Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Methods in superconductivity”

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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Microstructural investigation of PBX 9501: Comparing wet slurry and resonant acoustic mixing techniques

The microstructure of a high explosive (HE) material directly influences the reactive behavior under a variety of insults. Furthermore, the preparation method of polymer-bonded explosives (PBX), as well as the constituent material particle size distribution and consolidation parameters, will dominate the microstructural features that are observed. Here, we compare batches of PBX 9501 prepared by the typical wet slurry process and those prepared by resonant acoustic mixing. The “prills” produced by the wet slurry process leads to an inherently different microstructure than the coated powder produced by resonant acoustic mixing. Additionally, we observed that the conditions required to consolidate (press) the material to the nominal PBX 9501 density varied depending on the preparation technique, which also dictates the observed binder distribution. Furthermore, X-ray microcomputed tomography and ultra-small-angle X-ray scattering analyses revealed distinct differences in the void structure and distribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Kohn–Sham accuracy from orbital-free density functional theory via Δ-machine learning

Here, we present a Δ-machine learning model for obtaining Kohn–Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ a machine-learned force field (MLFF) scheme based on the kernel method to capture the difference between Kohn–Sham and orbital-free DFT energies/forces. We implement this model in the context of on-the-fly molecular dynamics simulations and study its accuracy, performance, and sensitivity to parameters for representative systems. We find that the formalism not only improves the accuracy of Thomas–Fermi–von Weizsäcker orbital-free energies and forces by more than two orders of magnitude but is also more accurate than MLFFs based solely on Kohn–Sham DFT while being more efficient and less sensitive to model parameters. We apply the framework to study the structure of molten Al 0.88 Si 0.12 , the results suggesting no aggregation of Si atoms, in agreement with a previous Kohn–Sham study performed at an order of magnitude smaller length and time scales.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Evaluating the exfoliation of two-dimensional materials with a Green's function surface model

Previous methods for the evaluation of the exfoliation of two-dimensional (2D) layered materials have drawbacks in computational efficiency and are unable to describe cases with semi-infinite substrates. Based on a Green's function surface (GFS) model, here we develop an approach to efficiently determine the tendency of exfoliation of 2D materials from their bulk crystals or semi-infinite substrates. By constructing appropriate surface configurations, we may calculate the exfoliation energy more precisely and quickly than the traditional way with the slab model. Furthermore, the GFS approach can provide angle-resolved photoemission spectroscopy of surface systems for direct comparison with experimental data. In this work, our findings indicate that the GFS approach is powerful for studies of 2D materials and various surface problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Predicting band gaps and band-edge positions of oxide perovskites using density functional theory and machine learning

Density functional theory (DFT) within the local or semilocal density approximations, i.e., the local density approximation (LDA) or generalized gradient approximation (GGA), has become a workhorse in the electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet remaining highly inaccurate for predicting band gaps of semiconductors and insulators. The accurate prediction of band gaps using first-principles methods is time consuming, requiring hybrid functionals, quasiparticle GW, or quantum Monte Carlo methods. Efficiently correcting DFT-LDA/GGA band gaps and unveiling the main chemical and structural factors involved in this correction is desirable for discovering novel materials in high-throughput calculations. In this direction, we, in this study, use DFT and machine learning techniques to correct band gaps and band-edge positions of a representative subset of ABO 3 perovskite oxides. Relying on the results of HSE06 hybrid functional calculations as target values of band gaps, we find a systematic band-gap correction of ~1.5 eV for this class of materials, where ~1 eV comes from downward shifting the valence band and ~0.5 eV from uplifting the conduction band. The main chemical and structural factors determining the band-gap correction are determined through a feature selection procedure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Global Phase Diagram of a Spin-Orbital Kondo Impurity Model and the Suppression of Fermi-Liquid Scale

Many correlated metallic materials are described by Landau Fermi-liquid theory at low energies, but for Hund metals the Fermi-liquid coherence scale $T_{FL}$ is found to be surprisingly small. In this Letter, we study the simplest impurity model relevant for Hund metals, the three-channel spin-orbital Kondo model, using the numerical renormalization group (NRG) method and compute its global phase diagram. In this framework, $T_{FL}$ becomes arbitrarily small close to two new quantum critical points that we identify by tuning the spin or spin-orbital Kondo couplings into the ferromagnetic regimes. We find quantum phase transitions to a singular Fermi-liquid or a novel non-Fermi-liquid phase. The new non-Fermi-liquid phase shows frustrated behavior involving alternating overscreenings in spin and orbital sectors, with universal power laws in the spin (ω -1/5 ), orbital (ω 1/ 5 ) and spin-orbital (ω 1 ) dynamical susceptibilities. These power laws, and the NRG eigenlevel spectra, can be fully understood using conformal field theory arguments, which also clarify the nature of the non-Fermi-liquid phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Accelerated molecular dynamics simulations of dislocation climb in nickel

