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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electric fields and substrates dramatically accelerate spin relaxation in graphene

Electrons in graphene are theoretically expected to retain spin states much longer than most materials, making graphene a promising platform for spintronics and quantum information technologies. Here, in this work, we use first-principles density-matrix (FPDM) dynamics simulations to show that interaction with electric fields and substrates strongly enhances spin relaxation through scattering with phonons. Consequently, the relaxation time at room temperature reduces from microseconds in free-standing graphene to nanoseconds in graphene on the hexagonal boron nitride (hBN) substrate, which is the order of magnitude typically measured in experiments. Further, inversion symmetry breaking by hBN introduces a stronger asymmetry in electron and hole spin lifetimes than predicted by the conventional D'yakonov-Perel' (DP) model for spin relaxation. Deviations from the conventional DP model are stronger for in-plane spin relaxation, resulting in out-of-plane to in-plane lifetime ratios much greater than 1/2 with a maximum close to the Dirac point. These FPDM results, independent of symmetry-specific assumptions or material-dependent parameters, also validate recent modifications of the DP model to explain such deviations. Overall, our results indicate that spin-phonon relaxation in the presence of substrates may be more important in graphene than typically assumed, requiring consideration for graphene-based spin technologies at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Spin fluctuations, absence of magnetic order, and crystal electric field studies in the Yb 3+ -based triangular lattice antiferromagnet Rb 3 ⁢Yb⁢(VO 4 ) 2

Here, we report a comprehensive experimental investigation of the structural, thermodynamic, static, and dynamic properties of a triangular lattice antiferromagnet Rb 3 ⁢Yb(VO 4 ) 2 . Through the analysis of magnetic susceptibility, magnetization, and specific heat, complemented by crystal electric field (CEF) calculations, we confirm the Kramers' doublet with effective spin 𝐽 eff = 1/2 ground state. Magnetic susceptibility and isothermal magnetization analysis reveal a weak antiferromagnetic interaction among the 𝐽 eff = 1/2 spins, characterized by a small Curie-Weiss temperature (𝜃$^{\textrm{LT}}_{\textrm{CW}}$ ≃−0.26 K) or a reduced exchange coupling (𝐽/𝑘 B ≃ 0.18 K). The 51 V NMR spectra and spin-lattice relaxation rate (1/𝑇 1 ) show no evidence of magnetic long-range-order down to 1.6 K but reflect strong influence of CEF excitations in the intermediate temperatures. At low temperatures, 1/𝑇 1 ⁡(𝑇) shows pronounced frequency dependence and 1/𝑇 1 vs field at different temperatures follows the scaling behavior, highlighting the role of paramagnetic fluctuations. The CEF calculations using the point charge approximation divulge a large energy gap ( ∼18.61 meV) between the lowest and second lowest energy doublets, further establishing Kramers' doublet as the ground state. Our calculations also reproduce the experimental magnetization and specific heat data and indicate an in-plane magnetic anisotropy. These findings position Rb 3⁢ Yb(VO 4 ) 2 as an ideal candidate to explore intrinsic quantum fluctuations and possible quantum spin-liquid physics in a Yb 3+ -based triangular lattice antiferromagnet.

Sebastian, Sebin J. [Indian Institute of Science E↗
DOE OSTI2020

First-principles study of magnetism and electric field effects in 2D systems

This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, the authors focus on published work by their group since 2015 and current work on CrI3. The authors introduce both single- and dual-gate models in the framework of density functional theory and the constrained random phase approximation in estimating the Hubbard U for 2D systems vs their 3D counterparts. A wide range of systems, including graphene-based heterogeneous systems, transition metal dichalcogenides, and topological insulators, and a rich array of physical phenomena, including the macroscopic origin of polarization, field effects on magnetic order, interface state resonance induced peak in transmission coefficients, spin filtration, etc., are covered. For CrI3, the authors present their new results on bilayer systems such as the interplay between stacking and magnetic order, pressure dependence, and electric field induced magnetic phase transitions. The authors find that a bare bilayer CrI3, graphene|bilayer CrI3|graphene, hexagonal boron nitride (h-BN)|bilayer CrI3|h-BN, and h-BN|bilayer CrI3|graphene all have a different response at high field, while at small field, the difference is small except for graphene|bilayer CrI3|graphene. The authors conclude with discussion of some ongoing work and work planned in the near future, with the inclusion of further method development and applications.

