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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Renormalization of Ising cage-net model and generalized foliation

A large class of type-I fracton models, including the X-cube model, have been found to be fixed points of the foliated renormalization group (RG). The system size of such foliated models can be changed by adding or removing decoupled layers of 2D topological states and continuous deformation of the Hamiltonian. In this paper, we study a closely related model—the Ising cage-net model—and find that this model is not foliated in the same sense. In fact, we point out certain unnatural restrictions in the foliated RG, and find that removing these restrictions leads to a generalized foliated RG under which the Ising cage-net model is a fixed point, and which includes the original foliated RG as a special case. The Ising cage-net model thus gives a prototypical example of the generalized foliated RG, and its system size can be changed either by condensing/uncondensing bosonic planon excitations near a 2D plane or through a linear-depth quantum circuit in the same plane. Additionally, we show that these two apparently different RG procedures are closely related, as they lead to the same gapped boundary when implemented in part of a plane. Finally, we briefly discuss the implications for foliated fracton phases, whose universal properties will need to be reexamined in light of the generalized foliated RG.

2-dimensional systems↗
DOE OSTI2023

Electroresponse of weak polyelectrolyte brushes

Abstract End-tethered polyelectrolytes are widely used to modify substrate properties, particularly for lubrication or wetting. External stimuli, such as pH, salt concentration, or an electric field, can induce profound structural responses in weak polyelectrolyte brushes, which can be utilized to further tune substrate properties. We study the structure and electroresponsiveness of weak polyacid brushes using an inhomogeneous theory that incorporates both electrostatic and chain connectivity correlations at the Debye–Hückel level. Our calculation shows that a weak polyacid brush swells under the application of a negative applied potential, in agreement with recent experimental observation. We rationalize this behavior using a scaling argument that accounts for the effect of the surface charge. We also show that the swelling behavior has a direct influence on the differential capacitance, which can be modulated by the solvent quality, pH, and salt concentration. Graphical Abstract

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Mechanism-Resolved PFM of Ferroionic and Ferroelectric Responses in Thickness-Gradient Hf 0.5 Zr 0.5 O 2 Libraries

Resolving growth mechanisms and thickness evolution of functional properties is one of the key tasks in materials discovery and optimization involving thin-film materials, traditionally requiring significant experimental budgets. Here we introduce the combination of thickness-gradient libraries and automated scanning probe microscopy as a systematic pathway to elucidate growth modes and disentangle ferroelectric and electrochemical contributions in ferroelectric thin films. As a model system, we explore the Hf 0.5 Zr 0.5 O 2 (HZO) gradient thin films grown on La x Sr 1-x MnO 3 (LSMO) bottom electrode thin films. Automated piezoresponse force microscopy, spectroscopy, and lithography reveals that irreversible topographic deformation arises from electrochemical activity at the LSMO surface, whereas reversible phase inversion in HZO reflects ferroelectric switching. Automated topography height-map scans are used to further quantify nucleation density, particle-size evolution, and roughness correlations across the thickness-gradient, demonstrating that improved plume stabilization during growth suppresses interfacial reactions and promotes dense, fine-grained HZO conducive to ferroelectric phase formation. This combined materials-engineering and automated-SPM framework establishes a platform for high-throughput, mechanism-resolved characterization of ferroionic and ferroelectric responses in complex oxide films.

FOS: Physical sciences↗
DOE OSTI2022

Strategies for Computer-Aided Discovery of Novel Open-Shell Polymers

Organic π-conjugated polymers with a triplet ground state have been the focus of recent research for their interesting and unique electronic properties, arising from the presence of the two unpaired electrons. These compounds are usually built from alternating electron-donating and electron-accepting monomer pairs which lower the HOMO–LUMO gap and yield a triplet state instead of the typical singlet ground state. In this paper, we use density functional theory calculations to explore the design rules that govern the creation of a ground-state triplet conjugated polymer and find that a small HOMO–LUMO gap in the singlet state is the best predictor for the existence of a triplet ground state, compared to previous use of a pro-quinoidal bonding character. Furthermore, this work can accelerate the discovery of new stable triplet materials by reducing the computational resources needed for electronic-state calculations and the number of potential candidates for synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Plasma-Assisted Epitaxy of Piezoelectric Sc x Al 1-x N Films on Sapphire for Use in Harsh-Environment Microwave Acoustic Sensors

