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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi is Tetraauricupride structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent Ni atoms to form distorted TiTi4Ni8 cuboctahedra that share corners with twelve equivalent TiTi4Ni8 cuboctahedra, edges with eight equivalent TiTi4Ni8 cuboctahedra, edges with sixteen equivalent NiTi8Ni4 cuboctahedra, faces with eight equivalent NiTi8Ni4 cuboctahedra, and faces with ten equivalent TiTi4Ni8 cuboctahedra. All Ti–Ti bond lengths are 2.71 Å. There are a spread of Ti–Ni bond distances ranging from 2.59–2.71 Å. Ni is bonded to eight equivalent Ti and four equivalent Ni atoms to form distorted NiTi8Ni4 cuboctahedra that share corners with twelve equivalent NiTi8Ni4 cuboctahedra, edges with eight equivalent NiTi8Ni4 cuboctahedra, edges with sixteen equivalent TiTi4Ni8 cuboctahedra, faces with eight equivalent TiTi4Ni8 cuboctahedra, and faces with ten equivalent NiTi8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi is alpha iridium vanadium-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.65 Å. In the fourth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. In the sixth Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the seventh Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the eighth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the ninth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. Ni is bonded in a 8-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ni atoms to form a mixture of distorted edge and corner-sharing TiNi8 hexagonal bipyramids. There are a spread of Ti–Ni bond distances ranging from 2.33–2.62 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to three equivalent Ti and five Ni atoms. All Ti–Ti bond lengths are 2.60 Å. There are a spread of Ti–Ni bond distances ranging from 2.35–2.62 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ti atoms to form a mixture of edge and corner-sharing NiTi8 hexagonal bipyramids. In the second Ni site, Ni is bonded in a 8-coordinate geometry to five Ti and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.54–2.59 Å. Ni is bonded in a 7-coordinate geometry to seven equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi(PO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi(PO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2022

The tiny (g-2) muon wobble from small-μ supersymmetry

A new measurement of the muon anomalous magnetic moment has been recently reported by the Fermilab Muon g-2 collaboration and shows a 4.2σ departure from the most precise and reliable calculation of this quantity in the Standard Model. Assuming that this discrepancy is due to new physics, we consider its relation with other potential anomalies, especially in the muon sector, as well as clues from the early universe. Here, we comment on new physics solutions discussed extensively in the literature in the past decades, to finally concentrate on a simple supersymmetric model that also provides a dark matter explanation. We show results for an interesting region of supersymmetric parameter space that can be probed at the high luminosity LHC and future colliders, while leading to values of (g μ – 2) consistent with the Fermilab and Brookhaven (g μ – 2) measurements. Such a parameter region can simultaneously realize a Bino-like dark matter candidate compatible with direct detection constraints for small to moderate values of the Higgsino mass parameter |μ|.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Bacterial microcompartments: tiny organelles with big potential

Organization of metabolic processes within the space of a cell is critical for the survival of many organisms. In bacteria, spatial organization is achieved via proteinaceous organelles called bacterial microcompartments, which encapsulate pathway enzymes, substrates, and co-factors to drive the safe and efficient metabolism of niche carbon sources. Microcompartments are self-assembled from shell proteins that encapsulate a core comprising various enzymes. Here, this review discusses how recent advances in understanding microcompartment structure and assembly have informed engineering efforts to repurpose compartments and compartment-based structures for non-native functions. These advances, both in understanding of the native structure and function of compartments, as well as in the engineering of new functions, will pave the way for the use of these structures in bacterial cell factories.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Optical detection of alcohols with a Cu($\tiny{I}$)HETPHEN complex by reversible aldehyde to hemiacetal conversion

A heteroleptic copper(I) bis(phenanthroline) complex with aldehyde groups at the 4,7 positions of the phenanthroline ligand was synthesized. Here, the complex is responsive to alcohol, resulting in a distinct colour change caused by the facile reaction of the aldehyde group with alcohol, forming a hemiacetal product. The aldehyde species can be regenerated after heating the intermediate at 80 °C for 10 minutes, demonstrating the reusability of the complex for alcohol detection. This work presents a new strategy for applying transition metal complexes in small molecule sensing by installing functional groups in the secondary coordination sphere which reversibly react with analytes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structural chemistry of penta- and hexanitrato thorium($\tiny{IV}$) complexes isolated using N–H donors