Cheng, Hai-Ping (ORCID:0000000159901725)↗
DOE OSTI2023

Controlling crystal-electric field levels through symmetry-breaking uniaxial pressure in a cubic super heavy fermion

Abstract YbPtBi is one of the heavy-fermion systems with largest Sommerfeld coefficient γ and is thus classified as a ‘super’-heavy fermion material. In this work, we resolve the long-debated question about the hierarchy of relevant energy scales, such as crystal-electric field (CEF) levels, Kondo and magnetic ordering temperature, in YbPtBi. Through measurements of the a.c. elastocaloric effect and generic symmetry arguments, we identify an elastic level splitting that is unambiguously associated with the symmetry-allowed splitting of a quartet CEF level. This quartet, which we identify to be the first excited state at Δ/ k B ≈ 1.6 K above the doublet ground state at ambient pressure, is well below the proposed Kondo temperature T K ≈ 10 K. Consequently, this analysis of the energy scheme can provide support models that predict that the heavy electron mass is a result of an enhanced degeneracy of the CEF ground state, i.e., a quasi-sextet in YbPtBi. At the same time, our study shows the potential of the a.c. elastocaloric effect to control and quantify strain-induced changes of the CEF schemes, opening a different route to disentangle the CEF energy scales from other relevant energy scales in correlated quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Terahertz electric-field-driven dynamical multiferroicity in SrTiO 3

The emergence of collective order in matter is among the most fundamental and intriguing phenomena in physics. In recent years, the dynamical control and creation of novel ordered states of matter not accessible in thermodynamic equilibrium is receiving much attention. The theoretical concept of dynamical multiferroicity has been introduced to describe the emergence of magnetization due to time-dependent electric polarization in non-ferromagnetic materials. In simple terms, the coherent rotating motion of the ions in a crystal induces a magnetic moment along the axis of rotation. Here we provide experimental evidence of room-temperature magnetization in the archetypal paraelectric perovskite SrTiO 3 due to this mechanism. We resonantly drive the infrared-active soft phonon mode with an intense circularly polarized terahertz electric field and detect the time-resolved magneto-optical Kerr effect. A simple model, which includes two coupled nonlinear oscillators whose forces and couplings are derived with ab initio calculations using self-consistent phonon theory at a finite temperature, reproduces qualitatively our experimental observations. A quantitatively correct magnitude was obtained for the effect by also considering the phonon analogue of the reciprocal of the Einstein–de Haas effect, which is also called the Barnett effect, in which the total angular momentum from the phonon order is transferred to the electronic one. Our findings show a new path for the control of magnetism, for example, for ultrafast magnetic switches, by coherently controlling the lattice vibrations with light.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electric-Field-Driven Localization of Molecular Nanowires in Wafer-Scale Nanogap Electrodes

As integrated circuits continue to scale toward the atomic limit, bottom-up processes, such as epitaxial growth, have come to feature prominently in their fabrication. At the same time, chemistry has developed highly tunable molecular semiconductors that can perform the functions of ultimately scaled circuit components. Hybrid techniques that integrate programmable structures comprising molecular components into devices however are sorely lacking. Here we demonstrate a wafer-scale process that directs the localization of a conductive polymer, M w = 20 kg mol –1 polyaniline, from dilute solutions into 50 nm vertical nanogap device architectures using electric-field-driven self-assembly. The resulting metal–polymer–metal junctions were characterized by electron microscopy, Raman spectroscopy and transport measurements demonstrating that our technique is highly selective, assembling conductive polymers only in electrically activated nanogaps. Our results represent a step toward scalable hybrid nanoelectronics that seamlessly integrate established lithographic top-down fabrication with bottom-up synthesized molecular functional circuit components.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Electric fields and stationary drift flows in the island divertor SOL of Wendelstein 7-X