The Sc x Al 1-x N wurtzite structure has been shown theoretically and experimentally to exhibit significantly higher piezoelectric coupling compared to pure AlN. In this work, a plasma-assisted epitaxial growth method has been used to synthesize epitaxial (0002) Sc x Al 1-x N films on c-sapphire substrates from x = 0.07 to 0.30 by co-evaporating high-purity Sc and Al sources in the presence of a nitrogen plasma generated by an RF plasma source. Epitaxial Sc x Al 1-x N films with highly oriented (0002) grains and in-plane registry were produced on c-sapphire substrates that were pre-exposed to the nitrogen plasma to form an oxynitride seed layer. Growth of Sc x Al 1-x N films was carried out at 930°C under both metal-rich and N-rich conditions using precisely controlled Sc, Al, and N-plasma fluxes. Metal-rich depositions yielded non-(0002)-oriented Sc x Al 1-x N grains and intermetallic ScAl grains. Nitrogen-rich growth with a Sc/Al flux ratio of 1/3 produced the best (0002) epitaxy as determined by x-ray diffraction analysis. Surface acoustic wave resonator (SAWR) devices were fabricated from 500-nm-thick Sc x Al 1-x N and AlN films to extract their electromechanical coupling coefficients, k 2 . As the Sc concentration in the films increases, the degree of (0002) epitaxy is reduced, yet the value of k 2 increases becasue there is more Sc in the wurzite lattice despite the decreased level of (0002) grain alignment. As a result, the use of a 10-nm-thick Si x N y capping layer on top of the Sc x Al 1-x N films aids in preventing etching during SAWR device photolithography and also helps hinder film oxidation up to 800°C.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Overview of the Microgravity Science Glovebox (MSG)

MSG is a third generation glovebox for Microgravity Science investigations: SpaceLab Glovebox (GBX); Middeck/MIR Gloveboxes (M/MGBX); and GBX and M/MGBX developed by Bradford Engineering (NL). Previous flights have demonstrated utility of glovebox facilities: Contained environment enables broader range of science experiments; Affords better control of video and photographic imaging (a prime data source); Provides better environmental control than cabin atmosphere; and Useful for contingency operations. MSG developed in response to demands for increased work volume, increased capabilities and additional resources. MSG is multi-user facility to support a wide range of small science and technology investigations: Fluid physics; Combustion science; Material science; Biotechnology (cell culturing and protein crystal growth); Space processing; Fundamental physics; and Technology demonstrations. Topics included in this viewgraph are: MSG capabilities; MSG hardware items; MSG, GSE, and OSE items; MSG development approach; and Science utilization.

Wright, Mary Etta↗
DOE OSTI2022

Reentrant Correlated Insulators in Twisted Bilayer Graphene at 25 T ( 2 π Flux)

Twisted bilayer graphene (TBG) is remarkable for its topological flat bands, which drive strongly interacting physics at integer fillings, and its simple theoretical description facilitated by the Bistritzer-MacDonald Hamiltonian, a continuum model coupling two Dirac fermions. Because of the large moiré unit cell, TBG offers the unprecedented opportunity to observe reentrant Hofstadter phases in laboratory-strength magnetic fields near 25 T. This Letter is devoted to magic angle TBG at 2π flux where the magnetic translation group commutes. Here we use a newly developed gauge-invariant formalism to determine the exact single-particle band structure and topology. We find that the characteristic TBG flat bands reemerge at 2π flux, but, due to the magnetic field breaking C 2z T, they split and acquire Chern number ±1. We show that reentrant correlated insulating states appear at 2π flux driven by the Coulomb interaction at integer fillings, and we predict the characteristic Landau fans from their excitation spectrum.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Synthesis of 2D layered transition metal (Ni, Co) hydroxides via edge-on condensation