In this study, a series of fifteen tetravalent thorium phases were prepared. The compounds were isolated from acidic aqueous nitrate solutions using protonated nitrogen heterocycles of varying hydrogen-bond donation strength. Structural analysis via single crystal X-ray diffraction showed that the structures are built from pentanitrato, [Th(NO 3 ) 5 (H 2 O) 2 ] 1- , and hexanitrato, [Th(NO 3 ) 6 ] 2- , molecular units, with the latter being far more prevalent in the solid state. The vibrational properties of the compounds were examined using Raman and IR spectroscopy; the spectra are dominated by stretches characteristic of nitrate and the organic ions. The relative energetics of nitrate complexation was examined using electronic structure theory. These results confirmed that there are clear thermodynamic sinks for the penta- and hexanitrato structural units that were observed experimentally. Additionally, electrostatic surface potentials (ESPs) were calculated in an effort to better understand the counterion stabilization of the complexes. The ESP surfaces showed that the position of the water and nitrate molecules and the coordination geometry of the metal complex had a clear effect on the polarizability of the two structural motifs. Despite limited speciation of the Th–nitrate structural units, the compounds exhibit rich supramolecular chemistry resulting from hydrogen bonding of the Th complexes with the organic N–H donors and π–π stacking interactions from the protonated N-heterocycles.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The transformation of lepidocrocite (γ-FeOOH) with Fe($\tiny{II}$) (aq) in slightly acidic media: intermediate pathways and biomimetic behavior

Lepidocrocite (LP) is commonly found in natural or anthropogenic environments and oxidized alloy steel waste storage containers. Despite its importance, the end products formed and its mineral transformation pathways, including intermediate steps and underlying mechanisms under Fe(II) (aq) catalysis still need to be clarified due to decades of dispersed research. Here, in this work, we investigated LP's catalytic transformation with 10 mM and 0.2 mM Fe(II) (aq) at their natural solution pH's via bulk (X-ray Diffraction/XRD, Raman and Attenuated Total Reflectance Fourier Transform Infrared/ATR-FTIR) and micro/nano-scale (semi in situ Transmission Electron Microscopy/TEM) analysis. In general, we observed that goethite (GT) and LP were the main end products. However, a series of two major distinct intermediate events that were initiated by a dissolution type of reaction along with an “induction period” (lack of dissolution) on LP occurred. Fascinatingly, two of the intermediate steps along its mineral transformation presented novel types of non-classical mechanisms of crystallization via some type of guided oriented particle attachment. Furthermore, one of these intermediate steps is biomimetic in appearance, similar to what is observed during bacterial particle attachment. However, it uses inorganic nano-wire antennas that have a sensory-like function as observed with bacterial fimbriae and/or flagellum through an electron transparent film (similar to a bio-film matrix). Finally, this work leads us to comprehend the evolution of some well documented crystal morphologies for GT commonly observed in natural and anthropogenic settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Tiny Bubbles: Combined HR(S)TEM and 4D-STEM Analysis of Sub-Nanometer He Bubbles in Au

Irradiation produces a distribution of defect sizes in materials, with the smallest defects often below one nanometer in size and approaching the scale of a single unit cell in metals. While high-resolution scanning transmission electron microscopy (STEM)-based imaging can directly image structures at this level, techniques such as four-dimensional STEM (4D-STEM) enable characterization of materials across large fields of view, capturing a more representative volume that can be valuable for quantifying defects, their distributions, and the associated strain fields. Here we present a combined HRSTEM and 4D-STEM approach to study the model system of He bubble implantation in an Au thin film. The present work is of general interest for the study of materials in extreme environments, as it demonstrates an effective way to characterize even the tiniest sub-nanometer sized He bubbles in addition to larger irradiation defects.

atomic-resolution STEM↗
DOE OSTI2021

The Tiny Heater: Creating Heat with Hybrid Nano-Antennas [LDRD HQ Highlights Article]

SRNL scientists demonstrate that an electromagnetic field, either as a light or magnetic field, is selectively coupled to shape-selective hybrid nano-antennas for efficient thermal processes. Localized heating occurs extremely fast, reducing the ‘wasted' thermal load on the environment. Being non-contact, efficient, and highly selective, the required input energy is greatly diminished. By strategically placing nano-antennas at desired locations, heat can be controlled at the nano-level. The location for nano-antennas, and the subsequent energy deposition, may be fine-tuned through specific chemical, steric, or magnetic interactions. The nano-antennas, composed of combinations of plasmonic, magnetic, and hydride components, are used for controlled release of hydrogen isotopes, chemotherapy drugs, environmental contaminants, enhanced catalytic processes, (bio)imaging and therapeutics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