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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Determination of Molecular Structure and Dynamics of Molten Salts by Advanced Neutron and X-ray Scattering Measurements and Computer Modeling

The design and development of fully functional Molten-Salt Reactors (MSR) require detailed knowledge of the molten salt properties in order to understand and predict the salt’s behavior. Fundamental properties of interest include molecular structure, speciation, and dynamics (such as diffusion coefficients) of salt components and dissolved corrosion and fission products. Computer modeling is necessary to predict changes in physical and chemical properties due to irradiation, burning of dissolved fuel, and corrosion. The modeling requires experimental data, and advanced neutron and x-ray scattering and spectroscopy provide the most reliable and direct determination of the structure (Pair-Distribution Functions, PDF), and dynamics of ions in the melt. This project dealt with both fluoride and chloride salts. The PDFs have been measured by a combination of neutron and x-ray diffraction. We utilized the techniques of isotope substitutions, a very powerful tool available for neutron-scattering, to extract the details of the liquid structure. Although similar measurements have been done before, modern advanced neutron and x-ray-scattering techniques allow collecting the data at much higher resolution and in a wider range of temperatures. Importantly, we were among the first to study fluoride salts by neutron scattering. The importance of impurities and their effects on salt properties have become apparent recently and so new methods of salt purification were developed. We took advantage of these developments to produce reliable data, which have been used for computer simulations of both clean salts and those with added fission and corrosion products most relevant for MSRs. Ab initio molecular dynamics simulations have been performed to understand the multi-component liquid solution, in particular solubility of impurities and thermodynamic interactions in relation to the ionic-cluster structure of the fluid. We applied machine learning to regress from the simulation and experimental data in order to develop a fast-acting model that can handle molten salt with an arbitrary (≥ 10) number of chemical elements and be able to predict chemical potential as a function of composition and temperature. This project resulted in a number of experimental and computer-simulation publications, a patent application, and numerous conference presentations (American Physical Society, American Chemical Society, and The Electrochemical Society among others). Multiple students and postdocs participated and collaborated on aspects of this project. This project seeded new collaborations between MIT and other institutions, such as the University of Massachusetts Lowell, the University of Illinois Urbana-Champaign, the University of California Berkeley, and Oak Ridge and Los Alamos National Labs. As such, this project has had a broad and lasting impact beyond its original scientific scope.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Nucleation and growth of voids in shock loaded copper bicrystals

Understanding the evolution of damage and deformation due to spall at grain boundaries can provide a basis for connecting micro- to macroscale failure behavior in metals under extreme conditions. Copper bicrystal samples were shock loaded using flyer-plate impacts in a light gas gun with shock stresses ranging from 3 to 6 GPa. Pulse duration as well as crystal orientation along the shock direction were varied for a fixed boundary misorientation to determine their effects on void nucleation and coalescence. Samples were soft recovered and cross-sectioned to characterize damage using electron backscattering diffraction and scanning electron microscopy to gather information on damage characteristics at and around the GB, with emphasis on growth of boundary and bulk voids. Chemistry and composition analysis were also performed on samples to determine if trace elements present in a sample affected the threshold for void nucleation. Results show that the kinetics of damage growth at the boundary are strongly affected by stress level and impurities. It was found that the boundary selected had a similar or even lower tendency to show damage than the bulk at low pulse durations and amplitudes. As pulse duration and amplitude increased damage localized at the boundary, which was found to consist of many small voids, indicating that the boundary experienced rapid void nucleation and coalescence. Furthermore, the presence of impurities correlated strongly with scatter on damage evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Impact of a minority relativistic electron tail interacting with a thermal plasma containing high-atomic-number impurities

A minority relativistic electron component can arise in both laboratory and naturally-occurring plasmas. In the presence of high-atomic-number ion species, the ion charge state distribution at low bulk electron temperature can be dominated by relativistic electrons, even though their density is orders of magnitude lower. This is due to the relativistic enhancement of the collisional excitation and ionization cross sections. The resulting charge state effect can dramatically impact the radiative power loss rate and the related Bethe stopping power of relativistic electrons in a dilute plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Identification of a nematic pair density wave state in Bi 2 Sr 2 CaCu 2 O 8+x