Abstract Layered transition metal hydroxides (LTMHs) with transition metal centers sandwiched between layers of coordinating hydroxide anions have attracted considerable interest for their potential in developing clean energy sources and storage technologies. However, two-dimensional (2D) LTMHs remain largely understudied in terms of physical properties and applications in electronic devices. Here, for the first time we report > 20 μm α-Ni(OH) 2 2D crystals, synthesized from hydrothermal reaction. And an edge-on condensation mechanism assisted with the crystal field geometry is proposed to understand the 2D intra-planar growth of the crystals, which is also testified through series of systematic comparative studies. We also report the successful synthesis of 2D Co(OH) 2 crystals (> 40 μm) with more irregular shape due to the slightly distorted octahedral geometry of the crystal field. Moreover, the detailed structural characterization of synthesized α-Ni(OH) 2 are performed. The optical band gap energy is extrapolated as 2.54 eV from optical absorption measurements and the electronic bandgap is measured as 2.52 eV from reflected electrons energy loss spectroscopy (REELS). We further demonstrate its potential as a wide bandgap (WBG) semiconductor for high voltage operation in 2D electronics with a high breakdown strength, 4.77 MV/cm with 4.9 nm thickness. The successful realization of the 2D LTMHs opens the door for future exploration of more fundamental physical properties and device applications.

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

Nonlinear dynamics and dissipation of a curvilinear vortex driven by a strong time-dependent Meissner current

Here, we report numerical simulations of large-amplitude oscillations of a trapped vortex line under a strong ac magnetic field $\textit{H(t) = H}$ sin$\textit{ωt}$ parallel to the surface. The power dissipated by an oscillating vortex segment driven by the surface ac Meissner currents was calculated by taking into account the nonlinear vortex line tension, vortex mass, and a nonlinear Larkin-Ovchinnikov (LO) viscous drag coefficient $\textit{η(v)}$. We show that the LO decrease of $\textit{η(v)}$ with the vortex velocity $\textit{v}$ can radically change the field dependence of the surface resistance R i ( H ) caused by trapped vortices. At low frequencies, $R_i(H)$ exhibits a conventional increase with $\textit{H}$, but as $\textit{ω}$ increases, the surface resistance becomes a nonmonotonic function of $\textit{H}$ which decreases with $\textit{H}$ at higher fields. The effects of frequency, pin spacing, and the mean-free path $l_i$ on the field dependence of $R_i(H)$ were calculated. It is shown that, as the surface gets dirtier and $l_i$ decreases, the anomalous drop of $R_i(H)$ with $\textit{H}$ shifts to lower fields which can be much smaller than the lower critical magnetic field. Our numerical simulations also show that the LO decrease of $\textit{η(v)}$ with $\textit{v}$ can cause a vortex bending instability at high field amplitudes and frequencies, giving rise to the formation of dynamic kinks along the vortex. Measurements of $R_i(H)$ caused by sparse vortices trapped perpendicular to the surface can offer opportunities to investigate an extreme nonlinear dynamics of vortices driven by strong current densities up to the depairing limit at low temperatures. The behavior of $R_i(H)$, which can be tuned by varying the rf frequency or concentration of nonmagnetic impurities, is not masked by strong heating effects characteristic of dc or pulse transport measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Ab initio self-energy embedding for the photoemission spectra of NiO and MnO

The accurate ab initio simulation of periodic solids with strong correlations is one of the grand challenges of condensed matter. While mature methods exist for weakly correlated solids, the ab initio description of strongly correlated systems is an active field of research. In this work, we show results for the single-particle spectral function of the two correlated $\textit{d}$-electron solids NiO and MnO from self-energy embedding theory. Unlike earlier work, the theory does not use any adjustable parameters and is fully ab initio, while being able to treat both the strong correlation and the nonlocal screening physics of these materials. Here, we derive the method, discuss aspects of the embedding and choices of physically important orbitals, and compare our results to x-ray and angle-resolved photoemission spectroscopy as well as bremsstrahlung-isochromat spectroscopy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Iterated projected position algorithm for constructing exponentially localized generalized Wannier functions for periodic and nonperiodic insulators in two dimensions and higher

