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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Comment on “Tunneling-tip-induced collapse of the charge gap in the excitonic insulator Ta 2 NiSe 5 ”

In this study, we investigate the discrepancy between the estimate of Q. He [], who observed a remarkable collapse of the exciton gap in Ta 2 NiSe 5 due to the electrostatic field between the scanning tunneling microscope (STM) tip and the sample, and that of a recent angle-resolved photoemission spectroscopy investigation [C. Chen , ]. It is proposed that a critical factor contributing to this discrepancy is due to He 's assumption of a constant work function of the STM tip. This assumption led to an underestimation of the tip-induced electric field. Using a literature value for the sample work function, a more substantial electric field strength is obtained, which resolves the apparent conflict between the doping estimates of these two techniques. Furthermore, our findings highlight the importance of the STM tip condition, which can significantly impact the tip work function and, consequently, influence the doping estimation in experiments involving tip-induced electric fields. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Plasmon and Photon Excitations in Two-Dimensional and Layered Materials

Light-matter interactions in layered and two-dimensional materials allows one to achieve extreme optical confinement approaching the atomic scale, enabling exploration of new materials phenomena. Layered narrow bandgap and zero bandgap materials, such as black phosphorus and graphene, support unusual and intriguing quantum-confined electronic states in thin layers and surface electronic states. The incomplete screening of applied electrostatic fields in ultrathin materials permits the exploration of light-matter interactions at high electric fields and over a wide range of carrier densities in a single sample, facilitating exploration of the optical and plasmonic properties of ultrathin and layered materials under electrochemical potential control. We have made advances in understanding the nature of optical interband and intraband plasmon excitations in layered materials such as graphene, black phosphorus, molybdenum diselenide, and molybdenum ditelluride.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Methods for stabilizing biological and soft materials for atom probe tomography

Techniques are disclosed for stabilizing soft specimen traditionally considered too fragile for APT instruments. These specimens include biological samples, polymers and other fragile materials. For this purpose, a protective structure is disclosed that surrounds the sides of the specimen by supporting walls while only exposing the very end or terminus of the specimen to the electrostatic field of the APT instrument. The protective structure may take the form of a nanoscale conical grinder which continually machines the specimen to regenerate the terminus of the specimen in-situ. Alternately, the protective structure may take the form of a nanopipette in which the specimen is first frozen before undergoing field evaporation together with the tip of the nanopipette. Heretofore only routinely possible for rigid and hard materials, the design thus extends APT analysis to produce three-dimensional atomic-scale maps of soft specimens.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Transformer Analysis with ANSYS Maxwell and COMSOL

This is an extension of work described by Rodriguez et al . (2021). It continues analyses of a generic transformer design by Wes Greenwood. In this report, we summarize that work and add comparable results using the ANSYS Maxwell software (henceforward, “ANSYS”), and with COMSOL . We found the ANSYS and COMSOL calculations of inductance agreed well with previous results for simplified coils in air, and with a ferromagnetic core. We then describe the ANSYS and COMSOL approach and show results for a full transformer model based on magnetic field analyses. Finally, we present electrostatic analyses of E field enhancement, once again resolving individual wires. The purpose is to assess the electrostatic fields in order to locate where electric breakdown is likely to originate. We found the maximum enhancement between the secondary and either the primary or the tertiary at the end of the windings with a large potential difference.

42 ENGINEERING↗
DOE OSTI2021

Plasma heating and current sheet structure in anti-parallel magnetic reconnection

A theoretical model and an analytic theory of current sheet structure are presented for understanding anti-parallel driven magnetic reconnection in 2-1/2 dimension in collisionless plasmas. The theoretical model provides formulation to compute the current sheet y-profiles by specifying the profiles of electron and ion flow velocities V ex (x,y) and V ix (x,y). The current sheet solutions depend on the plasma density n in , merging magnetic field B 0 , ion velocity v i , and electron velocity ve in the upstream and the S evz =V ez /V dz parameter where V ez is the electron velocity accelerated by the reconnection electric field E z in the electron orbit meandering region, V dz ≃cE y /B x is the $\overrightarrow{E}$ × $\overrightarrow{B}$ drift velocity as electrons enter the orbit meandering region, B x is the merging magnetic field, and E y is the electrostatic electric field. With simplifying assumptions on the y-profiles of V ex and V ix , we have also developed an analytic theory of the current sheet structure. Analytic expressions for the anomalous resistivity, the electrostatic potential drop, and the maximum E y amplitude E max are obtained. The analytic results agree reasonably well with both the particle-in-cell simulation results and the numerical solutions of the theoretical model. The ions energy gain due to the potential drop is $∝B^2_0/n_{in}$. The electron energy gain is $∝(B^2_0 /8πn_{in})S_{evz}$. The $B^2_0/n_{in}$ scaling of the average ion and electron energy gains are consistent with laboratory experiments and space plasma observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Axial proton probing of magnetic and electric fields inside laser-driven coils