Electron-pair density wave (PDW) states are now an intense focus of research in the field of cuprate correlated superconductivity. PDWs exhibit periodically modulating superconductive electron pairing that can be visualized directly using scanned Josephson tunneling microscopy (SJTM). Although from theory, intertwining the d-wave superconducting (DSC) and PDW order parameters allows a plethora of global electron-pair orders to appear, which one actually occurs in the various cuprates is unknown. In this work, we use SJTM to visualize the interplay of PDW and DSC states in Bi 2 Sr 2 CaCu 2 O 8+x at a carrier density where the charge density wave modulations are virtually nonexistent. Simultaneous visualization of their amplitudes reveals that the intertwined PDW and DSC are mutually attractive states. Then, by separately imaging the electron-pair density modulations of the two orthogonal PDWs, we discover a robust nematic PDW state. Its spatial arrangement entails Ising domains of opposite nematicity, each consisting primarily of unidirectional and lattice commensurate electron-pair density modulations. Further, we demonstrate by direct imaging that the scattering resonances identifying Zn impurity atom sites occur predominantly within boundaries between these domains. This implies that the nematic PDW state is pinned by Zn atoms, as was recently proposed [Lozano et al., Phys. Rev. B 103, L020502 (2021)]. Taken in combination, these data indicate that the PDW in Bi 2 Sr 2 CaCu 2 O 8+x is a vestigial nematic pair density wave state [Agterberg et al. Phys. Rev. B 91, 054502 (2015); Wardh and Granath arXiv:2203.08250].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Theory of Two-Level Tunneling Systems in Superconductors

We develop a field theory formulation for the interaction of an ensemble of two-level tunneling systems (TLSs) with the electronic states of a superconductor. Predictions for the impact of two-level tunneling systems on superconductivity are presented, including T c and the spectrum of quasiparticle states for conventional BCS superconductors. We show that nonmagnetic TLS impurities in conventional s-wave superconductors can act as pair-breaking or pair-enhancing defects depending on the level population of the distribution of TLS impurities. We present calculations of the enhancement of superconductivity, both T c and the order parameter, for TLS defects in thermal equilibrium with the electrons and lattice. The scattering of quasiparticles by TLS impurities leads to subgap states below the bulk excitation gap, Δ, as well as resonances in the continuum above Δ. The energies and spectral weights of these states depend on the distribution of tunnel splittings, while the spectral weights are particularly sensitive to the level occupation of the TLS impurities. Under microwave excitation, or decoupling from the thermal bath, a nonequilibrium level population of the TLS distribution generates subgap quasiparticle states near the Fermi level that contribute to dissipation and thus degrade the performance of superconducting devices at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Marginal stability constraint on runaway electron distribution

High-frequency kinetic instabilities of the strongly anisotropic runaway electrons (RE) can enhance the pitch-angle scattering of the runaways significantly. This wave-induced scattering can easily prevail over runaway scattering on high-Z impurities. In a steady state, collisional damping balances the kinetic drive of the unstable waves, keeping the RE distribution function at marginal stability. The marginal stability constraint limits the achievable RE densities and the shape of the RE distribution function. In this study, we consider whistler and compressional Alfvén waves as the primary source of enhanced elastic scattering of the runaways. By balancing the anomalous Doppler resonance drive with the collisional wave damping, we find the RE distribution function in the ultra-relativistic range of the phase space. We also derive an expression for the spectral energy density of the waves. We show that the power needed to compensate for the wave dissipation is negligible compared to the work of the electric field. The latter is in balance with the synchrotron losses of the runaway electrons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Local Berry Phase Signatures of Bilayer Graphene in Intervalley Quantum Interference

Chiral quasiparticles in Bernal-stacked bilayer graphene have valley-contrasting Berry phases of ±2π. This nontrivial topological structure, associated with the pseudospin winding along a closed Fermi surface, is responsible for various novel electronic properties. In this work, we show that the quantum interference due to intervalley scattering induced by single-atom vacancies or impurities provides insights into the topological nature of the bilayer graphene. The scattered chiral quasiparticles between distinct valleys with opposite chirality undergo a rotation of pseudospin that results in the Friedel oscillation with wavefront dislocations. The number of dislocations reflects the information about pseudospin texture and hence can be used to measure the Berry phase. As demonstrated both experimentally and theoretically, the Friedel oscillation, depending on the single-atom vacancy or impurity at different sublattices, can exhibit N = 4, 2, or 0 additional wavefronts, characterizing the 2π Berry phase of the bilayer graphene. Our results provide a comprehensive study of the intervalley quantum interference in bilayer graphene and can be extended to multilayer graphene, shedding light on the pseudospin physics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing single electron scattering through a non-Fermi-liquid charge-Kondo device

