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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Microscopic Mechanisms of Superionic Na-ion Conductivity in Crystalline and Amorphous NaMOCl 4 (M = Nb, Ta) Solid Electrolytes

Sodium-ion solid electrolytes offer a sustainable route toward next-generation batteries, but few match the performance of their lithium counterparts. Halide-based NaMOCl 4 (M = Nb, Ta) has recently emerged as a promising analogue to LiMOCl 4 , yet its structure–transport relationships remain unclear due to poor crystallinity in experiments. Here, we combine density functional theory and machine-learned molecular dynamics to reveal that crystalline NaMOCl 4 exhibits negligible room-temperature conductivity with high activation barriers arising from vacancy-mediated diffusion below an order–disorder transition. Above this transition, rotational and translational motion of the [MO 2/2 Cl 4 – ] ∞ chains create new Na sites and enhances transport. In contrast, the amorphous phase inherently supports facile, three-dimensional Na diffusion through dynamic framework flexibility. These results show that ordered crystalline phases hinder ionic transport, while disorder – either thermally induced or structural – facilitates it, revising prior assumptions from the Li system and providing design principles for high-conductivity Na halide electrolytes.

Wei, Grace [University of California, Berkeley, CA↗
DOE OSTI2023

Atomic-scale origin of the low grain-boundary resistance in perovskite solid electrolyte Li 0.375 Sr 0.4375 Ta 0.75 Zr 0.25 O 3

Oxide solid electrolytes (OSEs) have the potential to achieve improved safety and energy density for lithium-ion batteries, but their high grain-boundary (GB) resistance generally is a bottleneck. In the well-studied perovskite oxide solid electrolyte, Li 3x La 2/3-x TiO 3 (LLTO), the ionic conductivity of grain boundaries is about three orders of magnitude lower than that of the bulk. In contrast, the related Li 0.375 Sr 0.4375 Ta 0.75 Zr 0.25 O 3 (LSTZ0.75) perovskite exhibits low grain boundary resistance for reasons yet unknown. Here, we use aberration-corrected scanning transmission electron microscopy and spectroscopy, along with an active learning moment tensor potential, to reveal the atomic scale structure and composition of LSTZ0.75 grain boundaries. Vibrational electron energy loss spectroscopy is applied for the first time to reveal atomically resolved vibrations at grain boundaries of LSTZ0.75 and to characterize the otherwise unmeasurable Li distribution therein. We find that Li depletion, which is a major reason for the low grain boundary ionic conductivity of LLTO, is absent for the grain boundaries of LSTZ0.75. Instead, the low grain boundary resistivity of LSTZ0.75 is attributed to the formation of a nanoscale defective cubic perovskite interfacial structure that contained abundant vacancies. Our study provides new insights into the atomic scale mechanisms of low grain boundary resistivity.

25 ENERGY STORAGE↗
DOE OSTI2023

A unique van Hove singularity in kagome superconductor CsV 3-x Ta x Sb 5 with enhanced superconductivity

Van Hove singularity (VHS) has been considered as a driving source for unconventional superconductivity. A VHS in two-dimensional (2D) materials consists of a saddle point connecting electron-like and hole-like bands. In a rare case, when a VHS appears at Fermi level, both electron-like and hole-like conduction can coexist, giving rise to an enhanced density of states as well as an attractive component of Coulomb interaction for unconventional electronic pairing. However, this van Hove scenario is often destroyed by an incorrect chemical potential or competing instabilities. Here, by using angle-resolved photoemission measurements, we report the observation of a VHS perfectly aligned with the Fermi level in a kagome superconductor CsV 3-x Ta x Sb 5 (x~ 0.4), in which a record-high superconducting transition temperature is achieved among all the current variants of AV 3 Sb 5 (A = Cs, Rb, K) at ambient pressure. Doping dependent measurements reveal the important role of van Hove scenario in boosting superconductivity, and spectroscopic-imaging scanning tunneling microscopy measurements indicate a distinct superconducting state in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Low-loss low thermo-optic coefficient Ta 2 O 5 on crystal quartz planar optical waveguides