Localized bases play an important role in understanding electronic structure. In periodic insulators, a natural choice of localized basis is given by the Wannier functions which depend on a choice of unitary transform known as a gauge transformation. Over the past few decades, there have been many works that have focused on optimizing the choice of the gauge so that the corresponding Wannier functions are maximally localized or reflect some symmetry of the underlying system. In this work, we consider fully nonperiodic materials where the usual Wannier functions are not well defined and gauge optimization is impractical. To tackle the problem of calculating exponentially localized generalized Wannier functions in both periodic and nonperiodic systems, we discuss the ‘iterated projected position (IPP)” algorithm. Here, the IPP algorithm is based on matrix diagonalization and therefore unlike optimization-based approaches, it does not require initialization and cannot get stuck at a local minimum. Furthermore, the IPP algorithm is guaranteed by a rigorous analysis to produce exponentially localized functions under certain mild assumptions. We numerically demonstrate that the IPP algorithm can be used to calculate exponentially localized bases for the Haldane model, the Kane-Mele model (in both Z 2 invariant even and Z 2 invariant odd phases), and the p x + ip y model on a quasicrystal lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Strong-coupling anisotropic s-wave superconductivity in the type-II Weyl semimetal TaIrTe 4

TaIrTe 4 is a recently discovered type-II Weyl semimetal, hosting only four Weyl points. In this work, we study the cleaved TaIrTe 4 crystal using scanning tunneling microscopy/spectroscopy and find that it also hosts a superconducting state with a transition temperature of 3.9 K. From Dynes function fitting, the superconducting phase is consistent with anisotropic s-wave pairing, with a superconducting gap of 1.31 meV. This value leads to a value of 2Δ max /k B T C = 7.81 , much larger than the 3.53 predicted by Bardeen-Cooper-Schrieffer theory for weak-coupling superconductors. The critical field is found to be 0.7 T based on the analysis of tunneling conductance as a function of magnetic field. Two types of nonmagnetic defects on the TaIrTe 4 surface are observed, neither of which induce bound states inside the superconducting gap, further supporting conventional s-wave superconductivity in the TaIrTe 4 system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Temperature effects in spin-dependent Hall currents in an ideal skyrmion gas

The quest of novel reliable and fast performing logic and memory elements in classical and quantum computing requires discoveries of new effects in novel quantum materials. Skyrmions are such magnetic textures where electron scattering can essentially change the shape and location of the skyrmion, which can be used as a memory element being more efficient than domain walls as memory device in classical computing. Because the skyrmion motion is sensitive even to very small currents, we study electron scattering by skyrmions in an ideal skyrmion gas in ferromagnetic environment. In such systems, the direct and Hall currents become spin-dependent. For applications it is important to consider a Hall effect in the whole range of temperatures under the assumption of the skyrmion existence. In this study we find the nonmonotonic temperature dependence of the direct spin-up conductivity, i. e., the conductivity for the current directed along the applied electric field due to the electrons with the spin parallel to the ferromagnetic moment. Such a behavior contradicts the traditional understanding where the temperature only increases the value of the conductivity. The spin-down Hall conductivity is found to be even more dramatic exhibiting the conductivity sign change (i.e., the change in the current direction) with temperature for small skyrmion sizes. The found effects strongly depend on Fermi energy. The most pronounced dependencies take place if the Fermi energy is slightly below and above the bottom of the upper (spin-down) energy band of an ideal 2D electron gas. In addition, we also find that the direct and Hall resistivities, ρ xx and ρ xy , are independent of the exchange integral J for 2J > ε F .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Phenomenological model of the third-harmonic magnetic response due to superconducting fluctuations: Application to Sr 2 RuO 4