We report the mechanical behavior of materials operating under high temperatures is strongly influenced by creep mechanisms such as dislocation climb, which is controlled by the diffusion of vacancies. However, atomistic simulations of these mechanisms have traditionally been impractical due to the long time scales required. To overcome these time scale challenges, we use Parallel Trajectory Splicing (ParSplice), an accelerated molecular dynamics method, to simulate dislocation climb in nickel. We focus on modeling the activity of a vacancy near a jog on an edge dislocation in order to observe vacancy pipe diffusion and vacancy absorption at the jog. From rigorously constructed trajectories encompassing more than 2000 vacancy absorption events over a simulation time of more than 4μs at 900 K, a comprehensive sampling of available atomistic mechanisms is collated and analyzed further with molecular statics calculations. We estimate average rates for pipe diffusion and vacancy absorption into the jog using data from the dynamic and static calculations, finding very good agreement. Our results strongly suggest that the dominant mechanism for vacancy absorption by jogs is via biased diffusion to the dislocation core followed by fast pipe diffusion to the jog.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effects of head modeling errors on the spatial frequency representation of MEG

Abstract Objectives. We aim to investigate the effects of head model inaccuracies on signal and source reconstruction accuracies for various sensor array distances to the head. This allows for the assessment of the importance of head modeling for next-generation magnetoencephalography (MEG) sensors, optically-pumped magnetometers (OPM). Approach. A 1-shell boundary element method (BEM) spherical head model with 642 vertices of radius 9 cm and conductivity of 0.33 S m −1 was defined. The vertices were then randomly perturbed radially up to 2%, 4%, 6%, 8% and 10% of the radius. For each head perturbation case, the forward signal was calculated for dipolar sources located at 2 cm, 4 cm, 6 cm and 8 cm from the origin (center of the sphere), and for a 324 sensor array located at 10 cm to 15 cm from the origin. Equivalent current dipole (ECD) source localization was performed for each of these forward signals. The signal for each perturbed spherical head case was then analyzed in the spatial frequency domain, and the signal and ECD errors were quantified relative to the unperturbed case. Main results. In the noiseless and high signal-to-noise ratio (SNR) case of approximately ≥6 dB, inaccuracies in our spherical BEM head conductor models lead to increased signal and ECD inaccuracies when sensor arrays are placed closer to the head. This is true especially in the case of deep and superficial sources. In the noisy case however, the higher SNR for closer sensor arrays allows for an improved ECD fit and outweighs the effects of head geometry inaccuracies. Significance. OPMs may be placed directly on the head, as opposed to the more commonly used superconducting quantum interference device sensors which must be placed a few centimeters away from the head. OPMs thus allow for signals of higher spatial resolution to be captured, resulting in potentially more accurate source localizations. Our results suggest that an increased emphasis on accurate head modeling for OPMs may be necessary to fully realize its improved source localization potential.

Yeo, Wan-Jin (ORCID:0000000241417123)↗
DOE OSTI2020

Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound Na 2 FeSe 2

The magnetic and electronic phase diagram of a model for the quasi-one-dimensional alkali-metal iron selenide compound Na 2 FeSe 2 is presented. The novelty of this material is that the valence of iron is Fe 2+ , contrary to most other iron-chain compounds with valence Fe 3+ . Using first-principles techniques, we developed a three-orbital tight-binding model that reproduces the ab initio band structure near the Fermi level. Including Hubbard and Hund couplings and studying the model via the density-matrix renormalization group and Lanczos methods, we constructed the ground-state phase diagram. A robust region where the block state ↑↑↓↓↑↑↓↓ is stabilized was unveiled. The analog state in iron ladders, employing 2×2 ferromagnetic blocks, is by now well established, but in chains a block magnetic order has not been observed yet in real materials. The phase diagram also contains a large region of canonical staggered spin order ↑↓↑↓↑↓↑ at very large Hubbard repulsion. At the block-to-staggered transition region, an exotic phase is stabilized with a mixture of both states: an inhomogeneous orbital-selective charge density wave with the exotic spin configuration ↑↑↓↑↓↓↑↓. Our predictions for Na 2 FeSe 2 may guide crystal growers and neutron-scattering experimentalists towards the realization of block states in one-dimensional iron selenide chain materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Dynamics of almost strong edge modes in spin chains away from integrability