Abstract In the island divertor scrape-off layer (SOL) of the Wendelstein 7-X stellarator, 2D-resolved Langmuir probe measurements uncover a complex spatial structure of electron temperature, density, and floating potential. Depending on details of magnetic island size and position, significant poloidal gradients and non-monotonic radial profiles are observed. The resulting electric fields imply the presence of sheared stationary drift flows with poloidal velocities of a few km/s, with flow channels as narrow as one cm. Such flows are observed with a gas puff imaging diagnostic in qualitative agreement with the probe results and imply a significant transport channel in the SOL. The 2D distribution of plasma parameters is intricately associated to the unique magnetic structure of the island divertor SOL and highlights the necessity for more accurate magnetic field reconstructions.

Killer, Carsten (ORCID:0000000177473066)↗
DOE OSTI2022

Electric field tunable layer polarization in graphene/boron-nitride twisted quadrilayer superlattices

The recently observed unconventional ferroelectricity in AB bilayer graphene sandwiched by hexagonal boron nitride (hBN) presents a new platform to manipulate correlated phases in multilayered van der Waals heterostructures [Zheng et al., Nature 588, 71 (2020).]. Here, we present a low-energy continuum model for AB bilayer graphene encapsulated by the top and bottom layers of either hBN or graphene, with two independent twist angles. For the graphene/hBN heterostructures, we show that twist angle asymmetry leads to a layer polarization of the valence and conduction bands. We also show that an out-of-plane displacement field not only tunes the layer polarization but also flattens the low-energy bands. We extend the model to show that the electronic structures of quadrilayer graphene heterostructure consisting of AB bilayer graphene encapsulated by the top and bottom graphene layers can similarly be tuned by an external electric field.

Zhu, Ziyan↗
DOE OSTI2026

Ionic Liquids for Direct Air Capture of CO 2 using Electric‐Field‐Mediated Moisture Gradient Process (Final Technical Report)

The final report provides executive summary, a list of publications, and information on training graduate students and postdoctoral researchers. We carried out computational and experimental research on understanding molecular-level mechanism of how CO 2 is absorbed in a solution containing ethylene glycol as the solvent and KOH as the salt in the presence of ionic liquids and under the influence of electric field. In doing so, we developed an automated high-throughput method which allowed us to measure the solubility of CO 2 in a large number of ionic liquids, considerably speeding up the CO 2 solubility measurement. We also demonstrated how varying the concentration of ionic liquids in ethylene glycol can result in a maximum in ionic conductivity. Reaction of CO 2 and subsequent release results in a 50% reduction when the process is operated at an ionic liquid-ethylene glycol concentration yielding maximum ionic conductivity amongst all the ionic liquid-ethylene glycol combinations studied as a part of this research. We utilized machine learning models to identify unique ionic liquid-solvent combinations with ionic conductivity much higher than that measured for ionic liquid-ethylene glycol combinations. We demonstrated that the rate of CO 2 reaction with KOH in ethylene glycol can be optimized with the type of ionic liquid and its concentration. Overall, the research led to publication of 10 peer-reviewed research articles and several presentations at national conferences. We are also in the process of developing additional manuscripts based on the research carried out as a part of this project. Two graduate students and two postdoctoral researchers were supported on the funding.