Among the exotic and yet unobserved features of multichannel Kondo impurity models is their subunitary single electron scattering. In the two-channel Kondo model, for example, an incoming electron is fully scattered into a many-body excitation such that the single particle Green's function vanishes. Here, we propose to directly observe these features in a charge-Kondo device encapsulated in a Mach-Zehnder interferometer, within a device already studied by Duprez et al. [Science 366, 1243 (2019)]. Finally, we provide detailed predictions for the visibility and phase of the Aharonov-Bohm oscillations depending on the number of coupled channels and the asymmetry of their couplings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Visualizing discrete Fermi surfaces and possible nodal-line to Weyl state evolution in ZrSiTe

Topological nodal line semimetals (TNLSMs) represent a quantum state of topological matter. When the crystal/time-reversal symmetry is broken, a nodal line state is expected to evolve into a Dirac semimetal, a Weyl semimetal, or other topological phases according to theoretical studies. Here, we report scanning tunneling microscopy (STM) based quasiparticle interference (QPI) measurements performed on the surface of TNLSM ZrSiTe single crystal. A discrete Fermi surface with multiple electron/hole pockets and the impurity-induced inter-/intra- pockets scatterings are directly visualized from QPI patterns. Moreover, the degenerated Dirac points at X point evolve into the pairs of Weyl nodes when Fe atoms are deposited, suggesting a possible phase transition from the nodal line to the Weyl state. The calculated band structures and the Weyl points by applying Zeeman splitting energies along x-direction, further confirm the existence of Weyl points in the Fe-doped ZrSiTe induced by the broken of time-reversal symmetry.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Measurement of the conduction band spin-orbit splitting in $\mathrm{WSe_2}$ and $\mathrm{WS_2}$ monolayers

We have investigated charge tunable devices based on $\mathrm{WSe_2}$ and $\mathrm{WS_2}$monolayers encapsulated in hexagonal boron nitride. In addition to the well-known radiative recombination of neutral and charged excitons, stationary photoluminescence measurements highlight a weaker-intensity optical transition that appears when the monolayer is electrostatically doped with electrons. We have carried out a detailed characterization of this photoluminescence line based on its doping dependence, its variation as a function of the optical excitation power, its polarization characteristics, and its g factor measured under longitudinal magnetic field. We interpret this luminescence peak as an impurity-assisted radiative recombination of the intervalley negatively charged exciton (triplet trion). In addition to the standard direct recombination, the triplet trion has a second recombination channel triggered by elastic scattering off the short-range impurity potential. The energy difference between the emitted photons from these two possible recombination processes of the same triplet trion is simply the single-particle conduction band spin-orbit splitting Δ c . We measure Δ c = 12 ± 0.5 meV for the $\mathrm{WSe_2}$ monolayer and Δ c = 12 ± 1 meV for the $\mathrm{WS_2}$ monolayer. Here, these results demonstrate the importance of second-order exciton recombination processes in transition-metal dichalcogenide structures.

2-dimensional systems↗
DOE OSTI2021

Exploring a quantum-information-relevant magnonic material: Ultralow damping at low temperature in the organic ferrimagnet V[TCNE]x

Quantum information science and engineering require novel low-loss magnetic materials for magnon-based quantum-coherent operations. The search for low-loss magnetic materials, traditionally driven by applications in microwave electronics near room temperature, has gained additional constraints from the need to operate at cryogenic temperatures for many applications in quantum information science and technology. Whereas yttrium iron garnet (YIG) has been the material of choice for decades, the emergence of molecule-based materials with robust magnetism and ultra-low damping has opened new avenues for exploration. Specifically, thin films of vanadium tetracyanoethylene (V[TCNE]x) can be patterned into the multiple, connected structures needed for hybrid quantum elements and have shown room-temperature Gilbert damping (α = 4 × 10−5) that rivals the intrinsic (bulk) damping otherwise seen only in highly polished YIG spheres (far more challenging to integrate into arrays). Here, the authors present a comprehensive and systematic study of the low-temperature magnetization dynamics for V[TCNE]x thin films, with implications for their application in quantum systems. These studies reveal a temperature-driven, strain-dependent magnetic anisotropy that compensates the thin-film shape anisotropy and the recovery of a magnetic resonance linewidth at 5 K that is comparable to room-temperature values (roughly 2 G at 9.4 GHz). The authors can account for these variations of the V[TCNE]x linewidth within the context of scattering from very dilute paramagnetic impurities and anticipate additional linewidth narrowing as the temperature is further reduced.