Optical resonator-based frequency stabilization plays a critical role in ultra-low linewidth laser emission and precision sensing, atom clocks, and quantum applications. However, there has been limited success in translating traditional bench-top stabilization cavities to compact on-chip integrated waveguide structures that are compatible with photonic integration. The challenge lies in realizing waveguides that not only deliver low optical loss but also exhibit a low thermo-optic coefficient and frequency noise stability. Given the problematic sources of frequency noise within dielectrics, such as thermorefractive noise, resonators with small thermo-optic response are desirable for on-chip reference cavities. We report the first demonstration of a Ta 2 O 5 (tantala) waveguide core fabricated on a crystal quartz substrate lower cladding with TEOS-PECVD SiO 2 upper cladding. This waveguide offers significant advantages over other waveguides in terms of its low thermo-optic coefficient and reduced thermorefractive-related frequency noise. We describe the waveguide structure and key design parameters as well as fabrication considerations for processing tantala on quartz waveguides. We report a waveguide thermo-optic coefficient of -1.14 × 10 -6 RIU/K, a value that is over 6 times smaller in magnitude than that of SiO 2 -substrate tantala waveguides, with a propagation loss of 1.19 dB/cm at 1550 nm and <1.33 dB/cm across the 1525 nm–1610 nm wavelength range. Within a 1.6 mm radius ring resonator, we demonstrate a 2.54 × 10 5 intrinsic Q factor. With the potential for very low loss and the ability to control the thermal response, this waveguide platform takes a key step toward creating thermally stable integrated resonators for on-chip laser frequency stabilization and other applications.

42 ENGINEERING↗
DOE OSTI2025

Spin dynamics in linear magnetoelectric material Mn 3 Ta 2 O 8

We performed inelastic neutron scattering experiments on single crystal samples of a linear magnetoelectric material Mn 3 Ta 2 O 8 , which exhibits a collinear antiferromagnetic order, to reveal the spin dynamics. Numerous modes observed in the neutron spectra were reasonably reproduced by linear spin-wave theory on the basis of the spin Hamiltonian including eight Heisenberg interactions and an easy-plane type single-ion anisotropy. In conclusion, the presence of strong frustration was found in the identified spin Hamiltonian.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Electrostatic gate-controlled quantum interference in a high-mobility two-dimensional electron gas at the (La 0.3 ⁢Sr 0.7 )(Al 0.65 ⁢Ta 0.35 )O 3 /SrTiO 3 interface

Here, we report quantum oscillations in magnetoresistance that are periodic in magnetic field (𝐵), observed at the interface between (La 0.3 ⁢Sr 0.7 )(Al 0.65 ⁢Ta 0.35 )O 3 and SrTiO 3 . Unlike Shubnikov–de Haas oscillations, which appear at magnetic fields > 7 T and diminish quickly as the temperature rises, these 𝐵-periodic oscillations emerge at low fields and persist up to 10 K. Their amplitude decays exponentially with both temperature and field, specifying dephasing of quantum interference. Increasing the carrier density through electrostatic gating results in a systematic reduction in both the amplitude and frequency of the oscillations, with complete suppression beyond a certain gate voltage. We attribute these oscillations to the Altshuler-Aronov-Spivak effect, likely arising from naturally formed closed-loop paths due to the interconnected quasi-one-dimensional conduction channels along SrTiO 3 domain walls. The relatively long phase coherence length (≃ 1.8 µ⁢m at 0.1 K), estimated from the oscillation amplitude, highlights the potential of complex oxide interfaces as a promising platform for exploring quantum interference effects and advancing device concepts in quantum technologies, such as mesoscopic interferometers and quantum sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

White-line evolution in shocked solid Ta evidenced by synchrotron x-ray absorption spectroscopy

Time-resolved x-ray absorption experiments have been performed on shocked tantalum. Using a single 100 ps synchrotron x-ray pulse, nanosecond-lived equilibrium states of shocked solid Ta have been measured by L 3 -edge absorption spectroscopy. The energy shift and intensity change of the white line were measured up to 130 GPa and 2000 K. The experimental results are discussed in light of density functional theory calculations and FEFF simulations. Lastly, the absence of occurrence of the hcp-ω phase is suggested from the analysis of the shape of the white line.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unveiling the underlying interactions in Ta 2 NiSe 5 from photoinduced lifetime change

