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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta by Materials Project

Ta is beta Uranium structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner, edge, and face-sharing TaTa12 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.77–3.09 Å. In the second Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner, edge, and face-sharing TaTa12 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.81–3.15 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to fourteen Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.74–3.36 Å. In the fourth Ta site, Ta is bonded in a 2-coordinate geometry to fifteen Ta atoms. There are a spread of Ta–Ta bond distances ranging from 3.04–3.40 Å. In the fifth Ta site, Ta is bonded in a 2-coordinate geometry to fourteen Ta atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Ta–Ta bond lengths. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to fourteen Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta by Materials Project

Ta crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta atoms. There are four shorter (2.80 Å) and four longer (2.83 Å) Ta–Ta bond lengths. In the second Ta site, Ta is bonded in a 9-coordinate geometry to nine Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.93–3.02 Å. In the third Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.72–2.99 Å. In the fourth Ta site, Ta is bonded in a 10-coordinate geometry to ten Ta atoms. There are one shorter (2.69 Å) and four longer (3.06 Å) Ta–Ta bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synthesis of Hf 6 Ta 2 O 17 superstructure via spark plasma sintering for improved oxidation resistance of multi-component ultra-high temperature ceramics

Ultra-high temperature ceramics (UHTCs) have shown aspiration to overcome challenges in the thermal protection system (TPS) by designing new materials referred to as multi-component UHTCs (MC-UHTCs) in the compositional space. MC-UHTCs have shown remarkable improvement in oxidation resistance due to the formation of the Hf6Ta2O17 superstructure during plasma exposure. Herein, the Hf 6 Ta 2 O 17 superstructure is synthesized via a solid-state reaction between HfO 2 and Ta 2 O 5 powder mixtures during spark plasma sintering (SPS). The compositions chosen are 50 vol% of HfO 2 -50 vol% of Ta 2 O 5 (50HO-50TO) and 70 vol% of HfO 2 -30 vol% of Ta 2 O 5 (70HO-30TO). The phase quantification via Rietveld analysis showed Hf 6 Ta 2 O 17 as a principal phase with some residual Ta 2 O 5 phase in both the samples. The high-temperature thermal stability of the samples was evaluated using high-velocity plasma jet exposure for up to 3 min. 50HO-50TO was able to withstand the intense plasma condition, which is attributed to the higher content of the Hf 6 Ta 2 O 17 phase (~84%) and lower strain in the Ta 2 O 5 phase. The augmentation in the Hf 6 Ta 2 O 17 phase to 94.7% (in 50HO-50TO) post plasma exposure has been attributed to the invariant transformation from a liquid state to Hf 6 Ta 2 O 17 at temperatures >2500 °C during testing. The mechanical integrity is elucidated from the insignificant change in the hardness ~13.3 GPa before and 11.2 GPa after plasma exposure of the 50HO-50TO sample. As a result, the Hf 6 Ta 2 O 17 superstructure's thermo-mechanical stability suggests developing novel oxidation-resistant MC-UHTCs in compositional space for reusable space vehicle applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta by Materials Project

Ta crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.74–2.93 Å. In the second Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ammonolysis with N 2 -diluted NH 3 suppresses Ta( IV ) defects in BaTaO 2 N and enhances photocatalytic water oxidation