Yusuf, H. (ORCID:0000000194627928)↗
DOE OSTI2025

Distinct effect of Kondo physics on crystal field splitting in electron and spin spectroscopies

Magnetic anisotropy is a key feature of rare earth materials from permanent magnets to heavy fermions. Here we explore the complex interplay of Kondo physics and anisotropy, and their effect on different experimental probes of magnetic anisotropy in a minimal 𝐽=3/2 Anderson impurity model using the numerical renormalization group. While anisotropy suppresses Kondo screening, virtual valence fluctuations enhance the anisotropy. We find distinct renormalization of the magnetic anisotropy measured via dynamical spin response (inelastic neutron scattering) versus electronic excitations in the impurity spectral function (resonant inelastic x-ray and scanning tunneling spectroscopy). The two measurement types have different responses and dependencies on the temperature and Kondo scales.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

High Mobility, High Carrier Density SnSe 2 Field‐Effect Transistors with Ultralow Subthreshold Swing and Gate‐Controlled Photoconductance Switching

2D and layered semiconductors are considered as promising electronic materials, particularly for applications that require high carrier mobility and efficient field-effect switching combined with mechanical flexibility. To date, however, the highest mobility has been realized primarily at low carrier concentration. Here, it is shown that few-layer/multilayer SnSe 2 gated by a solution top gate combines very high room-temperature electron mobility (up to 800 cm 2 V −1 s −1 ), along with large on-off current ratios (>10 5 ) and a subthreshold swing below the thermodynamic limit (50 mV per decade) in field-effect devices, at exceptionally large sheet carrier concentrations of ≈10 13 cm −2 . Observed mobility enhancements upon partial depletion of the channel point to near-surface defects or impurities as the mobility-limiting scattering centers. Under illumination, the resulting gap states give rise to gate-controlled switching between positive and negative photoconductance. The results qualify SnSe 2 as a promising layered semiconductor for flexible and wearable electronics, as well as for the realization of advanced approaches to photodetection.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Resistivity of Surface Steps in Bulk-Insulating Topological Insulators

Electron transport in topological insulators usually involves both topologically protected surface states and trivial electronic states in the bulk material. The surface transport is particularly interesting; however, it is also susceptible to atomic defects on the surfaces, such as vacancies, impurities, and step edges. Experimental determination of scattering effects of these surface defects requires both nanoscale spatial resolution and the ability to decipher surface transport from bulk transport. Here we directly measure the resistivity of individual surface steps in the surface dominating transport process of topological insulator Bi 2 Te 2 Se. A variable probe-spacing transport spectroscopy with a multiprobe scanning tunneling microscope is used to differentiate the surface conductance from bulk conductance, allowing the identification of a surface dominant transport regime. The technique also reveals a deviation from ideal 2D transport at atomic steps. Then, a multi-probe scanning tunneling potentiometry is employed to visualize the electrochemical potentials across individual step edges. A quantitative analysis of the potential distributions enables us to acquire a resistivity of 0.530 mΩ · cm for the one quintuple-layer atomic step. The result indicates that atomic defects, despite preserving the time-reversal symmetry, can still significantly affect the transport in topological insulators.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mg vacancy and impurity-limited MgO single crystal thermal conductivity

Magnesium oxide (MgO) exhibits one of the highest thermal conductivities among oxides and is widely used as a dielectric material and substrate in semiconductor devices, in refractory applications, and as a promising filler in thermal interface materials for electronics. Its high thermal conductivity may be sensitive to impurity and defects, yet this influence is still uncertain. Here, in this study, the impact of the common impurities, i.e., Al, Ca, Ti, V, Fe, Si, B, Nb, Zr, Na, and K, as well as Mg and O vacancies on phonon scattering and thermal conductivity of MgO is studied using a fully first-principles T-matrix framework. It is found that B, Nb, and Zr impurities, along with Mg vacancies, lead to exceptionally strong reductions in thermal conductivity. By contrast, O vacancies and other impurities have modest to minimal impacts. Leveraging the T-matrix results, we reassess the perturbative, mass-only formalism whose use is pervasive in the literature and show that neglecting bond disorder does not necessarily lead to underestimation: for all transition-metal impurities studied, bond perturbations partially cancel mass disorder, causing the traditional perturbative model to overestimate scattering. We propose a simple modified perturbative expression that incorporates both mass and bond disorder and closely reproduces the T-matrix trends. Our predicted low-temperature trends by including phonon-impurity and phonon-boundary scattering match reasonably well with experiments. This work provides an in-depth study of impurity- and vacancy-limited thermal conductivity of MgO and suggests that reported “high-purity” MgO values have likely not yet reached the intrinsic upper limit, which may be substantially higher.