Results are presented for the dynamics of an almost strong edge mode which is the quasistable Majorana edge mode occurring in nonintegrable spin chains. The dynamics of the edge mode is studied using exact diagonalization, and compared with time evolution with respect to an effective semi-infinite model in Krylov space obtained from the recursion method. The effective Krylov Hamiltonian is found to resemble a spatially inhomogeneous Su-Schrieffer-Heeger model where the hopping amplitude increases linearly with distance into the bulk, typical of thermalizing systems, but also has a staggered or dimerized structure superimposed on it. Here, the nonperturbatively long lifetime of the edge mode is shown to be due to this staggered structure which diminishes the effectiveness of the linearly growing hopping amplitude. On taking the continuum limit of the Krylov Hamiltonian, the edge mode is found to be equivalent to the quasistable mode of a Dirac Hamiltonian on a half line, with a mass which is nonzero over a finite distance, before terminating into a gapless metallic bulk. The analytic estimates are found to be in good agreement with the numerically obtained lifetimes of the edge mode.

1-dimensional systems↗
NASA NTRS2009

NASA Tech Briefs, July 2009

Topics covered include: Dual Cryogenic Capacitive Density Sensor; Hail Monitor Sensor; Miniature Six-Axis Load Sensor for Robotic Fingertip; Improved Blackbody Temperature Sensors for a Vacuum Furnace; Wrap-Around Out-the-Window Sensor Fusion System; Wide-Range Temperature Sensors with High-Level Pulse Train Output; Terminal Descent Sensor Simulation; A Robust Mechanical Sensing System for Unmanned Sea Surface Vehicles; Additive for Low-Temperature Operation of Li-(CF)n Cells; Li/CFx Cells Optimized for Low-Temperature Operation; Number Codes Readable by Magnetic-Field-Response Recorders; Determining Locations by Use of Networks of Passive Beacons; Superconducting Hot-Electron Submillimeter-Wave Detector; Large-Aperture Membrane Active Phased-Array Antennas; Optical Injection Locking of a VCSEL in an OEO; Measuring Multiple Resistances Using Single-Point Excitation; Improved-Bandwidth Transimpedance Amplifier; Inter-Symbol Guard Time for Synchronizing Optical PPM; Novel Materials Containing Single-Wall Carbon Nanotubes Wrapped in Polymer Molecules; Light-Curing Adhesive Repair Tapes; Thin-Film Solid Oxide Fuel Cells; Zinc Alloys for the Fabrication of Semiconductor Devices; Small, Lightweight, Collapsible Glove Box; Radial Halbach Magnetic Bearings; Aerial Deployment and Inflation System for Mars Helium Balloons; Steel Primer Chamber Assemblies for Dual Initiated Pyrovalves; Voice Coil Percussive Mechanism Concept for Hammer Drill; Inherently Ducted Propfans and Bi-Props; Silicon Nanowire Growth at Chosen Positions and Orientations; Detecting Airborne Mercury by Use of Gold Nanowires; Detecting Airborne Mercury by Use of Palladium Chloride; Micro Electron MicroProbe and Sample Analyzer; Nanowire Electron Scattering Spectroscopy; Electron-Spin Filters Would Offer Spin Polarization Greater than 1; Subcritical-Water Extraction of Organics from Solid Matrices; A Model for Predicting Thermoelectric Properties of Bi2Te3; Integrated Miniature Arrays of Optical Biomolecule Detectors; A Software Rejuvenation Framework for Distributed Computing; Kurtosis Approach to Solution of a Nonlinear ICA Problem; Robust Software Architecture for Robots; R4SA for Controlling Robots; Bio-Inspired Neural Model for Learning Dynamic Models; Evolutionary Computing Methods for Spectral Retrieval; Monitoring Disasters by Use of Instrumented Robotic Aircraft; Complexity for Survival of Living Systems; Using Drained Spacecraft Propellant Tanks for Habitation; Connecting Node; and Electrolytes for Low-Temperature Operation of Li-CFx Cells.

