structures. In addition, innovative techniques will be required to perform the assembly autonomously. Monitoring of the assembled joint will be necessary for safety and structural integrity. If a very large structure is to be assembled in orbit, then the number of integrity sensors will be significant. Thus simple, low cost sensors are integral to the success of this concept. This paper will address these issues and will propose a novel concept for assembling space structures autonomously. The paper will present Several autonomous assembly methods. Core technologies required to achieve in space assembly will be discussed and novel techniques for communicating, sensing, docking and assembly will be detailed. These core technologies are critical to the goal of utilizing space in a cost efficient and safe manner. Finally, these technologies can also be applied to other systems both on earth and extraterrestrial environments.

Alhorn, Dean C.↗
DOE OSTI2021

Subcycle contact-free nanoscopy of ultrafast interlayer transport in atomically thin heterostructures

Tunnelling is one of the most fundamental manifestations of quantum mechanics. The recent advent of lightwave-driven scanning tunnelling microscopy has revolutionized ultrafast nanoscience by directly resolving electron tunnelling in electrically conducting samples on the relevant ultrashort length- and timescales. In this work, we introduce a complementary approach based on terahertz near-field microscopy to perform ultrafast nano-videography of tunnelling processes even in insulators. The central idea is to probe the evolution of the local polarizability of electron–hole pairs with evanescent terahertz fields, which we detect with subcycle temporal resolution. In a proof of concept, we resolve femtosecond interlayer transport in van der Waals heterobilayers and reveal pronounced variations of the local formation and annihilation of interlayer excitons on deeply subwavelength, nanometre scales. Such contact-free nanoscopy of tunnelling-induced dynamics should be universally applicable to conducting and non-conducting samples and reveal how ultrafast transport processes shape functionalities in a wide range of condensed matter systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Single-ion magnetism in the extended solid-state: insights from X-ray absorption and emission spectroscopy

Large single-ion magnetic anisotropy is observed in lithium nitride doped with iron. The iron sites are two-coordinate, putting iron doped lithium nitride amongst a growing number of two coordinate transition metal single-ion magnets (SIMs). Uniquely, the relaxation times to magnetisation reversal are over two orders of magnitude longer in iron doped lithium nitride than other 3d-metal SIMs, and comparable with high-performance lanthanide-based SIMs. To understand the origin of these enhanced magnetic properties a detailed characterisation of electronic structure is presented. Access to dopant electronic structure calls for atomic specific techniques, hence a combination of detailed single-crystal X-ray absorption and emission spectroscopies are applied. Together K-edge, L 2,3 -edge and Kβ X-ray spectroscopies probe local geometry and electronic structure, identifying iron doped lithium nitride to be a prototype, solid-state SIM, clean of stoichiometric vacancies where Fe lattice sites are geometrically equivalent. Extended X-ray absorption fine structure and angular dependent single-crystal X-ray absorption near edge spectroscopy measurements determine Fe I dopant ions to be linearly coordinated, occupying a D 6h symmetry pocket. The dopant engages in strong 3dπ-bonding, resulting in an exceptionally short Fe–N bond length (1.873(7) Å) and rigorous linearity. It is proposed that this structure protects dopant sites from Renner–Teller vibronic coupling and pseudo Jahn–Teller distortions, enhancing magnetic properties with respect to molecular-based linear complexes. The Fe ligand field is quantified by L 2,3 -edge XAS from which the energy reduction of 3d z 2 due to strong 4s mixing is deduced. Quantification of magnetic anisotropy barriers in low concentration dopant sites is inhibited by many established methods, including far-infrared and neutron scattering. We deduce variable temperature L 3 -edge XAS can be applied to quantify the J = 7/2 magnetic anisotropy barrier, 34.80 meV (~280 cm –1 ), that corresponds with Orbach relaxation via the first excited, M J = ±5/2 doublet. The results demonstrate that dopant sites within solid-state host lattices could offer a viable alternative to rare-earth bulk magnets and high-performance SIMs, where the host matrix can be tailored to impose high symmetry and control lattice induced relaxation effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Tin removal by an annular surface wave plasma antenna in an extreme ultraviolet lithography source

Tin contamination of the collector mirror surface remains one of the crucial issues of EUV (Extreme Ultraviolet) sources, directly impacting the availability of the tool. Hydrogen plasma-based tin removal processes employ hydrogen radicals and ions to interact with tin deposits to form gaseous tin hydride (SnH 4 ), which can be removed through pumping. An annular surface wave plasma (SWP) source developed at the University of Illinois—Urbana Champaign is integrated into the cone and perimeter of the collection mirror for in situ tin removal. The SWP is characterized by high ion and radical densities, low electron temperature, and local generation where etching is needed. This method has the potential to significantly reduce downtime and increase mirror lifetime. Radical probe measurements show hydrogen radical densities in the order of 10 19 m -3 , while Langmuir probe measurements show electron temperatures of up to 6 eV and plasma densities on the order of 10 17–18 m -3 . The generated ions are essential to the tin cleaning and have sufficiently low energy to cause no damage to the collector capping layer. Tin etch rates of up to 270 nm/min were observed in a variety of experimental conditions, including various powers, pressures, flowrates, and temperatures. In conclusion, the high etch rates demonstrated in this study exceed the expected contamination rate of the EUV source.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