36 - MATERIALS SCIENCE↗
DOE OSTI2020

Light control of surface–bulk coupling by terahertz vibrational coherence in a topological insulator

The demand for disorder-tolerant quantum logic and spin electronics can be met by generating and controlling dissipationless spin currents protected by topology. Dirac fermions with helical spin-locking surface transport offer a way of achieving such a goal. Yet, surface-bulk coupling can lead to strong Dirac electron scattering with bulk carriers and phonons as well as impurities, assisted by such dissipative channel, which results in “topological breakdown”. Here, we demonstrate that coherent lattice vibrations periodically driven by a single-cycle terahertz (THz) pulse can significantly suppress such dissipative channel in topological insulators. This is achieved by reducing the phase space in the bulk available for Dirac fermion scattering into during coherent lattice oscillations in Bi 2 Se 3 . This light-induced suppression manifests as a remarkable transition exclusively in surface transport, absent for bulk, above the THz electric fields for driving coherent phonons, which prolongs the surface transport lifetime. These results, together with simulations, identify the critical role of spin–orbit coupling for the “phase space contraction” mechanism that suppresses the surface-bulk coupling. Imposing vibrational quantum coherence into topological states of matter may become a universal light control principle for reinforcing the symmetry-protected helical transport.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multi-atom quasiparticle scattering interference for superconductor energy-gap symmetry determination

Complete theoretical understanding of the most complex superconductors requires a detailed knowledge of the symmetry of the superconducting energy-gap Δ$^α_k$, for all momenta k on the Fermi surface of every band α. While there are a variety of techniques for determining |Δ$^α_k$|, no general method existed to measure the signed values of Δ$^α_k$. Recently, however, a technique based on phase-resolved visualization of superconducting quasiparticle interference (QPI) patterns, centered on a single non-magnetic impurity atom, was introduced. In principle, energy-resolved and phase-resolved Fourier analysis of these images identifies wavevectors connecting all k-space regions where Δ$^α_k$ has the same or opposite sign. But use of a single isolated impurity atom, from whose precise location the spatial phase of the scattering interference pattern must be measured, is technically difficult. Here we introduce a generalization of this approach for use with multiple impurity atoms, and demonstrate its validity by comparing the Δ$^α_k$ it generates to the Δ$^α_k$ determined from single-atom scattering in FeSe where s ± energy-gap symmetry is established. Finally, to exemplify utility, we use the multi-atom technique on LiFeAs and find scattering interference between the hole-like and electron-like pockets as predicted for Δ$^α_k$ of opposite sign.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Growth and characterization of large (Y,La)TiO 3 and (Y,Ca)TiO 3 single crystals

The Mott-insulating rare-earth titanates ( R TiO 3 , with R being a rare-earth ion) are an important class of materials that encompasses interesting spin-orbital phases as well as ferromagnet-antiferromagnet and insulator-metal transitions. The growth of these materials has been plagued by difficulties related to overoxidation, which arises from a strong tendency of Ti 3 + to oxidize to Ti 4 + . We describe our efforts to grow sizable single crystals of YTiO 3 , Y 1 - x La x TiO 3 ( x ≤ 0.25 ), and Y 1 - y Ca y TiO 3 ( y ≤ 0.35 ) with the optical traveling-solvent floating-zone technique. Finally, we present sample characterization via chemical composition analysis, magnetometry, charge transport, neutron scattering, x-ray absorption spectroscopy, and x-ray magnetic circular dichroism to understand macroscopic physical property variations associated with overoxidation. Furthermore, we demonstrate a good signal-to-noise ratio in inelastic magnetic neutron scattering measurements of spin-wave excitations. A superconducting impurity phase, found to appear in Ca-doped samples at high doping levels, is identified as TiO.

36 MATERIALS SCIENCE↗