Source record↗
DOE OSTI2022

The phononic and charge density wave behavior of entire rare-earth tritelluride series with chemical pressure and temperature

Here, we present comprehensive phononic and charge density wave properties (CDW) of rare-earth van der Waals tritellurides through temperature dependent angle-resolved Raman spectroscopy measurements. All the possible rare-earth tritellurides (RTe3) ranging from R = La–Nd, Sm, Gd–Tm were synthesized through a chemical vapor transport technique to achieve high quality crystals with excellent CDW characteristics. Raman spectroscopy studies successfully identify the emergence of the CDW state and transition temperature (TCDW), which offers a non-destructive method to identify their CDW response with micron spatial resolution. Temperature dependent Raman measurements further correlate how the atomic mass of metal cations and the resulting chemical pressure influence its CDW properties and offer detailed insight into the strength of CDW amplitude mode-phonon coupling during the CDW transition. Angle-resolved Raman measurements offer the first insights into the CDW-phonon symmetry interplay by monitoring the change in the symmetry of phonon mode across the CDW transition. Overall results introduce the library of RTe3 CDW materials and establish their characteristics through the non-destructive angle-resolved Raman spectroscopy technique.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Image charge interaction correction in charged-defect calculations

Charged-defect calculation using a periodic supercell is a significant class of problems in solid state physics. However, the finite supercell size induces an undesirable long-range image charge Coulomb interaction. Although a variety of methods have been proposed to eliminate such image Coulomb interaction, most of the previous schemes are based on a rough approximation of the defect charge screening. In this work, we present a rigorous derivation of the image charge interaction with a defect screening model where the use of a bulk macroscopic dielectric constant can be avoided. Here, we have verified this approach in comparison with a widely used approach for 12 different defects. Our correction scheme offers a much faster convergence concerning the supercell size for cases with considerable image charge interactions. In those cases, we also found that the nonlinear dielectric screening might play an important role. Our proposed defect screening model will also shed new light on understanding the defect screening properties and can be applied to other defect systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Origin of the magnetic and orbital ordering in α-Sr 2 CrO 4

Motivated by recent experimental progress in transition metal oxides with the K 2 NiF 4 structure, in this study we investigate the magnetic and orbital ordering in α-Sr 2 CrO 4 . Using first principles calculations, first we derive a three-orbital Hubbard model, which reproduces the ab initio band structure near the Fermi level. The unique reverse splitting of t 2g orbitals in α-Sr 2 CrO 4 , with the 3d 2 electronic configuration for the Cr 4+ oxidation state, opens up the possibility of orbital ordering in this material. Using real-space Hartree-Fock for multi-orbital systems, we constructed the ground state phase diagram for the two dimensional compound α-Sr 2 CrO 4 . We found stable ferromagnetic, antiferromagnetic, antiferro-orbital, and staggered orbital stripe ordering in robust regions of the phase diagram. Furthermore, using the density matrix renormalization group method for two-leg ladders with the realistic hopping parameters of α-Sr 2 CrO 4 , we explore magnetic and orbital ordering for experimentally relevant interaction parameters. Again, we find a clear signature of antiferromagnetic spin ordering along with antiferro-orbital ordering at moderate to large Hubbard interaction strength. We also explore the orbital-resolved density of states with Lanczos, predicting insulating behavior for the compound α-Sr 2 CrO 4 , in agreement with experiments. Finally, an intuitive understanding of the results is provided based on a hierarchy between orbitals, with d xy driving the spin order, while electronic repulsion and the effective one dimensionality of the movement within the d xz and d yz orbitals driving the orbital order.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Few-mode and anisotropic quantum transport in InSb nanoribbons using an all-van der Waals material-based gate