BaTaO 2 N stands out among oxynitride photocatalysts because of its ability to capture visible light and to drive the photoelectrochemical water oxidation reaction. However, its solar energy conversion performance is limited by electron–hole recombination at Ta( IV ) defects in the material. These defects are formed by overreduction of the Ta(v) oxide precursor by excess ammonia under the high temperature conditions during ammonolysis. Here we show for the first time that Ta( IV ) defect concentrations can be lowered by conducting the ammonolysis reaction in mixed NH 3 /N 2 gas. The obtained BaTaO 2 N samples crystallize in the cubic CaTiO 3 structure type and form 200–300 nm faceted nanocrystals, based on X-ray diffraction, scanning electron microscopy, and HRTEM. Electron paramagnetic resonance spectra observe the Ta( IV ) defects at g = 1.999 and confirm an 11-fold reduction for the product synthesized in mixed (0.13 : 1.0 vol) NH 3 /N 2 gas, equivalent to 1.14 × 10 16 cm −3 Ta( IV ) ions. This optimized BaTaO 2 N has nearly twice the photocatalytic oxygen evolution activity (AQE of 6.78% at 400 nm) of a reference material made with 1.0 atm ammonia and 78% higher photoelectrochemical water oxidation photocurrent (0.9 mA cm −2 at 1.23 V vs. RHE) under simulated sunlight. According to X-ray photoelectron spectroscopy, remaining Ta( IV ) defects are concentrated in the surface region of the BaTaO 2 N particles, where >50% of all Ta ions are found in the +4 oxidation state. This surface Ta( IV ) population can be directly observed in Vibrating Kelvin Probe Surface Photovoltage Spectra (VK-SPV) via its 1.2–1.4 eV photovoltage onset. Here, it suggests that the surface Ta( IV ) ions contribute empty d-states 0.5–0.7 eV below the BaTaO 2 N conduction band edge. These findings highlight how the energetics and concentrations of Ta( IV ) defects influence the photoelectrochemical water oxidation ability of BaTaO 2 N. Additionally, the work establishes ammonolysis with diluted NH 3 as a new tool to minimize defects in BaTaO 2 N and to raise its solar energy conversion efficiency toward its theoretical limit. Because of its simplicity, the reduced ammonia pressure strategy will likely be applicable to other oxynitrides, which generally suffer from overreduction problems during ammonolysis.

Salmanion, Mahya [University of California, Davis,↗
NASA NTRS1973

Role of Hf and Zr in the hydrogen embrittlement of Ta and Cb alloys

Investigation of the hydrogen embrittlement of aged Ta alloy T-111 (Ta-8W-2Hf) and similar Ta and Cb alloys. It is found that aging ternary Ta alloys such as T-111 near 1040 C for 1000 hr or longer increases their sensitivity to low-temperature hydrogen embrittlement. Segregation of Hf to grain boundaries during aging causes embrittlement upon testing at -196 C and is responsible for the observed hydrogen embrittlement. Binary Ta and Cb alloys, Ta-2Hf and Cb-1Zr, are not susceptible to hydrogen embrittlement under the conditions of this study and did not exhibit grain boundary segregation of Hf or Zr. Ternary alloys Ta-8W-.5Hf, Ta-8W-1Hf, and Ta-4W-2Hf are superior to T-111 for containment of alkali metals in that they do not exhibit aging embrittlement. However, these alloys in the aged condition are susceptible to hydrogen embrittlement.

Stephens, J. R.↗
DOE OSTI2024

Processing and characterization of the homologous Zr x Ta 2 O 2x+5 series

In this study, Zr x Ta 2 O 2x+5 (ZTOx) was systematically studied to determine ideal solid-state synthesis and pressureless sintering conditions. For Zr 6 Ta 2 O 17 (ZTO6) and other compositions with values of x in ZTOx the optimal synthesis temperature of 1100 °C with 1 h dwell time was optimal. XRD phase analysis of the homologous series indicated that for ZTOx, x = 5, 6, 7, and 8 were within the phase stability field while x = 4 and x = 9 were outside the phase stability field. Unit cell lattice parameters changed anisotropically with Zr:Ta ratio with an overall <0.1% change in unit cell volume across the solid solution. Some Raman modes red shifted while others blue shifted, indicating competing tensile and compressive strains. Sintering of ZTOx required a progressively higher temperature as Zr-content increased despite the same starting powder grain sizes and synthesis temperature. Higher Vickers hardness for Zr-rich (12.7–12.8 GPa) than Ta-rich Zr x Ta 2 O 2x+5 (11.6–11.7 GPa) disappeared when accounting for different sintering temperatures. Indentation toughness was similar for all compositions (1.2–1.4 MPa m 1/2 ). Properties of Zr x Ta 2 O 2x+5 series indicate tunability of Zr:Ta composition ratio while maintaining the structure and room temperature mechanical properties comparable to Hf 6 Ta 2 O 17 and 8 mol% yttria stabilized zirconia ceramics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Suppressed paramagnetism in amorphous Ta 2 O 5 − x oxides and its link to superconducting-qubit performance