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

Determining the transient electric field and the effect of pulse repetition frequency on the field in a repetitive 10-ns pulsed discharge in a quiescent CH 4 -air mixture

The goal of this research is to understand the underlying physics enabled by nanosecond pulsed power in a discharge initiation and the following physicochemical processes that favor lean-fuel plasma ignition for combustion. The hypothesis of this project is that pulsed power waveforms such as the pulse repetition frequency (PRF), voltage amplitude, and dielectric surface alter the reduced electric field during the initiation of the discharge, resulting in different plasma properties, which will vary the physicochemical processes for efficient and selective radical productions. This is especially important for lean-burn combustion and reducing emission.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Investigating the effect of electric fields on lead halide perovskites by scanning tunneling microscopy

Lead halide perovskites have emerged as promising absorber materials over the last decade to increase the efficiency of photovoltaics beyond its current limits. However, to further optimize the performance of perovskites, more detailed studies need to be performed which allow for the correlation of film morphology and local electronic properties at the nanoscale. In this paper, we present a scanning tunneling microscopy (STM) approach to probe the effect of an applied electric field of a methylammonium formamidinium lead triiodide perovskite thin film on the film response by current-voltage spectroscopy, current imaging tunneling spectroscopy, differential conductance mapping and X-ray absorption spectroscopy (XAS) by means of synchrotron X-ray STM (SX-STM). We find a strong correlation between the measurement conditions and the obtained current-voltage characteristics when imaging under opposite applied bias polarities. In particular, we find similarities to already observed poling effects for perovskites which result in either a positively or negatively charged interface due to ion and vacancy migration. Our results provide insight into the influence of measurement conditions such as bias polarity on the performance assessment of perovskite thin films by STM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Layer Edge States Stabilized by Internal Electric Fields in Two-Dimensional Hybrid Perovskites

Two-dimensional (2D) organic-inorganic hybrid perovskites have been intensively explored in recent years due to their tunable band gaps and exciton binding energies and increased stability with respect to three-dimensional (3D) hybrid perovskites. Experimental observations suggest the existence of localized edge states in 2D hybrid perovskites which facilitate extremely efficient electron-hole dissociation and long carrier lifetimes, while multiple origins for their formation have been proposed. Using first-principles calculations, we demonstrate that layer edge states are stabilized by internal electric fields created by polarized molecular alignment of organic cations in 2D hybrid perovskites when they are two layers or thicker. Overall, our study gives a simple physical explanation of the edge state formation, and facilitating the design and manipulation of layer edge states for optoelectronic applications.

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

Electric-Field De-Wetting for Enhanced Drying

Drying processes are one of the most energy intensive operations. Drying accounts for anywhere from 12 to 20% of the energy consumption in the industrial sector. While many different drying processes and thus technologies exist and each is appropriate for particular applications, convective heated-air dryers account for about 85% of all industrial dryers, where air is heated by the combustion of fossil fuels prior to being forced through the product. The electric-field dewetting concept evaluated has the potential to increase heat pumping efficiency by 30% assuming a typical sensible heat ratio of 70%. At full deployment, this can reduce drying energy by 25%. Further, the technology can benefit the performance of air-source heat pumps in general and broaden their application base resulting in greater energy reductions.

42 ENGINEERING↗
DOE OSTI2023

Rapid and precise tracking of water influx and efflux across cell membranes induced by a pulsed electric field

Quantitative measurements of water content within a single cell are notoriously difficult. In this work, we introduce a single-shot optical method for tracking the intracellular water content, by mass and volume, of a single cell at video rate. We utilize quantitative phase imaging and a priori knowledge of a spherical cellular geometry, leveraging a two-component mixture model to compute the intracellular water content. We apply this technique to study CHO-K1 cells responding to a pulsed electric field, which induces membrane permeabilization and rapid water influx or efflux depending upon the osmotic environment. The effects of mercury and gadolinium on water uptake in Jurkat cells following electropermeabilization are also examined.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

1 / ω electric-field noise in surface ion traps from correlated adsorbate dynamics