In a laser-driven coil, a laser is used to eject electrons from a plate, which then draws a current through a loop. Diagnosing the field strength, geometry, and conditions within these loops has been one of the primary difficulties in fielding this type of target. In this paper, the diagnostic technique of axial proton probing with a mesh fiducial of a laser-driven coil is demonstrated. Multiple coil types were driven by a 1 ns, 1.25 kJ long pulse beam and probed several times. Here, this technique provides significantly more information than transverse probing on electric- and magnetic-field strength in the region of interest and shows in our experiment complex, non-uniform current path structures and charge distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Dynamics of a single polyampholyte chain

Polymers that feature both positive and negative charges along chains, known as polyampholytes, represent a class of materials that hold promise for a new generation of energy storage devices, the design of which will require knowledge of the underlying structure and dynamics. Here, we develop a theory based on the Rouse model for the dynamic structure factor of a single polyampholyte chain in the weak coupling regime (negligible intramolecular electrostatics) or subjected to weak external electric fields (governed by linear response). Neglecting effects of small ions, we find deviations in scaling from the classic Rouse theory and make predictions for scattering experiments performed on polyampholytes. We find that, under weak coupling with arbitrarily strong fields, the dynamics are highly dependent on the charge distribution and consequently look at two representative examples—random charge densities and periodic charge densities—with different scaling properties. Additionally, under weak fields, the dynamics are largely independent of charge distribution. Finally, we investigate the influence of hydrodynamic effects and the implications of including inertial effects in the model.

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

Simulated field-modulated x-ray absorption in titania

Here, we present a method to compute the x-ray absorption near-edge structure (XANES) spectra of solid-state transition metal oxides using real-time time-dependent density functional theory, including spin–orbit coupling effects. This was performed on bulk-mimicking anatase titania (TiO 2 ) clusters, which allows for the use of hybrid functionals and atom-centered all electron basis sets. Furthermore, this method was employed to calculate the shifts in the XANES spectra of the Ti L-edge in the presence of applied electric fields to understand how external fields can modify the electronic structure, and how this can be probed using x-ray absorption spectroscopy. Specifically, the onset of t 2g peaks in the Ti L-edge was observed to red shift and the e g peaks were observed to blue shift with increasing fields, attributed to changes in the hybridization of the conduction band (3d) orbitals.

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

Giant optical nonlinearity of Fermi polarons in atomically thin semiconductors

In this study, realizing strong nonlinear optical responses is a long-standing goal of both fundamental and technological importance. Recently, substantial efforts have been focused on exploring excitons in solids to achieve nonlinearities even down to few-photon levels. However, a crucial tradeoff arises as strong light–matter interactions require large oscillator strength and short radiative lifetime of excitons, which limits their nonlinearity. Here we experimentally demonstrate strong nonlinear optical responses with large oscillator strength by exploiting the coupling between excitons and carriers in an atomically thin semiconductor. By controlling the electric field and electrostatic doping of trilayer WSe 2 , we observe the hybridization between intralayer and interlayer excitons and the formation of Fermi polarons. Substantial optical nonlinearity is observed under continuous-wave and pulsed laser excitation, where the Fermi polaron resonance blueshifts by as much as ~10 meV. Intriguingly, we observe a remarkable asymmetry in the optical nonlinearity between electron and hole doping, which is tunable by the applied electric field. We attribute these features to the optically induced valley polarization due to the interactions between excitons and free charges. Our results establish atomically thin heterostructures as a highly versatile platform for engineering nonlinear optical response with applications to classical and quantum optoelectronics.