Amorphous-oxide layers in thin-film capacitors are linked to reduced transmon-qubit T 1 coherence times. Ta -based capacitors outperform Nb -based ones, suggesting that amorphous Ta 2 O 5 − x is less lossy than Nb 2 O 5 − x . We investigate the microscopic features of these amorphous oxides using ab initio molecular dynamics and density functional theory, revealing the origins of the superior performance of Ta 2 O 5 − x . We establish that oxygen deficiency is less likely to occur in amorphous Ta 2 O 5 − x than in Nb 2 O 5 − x for 0 ≤ x ≤ 0.25 and that for a given oxygen deficiency x , metal Ta — Ta bond formation is enhanced. Such bonds, which are accommodated by structural flaws in the amorphous network, capture electrons better than in amorphous Nb 2 O 5 − x . These thermochemical differences quench or highly suppress magnetic moments in amorphous Ta 2 O 5 − x and eliminate a potential source of quasiparticles and magnetic flux noise. We also show that hyperfine couplings between Nb nuclei and local magnetic moments in Nb 2 O 5 − x can form “two-level systems” (TLSs) or “two-level fluctuators” with energy splittings of 100–1000 MHz or higher. This reveals a TLS mechanism in amorphous Nb 2 O 5 − x oxide layers that is likely inactive in Ta 2 O 5 − x . Our work provides a fundamental understanding of the materials chemistry and limitations imposed by native oxides of superconducting qubits that can be used to guide materials selection and processing.

Pritchard, P. Graham [Northwestern U.] (ORCID:0000↗
DOE OSTI2023

Probing Oxidation-Driven Amorphized Surfaces in a Ta(110) Film for Superconducting Qubit

Recent advances in superconducting qubit technology have led to significant progress in quantum computing, but the challenge of achieving a long coherence time remains. Despite the excellent lifetime performance that tantalum (Ta) based qubits have demonstrated to date, the majority of superconducting qubit systems, including Ta-based qubits, are generally believed to have uncontrolled surface oxidation as the primary source of the two-level system loss in two-dimensional transmon qubits. Therefore, atomic-scale insight into the surface oxidation process is needed to make progress toward a practical quantum processor. Here, in this study, the surface oxidation mechanism of native Ta films and its potential impact on the lifetime of superconducting qubits were investigated using advanced scanning transmission electron microscopy (STEM) techniques combined with density functional theory calculations. The results suggest an atomistic model of the oxidized Ta(110) surface, showing that oxygen atoms tend to penetrate the Ta surface and accumulate between the two outermost Ta atomic planes; oxygen accumulation at the level exceeding a 1:1 O/Ta ratio drives disordering and, eventually, the formation of an amorphous Ta 2 O 5 phase. In addition, we discuss how the formation of a noninsulating ordered TaO 1–δ (δ < 0.1) suboxide layer could further contribute to the losses of superconducting qubits. Subsurface oxidation leads to charge redistribution and electric polarization, potentially causing quasiparticle loss and decreased current-carrying capacity, thus affecting superconducting qubit coherence. The findings enhance the comprehension of the realistic factors that might influence the performance of superconducting qubits, thus providing valuable guidance for the development of future quantum computing hardware.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Interactions of amorphous Ta(x)Cu(1-x) (x = 0.93 and 0.80) alloy films with Au overlayers and GaAs substrates

Amorphous Ta(93)Cu(7) and Ta(80)Cu(20) alloy films are prepared by cosputtering of pure Ta and pure Cu targets with a rotating sample holder table. To investigate the possible application of these materials as diffusion barriers for the Au-GaAs system, vacuum annealings are made in the temperature range from 200 to 800 C. Resistivity change, X-ray diffraction, and Auger electron spectroscopy measurements are performed to find the chemical and metallurgical stabilities of these materials in this system. The reaction temperature for Ta(x)Cu(1-x) in contact with GaAs lies between 500 and 700 C. For Au in contact with Ta(x)Cu(1-x) the reaction occurs at about 600 C. Amorphous Ta(93)Cu(7) shows different interdiffusion characteristics with surrounding elements than does Ta(80)Cu(20).

Oh, Jae E.↗
DOE OSTI2020

Materials Data on Ta(BMo)2 by Materials Project

Ta(MoB)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ta is bonded to eight equivalent Mo and four equivalent B atoms to form a mixture of distorted corner and face-sharing TaB4Mo8 cuboctahedra. All Ta–Mo bond lengths are 2.77 Å. All Ta–B bond lengths are 2.49 Å. Mo is bonded in a 10-coordinate geometry to four equivalent Ta and six equivalent B atoms. There are four shorter (2.39 Å) and two longer (2.47 Å) Mo–B bond lengths. B is bonded in a 9-coordinate geometry to two equivalent Ta, six equivalent Mo, and one B atom. The B–B bond length is 1.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta by Materials Project