Here, we employ the phenomenological Lawrence-Doniach model to compute the contributions of the superconducting fluctuations to the third-harmonic magnetic response, denoted here by $\bar{M_3}$, which can be measured in a precise way using ac magnetic fields and lock-in techniques. We show that, in an intermediate temperature regime, this quantity behaves as the third-order nonlinear susceptibility, which shows a power-law dependence with the reduced temperature ε = $\frac{T-T_c}{T_c}$ as ε -5/2 . Very close to T c , however, $\bar{M_3}$ saturates due to the nonzero amplitude of the ac field. We compare our theoretical results with experimental data for three conventional superconductors—lead, niobium, and vanadium—and for the unconventional superconductor Sr 2 RuO 4 (SRO). We find good agreement between theory and experiment for the elemental superconductors, although the theoretical values for the critical field systematically deviate from the experimental ones. In the case of SRO, however, the phenomenological model completely fails to describe the data, as the third-harmonic response remains sizable over a much wider reduced temperature range compared to Pb, Nb, and V. We show that an inhomogeneous distribution of T c across the sample can partially account for this discrepancy, since regions with a locally higher T c contribute to the fluctuation $\bar{M_3}$ significantly more than regions with the “nominal” T c of the clean system. However, the exponential temperature dependence of $\bar{M_3}$ first reported by Pelc et al. [Nat. Commun. 10, 2729 (2019)] is not captured by the model with inhomogeneity. We conclude that, while inhomogeneity is an important ingredient to understand the superconducting fluctuations of SRO and other perovskite superconductors, additional effects may be at play, such as non-Gaussian fluctuations or rare-region effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Superconductivity of incoherent electrons in the Yukawa Sachdev-Ye-Kitaev model

We study a model of N fermions in a quantum dot, coupled to M bosons by a disorder-induced complex Yukawa coupling [Yukawa Sachdev-Ye-Kitaev (SYK) model], in order to explore the interplay between non-Fermi liquid and superconductivity in a strongly coupled, (quantum-)critical environment. We analyze the phase diagram of the model for an arbitrary complex interaction and arbitrary ratio of N/M, with special focus on the two regimes of non-Fermi-liquid behavior: an SYK-like behavior with a power-law frequency dependence of the fermionic self-energy and an impuritylike behavior with frequency independent self-energy. We show that the crossover between the two can be reached by varying either the strength of the fermion-boson coupling or the ratio M/N. We next argue that in both regimes the system is unstable to superconductivity if the strength of time-reversal-symmetry-breaking disorder is below a certain threshold. We show how the corresponding onset temperatures vary between the two regimes. We argue that the superconducting state is highly unconventional with an infinite set of minima of the condensation energy at T = 0, corresponding to topologically different gap functions. We discuss in detail similarities and differences between this model and the model of dispersion-full fermions tuned to a metallic quantum-critical point, with an effective singular dynamical interaction V(Ω) ∝ 1/|Ω| γ (the γ model).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Conformal maps of viscous electron flow in the Gurzhi crossover

Herein we investigate the impact of geometric constriction on the viscous flow of electron liquid through quantum point contacts. We provide analysis on the electric potential distribution given the setup of a slit configuration and use the method of conformal mapping to obtain analytical results. The potential profile can be tested and contrasted experimentally with the scanning tunneling potentiometry technique. We discuss intricate physics that underlies the Gurzhi effect, i.e., the enhancement of conductivity in the viscous flow, and compare results for different boundary conditions. In addition, we calculate the temperature dependence of the momentum relaxation time as a result of impurity assisted quasiballistic interference effects and discuss various correlational corrections that lead to the violation of Matthiessen's rule in the hydrodynamic regime. We caution that spatially inhomogeneous profiles of current in the Gurzhi crossover between Ohmic and Stokes flows might also appear in the nonhydrodynamic limit where nonlocality plays an important role. This conclusion is corroborated by calculation of dispersive conductivity in the weakly impure limit.

2-dimensional systems↗