2d materials↗
DOE OSTI2024

Beyond the Debye–Hückel limit: Toward a general theory for concentrated electrolytes

The phenomenon of underscreening in concentrated electrolyte solutions leads to a larger decay length of the charge–charge correlation than the prediction of Debye–Hückel (DH) theory and has found a resurgence of both theoretical and experimental interest in the chemical physics community. To systematically understand and investigate this phenomenon in electrolytes requires a theory of concentrated electrolytes to describe charge–charge correlations beyond the DH theory. We review the theories of electrolytes that can transition from the DH limit to concentrations where charge correlations dominate, giving rise to underscreening and the associated Kirkwood Transitions (KTs). In this perspective, we provide a conceptual approach to a theoretical formulation of electrolyte solutions that exploits the competition between molecular-informed short-range (SR) and long-range interactions. We demonstrate that all deviations from the DH limit for real electrolyte solutions can be expressed through a single function ΣQ that can be determined both theoretically and numerically. Importantly, ΣQ can be directly related to the details of SR interactions and, therefore, can be used as a tool to understand how differences in representations of interaction can influence collective effects. The precise function form of ΣQ can be inferred through a Gaussian field theory of both the number and charge densities. The resulting formulation is validated by experiment and can accurately describe the collective phenomenon of screening in concentrated bulk electrolytes. Importantly, the Gaussian field theory predictions of the screening lengths appear to be less than ∼1 nm at concentrations above KTs.

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

A magnetic diagnostic suite for the Pegasus-III experiment

Pegasus-III is an ultralow aspect ratio spherical tokamak providing a dedicated US experiment for comparative solenoid-free startup studies. A new magnetic diagnostic suite for equilibrium and low frequency (<200 kHz) magnetohydrodynamic mode analysis has been installed. These new diagnostics address the significant challenges of measuring magnetic field in a high noise environment with the majority constrained to fit in an 8 mm diagnostic gap on the high field side. Electrostatic switching noise generated by the 16 independent current feedback-controlled power supplies produces dV cm /dt ~ 1 kV/μs and volt level common mode noise on the magnetics. Immunity to this switching noise is accomplished through differential signal runs and signal processing, along with end-to-end electromagnetic interference shielding. The magnetic measurements are simultaneously digitized at 1 MHz and conditioned by precision 8 pole Butterworth filters with a corner frequency of 200 kHz to prevent aliasing down to the 16-bit level over the full passband. Ex-vessel calibrations of the B p coils were completed with a typical uncertainty of <0.5%. Stray toroidal field pickup from coil misalignment or positioning errors is corrected using a physics-based model. Comparisons of the corrected measurements to modeling agree to within 1.3% on average. This is within the 1.5% measurement uncertainty that a sensitivity analysis determined is needed for accurate fast boundary and equilibrium reconstruction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Berry curvature memory through electrically driven stacking transitions

In two-dimensional layered quantum materials, the interlayer stacking order determines both crystalline symmetry and quantum electronic properties such as Berry curvature, topology and electron correlation. Electrical stimuli can strongly influence quasi-particle interactions and the free energy landscape, thus making it possible to access hidden stacking orders with novel quantum properties and enabling dynamic engineering of these attributes. In this paper, we demonstrate electrically driven stacking transitions and a new type of nonvolatile memory based on Berry curvature in few-layer WTe 2 . The interplay of out-of-plane electric fields and electrostatic doping controls in-plane interlayer sliding and creates multiple polar and centrosymmetric stacking orders. In-situ nonlinear Hall transport reveals such stacking rearrangements result in a layer-parity-selective Berry curvature memory in momentum space, where the sign reversal of the Berry curvature only occurs in odd layer crystals. Our findings open an avenue towards exploring coupling between topology, electron correlations, and ferroelectricity in hidden stacking orders and demonstrate a new low energy cost, electrically-controlled topological memory in the atomically thin limit.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Search for active and inactive ion insertion sites in organic crystalline materials

The position of mobile active and inactive ions, specifically ion insertion sites, within organic crystals, significantly affects the properties of organic materials used for energy storage and ionic transport. Identifying the positions of these atomic (and ionic) sites in an organic crystal is challenging, especially when the element has low X-ray scattering power, such as lithium (Li) and hydrogen, which are difficult to detect by powder X-ray diffraction. First-principles calculations, exemplified by density functional theory (DFT), are very practical for confirming the relative stability of ion positions in materials. However, the lack of effective strategies to identify ion sites in these organic crystalline frameworks renders this task extremely challenging. This work presents two algorithms: the (i) efficient location of ion insertion sites from extrema in electrostatic local potential and charge density (ELIISE), and the (ii) ElectRostatic InsertioN (ERIN), which leverage charge density and electrostatic potential fields accessed from first-principles calculations, combined with the Simultaneous Ion Insertion and Evaluation (SIIE) workflow. SIIE inserts all ions simultaneously—to determine ion positions in organic crystals. We demonstrate that these methods accurately reproduce known ion positions in 16 organic materials and identify previously overlooked low-energy sites in tetralithium 2,6-naphthalenedicarboxylate (Li4NDC), an organic electrode material, highlighting the importance of inserting all ions simultaneously, as in the SIIE workflow. These algorithms are also integrated with off-the-shelf machine learning potentials, yielding promising results comparable to first-principles findings.