Ta crystallizes in the tetragonal P4/mbm space group. The structure is one-dimensional and consists of four Ta ribbons oriented in the (0, 0, 1) direction. Ta is bonded in a linear geometry to two equivalent Ta atoms. Both Ta–Ta bond lengths are 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Polysulfide regulation by defect-modulated Ta 3 N 5- x electrocatalyst toward superior room-temperature sodium-sulfur batteries

Resolving low sulfur reaction activity and severe polysulfide dissolution remains challenging in metal-sulfur batteries. Motivated by a theoretical prediction, herein, we strategically propose nitrogen-vacancy tantalum nitride (Ta 3 N 5-x ) impregnated inside the interconnected nanopores of nitrogen-decorated carbon matrix as a new electrocatalyst for regulating sulfur redox reactions in room-temperature sodium-sulfur batteries. Through a pore-constriction mechanism, the nitrogen vacancies are controllably constructed during the nucleation of Ta 3 N 5-x . Further, the defect manipulation on the local environment enables well-regulated Ta 5d-orbital energy level, not only modulating band structure toward enhanced intrinsic conductivity of Ta-based materials, but also promoting polysulfide stabilization and achieving bifunctional catalytic capability toward completely reversible polysulfide conversion. Moreover, the interconnected continuous Ta 3 N 5-x -in-pore structure facilitates electron and sodium-ion transport and accommodates volume expansion of sulfur species while suppressing their shuttle behavior. Due to these attributes, the as-developed Ta 3 N 5-x -based electrode achieves superior rate capability of 730 mAh g -1 at 3.35 A g -1 , long-term cycling stability over 2000 cycles, and high areal capacity over 6 mAh cm -2 under high sulfur loading of 6.2mgcm -2 . This work not only presents a new sulfur electrocatalyst candidate for metal-sulfur batteries, but also sheds light on the controllable material design of defect structure in hopes of inspiring new ideas and directions for future research.

25 ENERGY STORAGE↗
DOE OSTI2024

Shock-induced twinning/detwinning and spall failure in Cu–Ta nanolaminates at atomic scales

Here, this study provides new insights into the role of interfaces on the deformation and failure mechanisms in shock-loaded Cu–Ta–Cu trilayer system. The thickness of the Ta layer, piston velocities, and shock pulse durations were varied to explore the impact of impedance mismatch and loading conditions on spallation behavior and twin formation. It was found that the interfaces play a crucial role in the dynamic response of these multilayered systems since secondary reflection waves generated at the interfaces significantly affected the peak stress and pressure profiles, influencing void nucleation and failure modes. In the trilayer systems, failure predominantly occurred at interfaces and within the Ta layer, with void nucleation sites and twinning behavior being markedly different compared to single-crystal Cu and Ta. Increasing the Ta layer thickness modified the wave interactions, leading to different failure locations. Higher piston velocities were associated with increased spall strength by enhancing wave interactions and void formation, particularly at the interfaces and within the Ta layer, under specific configurations. Additionally, shorter shock pulse durations facilitated earlier initiation of the release fan, reducing twin formation and altering the failure dynamics by accelerating twin annihilation and pressure release.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Reaching the prolate-oblate boundary at 𝑁=116 via first fragmentation of a 198 Pt beam: Sharp transition to triaxiality in 189 Ta

High-spin isomers in very-neutron-rich 𝐴≈190 Hf-Ta-W nuclei were populated via the pioneering fragmentation of a 198 Pt primary beam at the National Superconducting Cyclotron Laboratory. The nuclei were implanted in a Si detector stack surrounded by the Gamma-Ray Energy Tracking In-beam Nuclear Array (GRETINA) to detect delayed 𝛾 rays, providing first level schemes using 𝛾−𝛾 coincidence data from isomeric decays in this previously inaccessible region of the nuclear chart. Here, a sudden transition to a strong triaxial shape is observed in the very-neutron-rich 189 Ta (𝑁 = 116) nucleus from axially prolate shapes in lighter Ta isotopes, providing a critical experimental benchmark for competing theoretical predictions of nuclear-shape evolution.