Ion traps are promising architectures for implementing quantum computers, but they suffer from excessive “anomalous” ion motional heating that limit their overall coherence and practicality for scalable quantum computing. The exact microscopic origins of anomalous heating remain an open question, but experiments point to adsorbates on trap electrodes as one likely source. Many different models of anomalous heating have been proposed, but these models have yet to pinpoint the atomistic origin of the experimentally observed 1/ω electric-field noise scaling seen in ion traps at frequencies between 0.1–10 MHz. In this work, we show that a model based on previously proposed surface-induced dipole fluctuations on adsorbates, but which also incorporates interparticle interaction dynamics through molecular dynamics simulations of up to multiple monolayers of adsorbates, gives rise to 1/ω frequency scaling at the MHz frequencies typically employed in ion traps. Overall, these results demonstrate that moderate-to-high densities of adsorbates can give rise to a set of activated motions that produce the 1/ω noise observed in ion traps and that collective adsorbate motions produce the observed noise spectra that a noninteracting model does not capture.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Slides for MS&T2022: Carbon-Carbon Composites from 3D Printed Preforms Graphitized by Electric Field Assisted Sintering

Formation of Carbon-Carbon (C-C) composite materials requires putting a carbon fiber preform through a cycle of densification, carbonization, and graphitization. This cycle is then repeated until the desired properties are achieved. The graphitization phase is particularly energy demanding as it involves heating the components to in excess of 2000°C. In traditional furnaces this is also quite time consuming as typical heating rates are low, and the actual heat treatment may be limited by component dimensions, as heat is conducted throughout the part primarily by thermal diffusion. Joule heating by means of Electric Field Assisted Sintering (EFAS) systems enables high heating rates and causes the part to be heated from the inside, which eliminates the thermal diffusion time constraint. In our process, C-C composites are formed by pyrolyzation of 3D-printed carbon fiber preforms, vacuum infiltration of naphthalene based mesophase pitch, and carbonization. The part is then graphitized in the EFAS system. By this method graphitization of the composite matrix was achieved in less than an hour. A part density of greater than 1.6g/cc (up to 1.9g/cc demonstrated) was achieved after only two rounds of infiltration and a single graphitization. Overall the process took less than a week which is significantly faster than traditional methods. Optical microscopy and XRD results are discussed to elucidate the internal porosity and characterize the degree of graphitization. Testing was performed showing the impact on fiber direction to electrical and thermal properties of the final part.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electric field and turbulence in global Braginskii simulations across the ASDEX Upgrade edge and scrape-off layer

Turbulence simulations in diverted geometry across the edge and scrape-off layer (SOL) of ASDEX Upgrade are performed with the GRILLIX code (Stegmeir et al 2019 Phys. Plasmas 26 052517). The underlying global (full-f) drift-reduced Braginskii model allows to concurrently study the self-consistent dynamics of the turbulence and the background as well as the evolution of toroidal and zonal flows. Different contributions to the radial electric field are identified. The dominant contribution on closed flux surfaces comes from the ion pressure gradient, due to the diamagnetic drift in the curved magnetic field. Large deviations can be induced, in particular, by the polarization particle flux, leading to zonal flows. The latter are driven by small-scale eddies, but do not exhibit much impact on the overall transport which is driven by ballooning modes at larger scales. Ion viscosity is found to be important in damping poloidal rotation through adjusting of the parallel velocity profile, but not via direct vorticity damping. The zonal flow drive peaks at the separatrix, where a strong shear layer forms due to the sheath-induced counter-propagating SOL flow, allowing for the formation of a transport barrier. The temperature profile across the separatrix is determined by the competition between cross-field transport and outflow in the SOL, the latter being largely controlled by the parallel heat conductivity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Characterization and integration of the singular test integrals in the method-of-moments implementation of the electric-field integral equation

In this paper, we characterize the logarithmic singularities arising in the method of moments from the Green’s function in integrals over the test domain, and we use two approaches for designing geometrically symmetric quadrature rules to integrate these singular integrands. These rules exhibit better convergence properties than quadrature rules for polynomials and, in general, lead to better accuracy with a lower number of quadrature points. In this work, we demonstrate their effectiveness for several examples encountered in both the scalar and vector potentials of the electric-field integral equation (singular, near-singular, and far interactions) as compared to the commonly employed polynomial scheme and the double Ma–Rokhlin–Wandzura (DMRW) rules, whose sample points are located asymmetrically within triangles.

42 ENGINEERING↗