Gopidi, Harshan Reddy [Argonne National Laboratory↗
DOE OSTI2021

Guiding center and gyrokinetic orbit theory for large electric field gradients and strong shear flows

The guiding center and gyrokinetic theory of magnetized particle motion is extended to the regime of large electric field gradients perpendicular to the magnetic field. A gradient in the electric field directly modifies the oscillation frequency and causes the Larmor orbits to deform from circular to elliptical trajectories. In order to retain a good adiabatic invariant, there can only be strong dependence on a single coordinate at lowest order, so that resonances do not generate chaotic motion that destroys the invariant. When the gradient across magnetic flux surfaces is dominant, the guiding center drift velocity becomes anisotropic in response to external forces and additional curvature drifts must be included. The electric polarization density remains gyrotropic, but both the polarization and magnetization are modified by the change in gyrofrequency. The theory can be applied to shear flows that are even stronger than those observed in the edge transport barrier of a high-performance tokamak (H-mode) pedestal, even if the toroidal field is as small as or even smaller than the poloidal field. Yet, the theory retains a mathematical form that is similar to the standard case and can readily be implemented within existing simulation tools.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Global gyrokinetic simulation of neoclassical ambipolar electric field and its effects on microturbulence in W7-X stellarator

Global neoclassical simulations of a model equilibrium of the W7-X stellarator find an ambipolar electric field with either an ion root or an electron root solution depending on the temperature ratio between electrons and ions. The ambipolar electric field is then used as an equilibrium field in the turbulence simulations of ion temperature gradient (ITG) instability. The shear of the ambipolar electric field has modest effects on the ITG linear instability, nonlinear saturation amplitude, and turbulent transport in the ion root case. However, in the electron root case, the ambipolar electric field significantly reduces the linear ITG growth rate, turbulence intensity, and radial correlation length, resulting in an ion heat conductivity comparable to the neoclassical transport level in the strong shear region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Simulating dielectric spectra: A demonstration of the direct electric field method and a new model for the nonlinear dielectric response

Here we demonstrate a method to compute the dielectric spectra of fluids in molecular dynamics (MD) by directly applying electric fields to the simulation. We obtain spectra from MD simulations with low magnitude electric fields (≈0.01 V/Å) in agreement with spectra from the fluctuation–dissipation method for water and acetonitrile. We examine this method’s trade-off between noise at low field magnitudes and the nonlinearity of the response at higher field magnitudes. We then apply the Booth equation to describe the nonlinear response of both fluids at low frequency (0.1 GHz) and high field magnitude (up to 0.5 V/Å). We develop a model of the frequency-dependent nonlinear response by combining the Booth description of the static nonlinear dielectric response of fluids with the frequency-dependent linear dielectric response of the Debye model. We find good agreement between our model and the MD simulations of the nonlinear dielectric response for both acetonitrile and water.

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

Electron-field instability: Excitation of electron plasma waves by an electric field

Electric fields are commonplace in plasmas and affect transport by driving currents and, in some cases, instabilities. The necessary condition for instability in collisionless plasmas is commonly understood to be described by the Penrose criterion, which quantifies a sufficient relative drift between different populations of particles that must be present for wave amplification via inverse Landau damping. For example, electric fields generate drifts between electrons and ions that can excite the ion-acoustic instability. Here, we use particle-in-cell simulations and linear stability analysis to show that the electric field can drive a fundamentally different type of kinetic instability, named the electron-field instability. This instability excites electron plasma waves with wavelengths ≳30λ De , has a growth rate that is proportional to the electric field strength, and does not require a relative drift between electrons and ions. The Penrose criterion does not apply when accounting for the electric field. Furthermore, the large value of the observed frequency, near the electron plasma frequency, further distinguishes it from the standard ion-acoustic instability, which oscillates near the ion plasma frequency. The ubiquity of macroscopic electric fields in quasineutral plasmas suggests that this instability is possible in a host of systems, including low-temperature and space plasmas. In fact, damping from neutral collisions in such systems is often not enough to completely damp the instability, adding to the robustness of the instability across plasma conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