150 ≤ A ≤ 189↗
DOE OSTI2024

Designing Ta C Virtual Substrates for Vertical Al x Ga 1 − x N Power Electronics Devices

Power electronics are critical for a sustainable energy future, playing a key role in electrification and integration of renewable energy sources into the grid. Advances in ultrawide band gap materials are needed to handle higher powers in smaller form factors while reducing electrical and thermal losses. High Al content Al x Ga 1 − x N is theoretically capable of meeting these demands, but its impact in power electronics has been severely restricted by a lack of substrates that can satisfy conductivity, lattice matching, and/or thermal expansion requirements. We demonstrate that electrically conductive Ta C can be used as a virtual substrate for Al x Ga 1 − x N heteroepitaxy. Scaleably sputtered Ta C grown on Al 2 O 3 , followed by high-temperature face-to-face annealing, produces a thin film Ta C template with an effective hexagonal lattice constant matched to Al 0.70 Ga 0.30 N . Annealing of the Ta C promotes recrystallization, significantly improving crystallinity and reducing crystalline defects from as-deposited columnar grains to a step-and-terrace surface morphology, enabling the subsequent growth of high-quality Al 0.70 Ga 0.30 N by molecular beam epitaxy. X-ray diffraction and scanning transmission electron microscopy confirm that the Al x Ga 1 − x N layer is heteroepitaxially aligned, strain-free, and lattice-matched, transitioning abruptly from Ta C to Al x Ga 1 − x N without intermediate phases. These results demonstrate Ta C virtual substrates as electrically conductive, lattice-matched, and thermally compatible templates for vertical Al x Ga 1 − x N devices that can meet the growing power needs of a sustainable energy future. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2020

Microstructural characterization of phase-separated co-deposited Cu–Ta immiscible alloy thin films

Elevated temperature co-sputtering of immiscible elements ends in a variety of self-organized morphologies due to phase separation. Cu–Ta is used as a model system to understand the evolution of phase-separated microstructural morphologies by co-sputtering thin films with nominal 50–50 at.% composition at four temperatures: 25, 400, 600, and 800 °C. Scanning/transmission electron microscopy of the film cross sections showed the microstructure morphology varied from nanocrystalline Cu–Ta at 25 °C to a wavy ribbon-like structure at 400 °C, to Cu-rich agglomerates surrounded by Ta-rich veins at 600 and 800 °C. In the agglomerate-vein morphology, microstructural features were present on two length scales, from a few nanometers to a few tens of nanometers, thus making the structures hierarchical. On the nanoscale, the Cu-rich agglomerates contained Ta precipitates, whereas the Ta-rich veins had embedded Cu nanocrystals. The various microstructures can be attributed to the highly disparate constituent element interdiffusion at the deposition temperatures with the Cu having orders of magnitude higher mobility than Ta at the deposition temperatures. This research of processing–microstructure relationship will be useful in guiding the design of hierarchical multiphase microstructures in binary or multicomponent thin films with tailored mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

TA-16-306: A Plastics Components Development Facility (Volumes 1 & 2)

The U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA), Los Alamos Field Office (Field Office), has prepared final documentation for the resolution of adverse effects to Building 306 in Technical Area (TA) 16 at Los Alamos National Laboratory (LANL or the Laboratory). This documentation is being submitted to the New Mexico State Historic Preservation Officer (SHPO). TA-16-306 was determined eligible for listing in the National Register of Historic Places (Register) in 1995 in the report, TA-16 Heating System Replacement (LA-CP-95-0180). TA-16- 306 was identified as an excess property to be decontaminated, decommissioned, and demolished by the LANL Footprint Reduction Program in fiscal year 2021, an adverse effect to Register eligible building 16-306 requiring mitigation. To bring a resolution to the adverse effects to Building TA-16-306, the Field Office initiated consultation with the SHPO on December 4, 2017. The New Mexico Historic Preservation Division concurred with the mitigation actions outlined in the Programmatic Agreement among the U.S. Department of Energy, National Nuclear Security Administration, Los Alamos Field Office, the New Mexico State Historic Preservation Office, and the Advisory Council on Historic Preservation Concerning Management of Historic Properties of Los Alamos National Laboratory, Los Alamos, New Mexico (PA) in correspondence dated January 30, 2018. The PA states in Appendix D.2.A that adverse effects to Register-eligible buildings and structures will be resolved according to the procedures defined in A Plan for the Management of the Cultural Heritage at Los Alamos National Laboratory, New Mexico (CRMP) (LA-UR-19-21590, formerly LA-UR-15-27624) and within the PA itself. Volume 2 contains a collection of photos of building TA-16-306 with index.

42 ENGINEERING↗