We present a generic procedure for quantifying the interplay of electronic and lattice degrees of freedom in photodoped insulators through a comparative analysis of theoretical many-body simulations and time- and angle-resolved photoemission spectroscopy (TR-ARPES) of the transient response of the candidate excitonic insulator Ta 2 NiSe 5 . Our analysis demonstrates that the electron-electron interactions dominate the electron-phonon ones. In particular, a detailed analysis of the TR-ARPES spectrum enables a clear separation of the dominant broadening (electronic lifetime) effects from the much smaller band-gap renormalization. Theoretical calculations show that the observed strong spectral broadening arises from the electronic scattering of the photoexcited particle-hole pairs and cannot be accounted for in a model in which electron-phonon interactions are dominant. The competing interactions were quantified using the scaling analysis in the weak fluence regime. We demonstrate that the magnitude of the weaker subdominant band-gap renormalization sensitively depends on the distance from the semiconductor/semimetal transition in the high-temperature state, which could explain the apparent contradictions between various TR-ARPES experiments. The analysis presented here indicates that electron-electron interactions play a vital role (albeit not the sole one) in stabilizing the insulating state, and establishes the comparison between lifetime and gap evolution as an important probe of correlated insulators.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ferroelectric switching pathways and domain structure of SrBi 2 ⁢(Ta,Nb) 2 ⁢O 9 from first principles

Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric field-based manipulation of material properties, and it also stabilizes complex domain patterns and domain-wall vortices. Among layered perovskites with such coupled orders, the Aurivillius-phase oxides SrBi 2 ⁢B 2 ⁢O 9 (B = Ta,Nb) are well-known for their excellent room-temperature ferroelectric performance. This work combines group theoretic analysis with density functional theory calculations to examine the ferroelectric switching processes of SrBi2⁢B2⁢O9. Low-energy two-step ferroelectric switching paths are identified, with polarization reversal facilitated by structural order-parameter rotations. Analysis of the domain structure reveals how the relative energetics of the coupled order parameters translates into a network of several distinct domain-wall types linked by domain-wall vortex structures. Comparisons are made between the ferroelectric switching and domain structure of SrBi 2 ⁢B 2 ⁢O 9 and those of the layered n = 2 Ruddlesden-Popper hybrid improper ferroelectrics. The results provide insight into how ferroelectric properties may be optimized by engineering the complex crystal structures of Aurivillius-phase oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Direct observation of 𝛽 and 𝛾 decay from a high-spin long-lived isomer in 187 Ta

187 Ta (Z = 73, N = 114) is located in the neutron-rich A ≈ 190 region where a prolate-to-oblate shape transition via triaxial softness is predicted to take place. A preceding work on the K π = (25/2 - ) isomer and a rotational band to which the isomer decays carried out by the same collaboration revealed that axial symmetry is slightly violated in this nucleus. Here, this paper focuses on a higher-lying isomer, which was previously identified at 2933(14) keV by mass measurements with the Experimental Storage Ring at GSI. The isomer of interest has been populated by a multinucleon transfer reaction with a 136 Xe primary beam incident on a natural tungsten target, using the KEK Isotope Separation System at RIKEN. New experimental findings obtained in the present paper include the internal and external β-decay branches from the high-spin isomer and a revised half-life of 136(24) s. The evaluated hindrances for K-forbidden transitions put constraints on the spin-parity assignment, which can be interpreted as being ascribed to a prolate shape with a five-quasiparticle configuration by model calculations.

beta decay↗
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 OSTI2022

Phase transformation and growth mechanism of RF sputtered ferroelectric lead scandium tantalate (PbSc 0.5 Ta 0.5 O 3 ) films

Lead scandium tantalate (PbSc 0.5 Ta 0.5 O 3 , PST), an order/disorder ferroelectric, is a potential candidate for electrocaloric cooling and pyroelectric infrared (IR) detector. In this work, we report the phase transformation kinetics from two series of samples containing pure amorphous and mixture of amorphous and pyrochlore to desired perovskite phase using postdeposition rapid thermal processing (RTP) as well as growth mechanism of RF sputtered PST thin films using excess lead target on platinized silicon (Pt/Ti/SiO 2 /Si) substrates. We find that small changes in the temperature ramp have a large effect on the degree of perovskite conversion (ferroelectric phase), orientation (crystallographic texture), and long-range order parameter (< S 111 >). Through isothermal annealing, we obtained optimal perovskite phase at ≥700°C temperature. The phase transformation is characterized by spontaneous formation of center-type in-plane radial rosette-like structures revealed by scanning electron microscopy. The PST perovskite crystallites were found to coexist with pyrochlore in RTP annealed films. The volume fractions for perovskite and pyrochlore phase were obtained from the analysis of “rosettes” and respective X-ray diffraction intensities which helped to determine various parameters associated with phase kinetics (n, k, and activation energy, Ea) and accompanying growth. The effective activation energies of perovskite transition and growth were found to be 332 ± 11 kJ/mol (345 ± 11 kJ/mol) and 114 ± 10 kJ/mol (122 ± 10 kJ/mol), respectively, for pure amorphous only (and mixed amorphous and pyrochlore) phase following nucleation-growth controlled Avrami's equation. A linear growth rate (n~1) for the perovskite phase indicates predominant interface-controlled process and diffusion-limited phenomena thus inhibiting rosette size owing to reactant depletion and soft impingement at the grain boundary. However, the growth behavior is isotropic in two-dimension parallel to the plane of the substrates for both sample series. Furthermore, lead loss was severe for in-situ growth and RTP combined with conventional furnace annealing than those of RTP only films, which were closer to stoichiometric albeit with excess lead and marginal oxygen vacancies (V o ).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Selective laser sintering and spark plasma sintering of (Zr,Nb,Ta,Ti,W)C compositionally complex carbide ceramics