High-quality electrostatic gating is a fundamental ingredient for successful semiconducting device physics, and a key element of realizing clean quantum transport. Inspired by the widespread improvement of transport quality when two-dimensional van der Waals (vdW) materials are gated exclusively by other vdW materials, we have developed a method for gating non-vdW materials with an all-vdW gate stack, consisting of a hexagonal boron nitride dielectric layer and a few-layer graphite gate electrode. We demonstrate this gating approach on MOVPE-grown InSb nanoribbons (NRs), a novel variant of the InSb nanowire, with a flattened cross-section. In our all-vdW gated NR devices we observe conductance features that are reproducible and have low- to near-zero gate hysteresis. We also report quantized conductance, which persists to lower magnetic fields and longer channel lengths than typical InSb nanowire devices reported to date. Additionally, we observe level splitting that is highly anisotropic in an applied magnetic field, which we attribute to the ribbon cross-section. The performance of our devices is consistent with the reduced disorder expected from the all-vdW gating scheme, and marks the first report of ballistic, few-modes quantum transport in a non-vdW material with an all-vdW gate. Our results establish all-vdW gating as a promising approach for high-quality gating of non-vdW materials for quantum transport, which is in principle applicable generically, beyond InSb systems. In addition, the work showcases the specific potential of all-vdW gate/InSb NR devices for enabling clean quantum devices that may be relevant for spintronics and topological superconductivity studies.

InSb↗
DOE OSTI2024

Efficient quantum circuits based on the quantum natural gradient

Efficient preparation of arbitrary entangled quantum states is crucial for quantum computation. This is particularly important for noisy intermediate-scale quantum simulators relying on variational hybrid quantum-classical algorithms. To that end, we propose symmetry-conserving modified quantum approximate optimization algorithm (SCom-QAOA) circuits. The depths of these circuits depend not only on the desired fidelity to the target state but also on the amount of entanglement the state contains. The parameters of the SCom-QAOA circuits are optimized using the quantum natural gradient method based on the Fubini-Study metric. The SCom-QAOA circuit transforms an unentangled state into a ground state of a gapped one-dimensional Hamiltonian with a circuit depth that depends not on the system size but rather on the finite correlation length. In contrast, the circuit depth grows proportionally to the system size for preparing low-lying states of critical one-dimensional systems. Even in the latter case, SCom-QAOA circuits with depth less than the system size were sufficient to generate states with fidelity in excess of 99%, which is relevant for near-term applications. The proposed scheme enlarges the set of the initial states accessible for variational quantum algorithms and widens the scope of investigation of nonequilibrium phenomena in quantum simulators. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Robust Ferromagnetism in Highly Strained SrCoO 3 Thin Films

Epitaxial strain provides important pathways to control the magnetic and electronic states in transition-metal oxides. However, the large strain is usually accompanied by a strong reduction of the oxygen-vacancy formation energy, which hinders the direct manipulation of their intrinsic properties. Here, using a postdeposition ozone annealing method, we obtain a series of oxygen stoichiometric SrCoO 3 thin films with the tensile strain up to 3.0%. We observe a robust ferromagnetic ground state in all strained thin films, while interestingly the tensile strain triggers a distinct metal-to-insulator transition along with the increase of the tensile strain. The persistent ferromagnetic state across the electrical transition therefore suggests that the magnetic state is directly correlated with the localized electrons, rather than the itinerant ones, which then calls for further investigation of the intrinsic mechanism of this magnetic compound beyond the double-exchange mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Scaling Law Describes the Spin-Glass Response in Theory, Experiments, and Simulations

The correlation length ξ, a key quantity in glassy dynamics, can now be precisely measured for spin glasses both in experiments and in simulations. However, known analysis methods lead to discrepancies either for large external fields or close to the glass temperature. We solve this problem by introducing a scaling law that takes into account both the magnetic field and the time-dependent spin-glass correlation length. Here, the scaling law is successfully tested against experimental measurements in a CuMn single crystal and against large-scale simulations on the Janus II dedicated computer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Orbital-selective Mott phase and non-Fermi liquid in FePS 3

The layered metal phosphorous trisulfide FePS 3 is reported to be a Mott insulator at ambient conditions and to undergo structural and insulator-metal phase transitions under pressure. However, the character of the resulting metallic states has not been understood clearly so far. Here, we theoretically study the phase transitions of FePS 3 using first-principles methods based on density functional theory and embedded dynamical mean field theory. We find that the Mott transition in FePS 3 can be orbital selective, with t 2g states undergoing a correlation-induced insulator-to-metal transition while e g states remain gapped. We show that this orbital-selective Mott phase, which occurs only when nonhydrostatic pressure is used, is a bad metal (or non-Fermi liquid) with large fluctuating moments due to Hund's coupling. Further application of pressure increases the crystal-field splitting and converts the system to a conventional Fermi liquid with low-spin configurations dominant. Finally, our results show that FePS 3 is an example of a system that realizes an orbital-selective Mott phase, allowing tuning between correlated and uncorrelated metallic properties in an accessible pressure range (≤ 18 GPa).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