Abstract Two advanced manufacturing processes, spark plasma sintering (SPS) and selective laser sintering (SLS), have been developed for synthesis of (Zr,Nb,Ta,Ti,W)C compositionally complex carbide (CCC) via reactive sintering of a powder mixture of constitute monocarbides. X‐ray diffraction analysis confirmed that the single‐phase CCC can be formed by both SPS and SLS. While a homogenous microstructure with uniform metal element distributions was developed during SPS, three‐layer microstructures with a thin TiC‐rich layer and two TaC‐rich layers along with a TiO 2 ‐rich surface layer containing W nanoparticles were formed during SLS. In addition, cellular structures with W, Zr, and Ti element segregation and dislocations on cell boundaries were observed in the SLS‐CCC sample, indicating the effect of nonequilibrium conditions on microstructure formation during laser melting followed by rapid cooling and solidification process. Compared to the SPS‐CCC sample, the SLS‐CCC showed enhanced hardness and reduced thermal conductivity, which may be related to their unique cellular structures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Degradation of Ta 2 O 5 / SiO 2 dielectric cavity mirrors in ultra-high vacuum

In order for optical cavities to enable strong light-matter interactions for quantum metrology, networking, and scalability in quantum computing systems, their mirrors must have minimal losses. However, high-finesse dielectric cavity mirrors can degrade in ultra-high vacuum (UHV), increasing the challenges of upgrading to cavity-coupled quantum systems. We observe the optical degradation of high-finesse dielectric optical cavity mirrors after high-temperature UHV bake in the form of a substantial increase in surface roughness. We provide an explanation of the degradation through atomic force microscopy (AFM), X-ray fluorescence (XRF), selective wet etching, and optical measurements. We find the degradation is explained by oxygen reduction in Ta 2 O 5 followed by growth of tantalum sub-oxide defects with height to width aspect ratios near ten. We discuss the dependence of mirror loss on surface roughness and finally give recommendations to avoid degradation to allow for quick adoption of cavity-coupled systems.

Optics↗
DOE OSTI2021

Los Alamos National Laboratory Floodplain Assessment for Fire Risk Mitigations at the Lower Slobbovia Testing Site in (TA-36)

The National Nuclear Security Administration (NNSA), a semi-autonomous agency within the U.S. Department of Energy (DOE), is proposing to take fire pre-suppression actions at Los Alamos National Laboratory (LANL) Technical Area (TA) 36. Constructing a fire break and a fuel break surrounding the Lower Slobbovia explosives testing site in addition to the current vegetation mowing practices would establish a safety perimeter to help prevent fires from spreading away from the firing point. NNSA has prepared this floodplain assessment in accordance with 10 Code of Federal Regulations (CFR) Part 1022 Compliance with Floodplain and Wetland Environmental Review Requirements (10 CFR 1022), which was promulgated to implement DOE requirements under Executive Order 11988 Floodplain Management (EO 1977). A floodplain is defined in 10 CFR 1022 as “the lowlands adjoining inland and coastal waters and relatively flat areas and flood prone areas of offshore islands,” and a base floodplain as “the 100-year floodplain, that is, a floodplain with a 1.0 percent chance of flooding in any given year (CFR 2003).” This floodplain assessment evaluates potential impacts to floodplain values and functions from implementation of the proposed action, identifies alternatives to the Proposed Action, and allows for meaningful public comment.

54 ENVIRONMENTAL SCIENCES↗