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All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Magnetic properties and structural transitions of fluorite-related rare earth osmates Ln{sub 3}OsO{sub 7} (Ln=Pr, Tb)

Ternary rare-earth osmates Ln{sub 3}OsO{sub 7} (Ln=Pr, Tb) have been prepared. They crystallize in an ortho-rhombic superstructure of cubic fluorite with space group Cmcm. Both of these compounds undergo a structural phase transition at 130 K (Ln=Pr) and 580 K (Ln=Tb). These compounds show complex magnetic behavior at low temperatures. Pr{sub 3}OsO{sub 7} exhibits magnetic transitions at 8 and 73 K, and Tb{sub 3}OsO{sub 7} magnetically orders at 8 and 60 K. The Os moments become one-dimensionally ordered, and when the temperature is furthermore decreased, it provokes the ordering in the Ln{sup 3+} sublattice that simultaneously becomes three-dimensionally ordered with the Os sublattice. - Graphical abstract: Ternary rare-earth osmates Ln{sub 3}OsO{sub 7} (Ln=Pr, Tb) have been prepared. They crystallize in an orthorhombic superstructure of cubic fluorite with space group Cmcm. Both of these compounds undergo a structural phase transition at 130 K (Ln=Pr) and 580 K (Ln=Tb). These compounds show complex magnetic behavior at low temperatures. Pr{sub 3}OsO{sub 7} exhibits magnetic transitions at 8 and 73 K, and Tb{sub 3}OsO{sub 7} magnetically orders at 8 and 60 K. Highlights: Black-Right-Pointing-Pointer Ternary rare-earth osmates Ln{sub 3}OsO{sub 7} (Ln=Pr, Tb) with an ordered defect-fluorite structure have been prepared. Black-Right-Pointing-Pointer Both of these compounds undergo a structural phase transition at 130 K (Ln=Pr) and 580 K (Ln=Tb). Black-Right-Pointing-Pointer These compounds show complex magnetic behavior at low temperatures due to magnetic ordering of Ln and Os.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Variation of a Defect Structure of Lithium Tetraborate (Li{sub 2}B{sub 4}O{sub 7}) in an External Electric Field

The variation of a defect structure of a lithium tetraborate single crystal under the influence of a high-strength external electric field applied along polar direction [001] has been studied by the X-ray diffraction (XDR) method. The conductivity kinetics has been measured; it is found to agree with changes in the diffraction peak parameters. Application of the electric field with the strength of 300–500 V/mm leads to a sharp broadening of the rocking curve and the increase in the integral intensity by several times, but the curve position and shape are only slightly changed. At higher electric fields from 500 to 1500 V/mm, the process of broadening the curve slows down; however, the shape asymmetry appears and the peak shifts to smaller angles, which is due to an increase in the lattice parameter along axis c. In this case, the changes become irreversible, since the distorted structure is partially recovered with a very low rate (for several months). Two types of the dependences of the rocking curves parameters variation under an external field are interpreted as the manifestation of two mechanisms of the ionic conduction due to mobile lithium (Li{sup +}) ions at low fields and oxygen vacancies (V{sub O}{sup 2+}) at higher fields. The charge carrier migration leads to an increase in the defect concentration and structural changes in a near-surface crystal region. The obtained results have practical importance from the point of view of the controlled change in the defect structure in the crystals with ionic conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Cyclic deformation leads to defect healing and strengthening of small-volume metal crystals

Significance Producing strong and defect-free materials is an important objective in developing many new materials. Thermal treatments aimed at defect elimination often lead to undesirable levels of strength and other properties. Although monotonic loading can reduce or even eliminate dislocations in submicroscale single crystals, such “mechanical healing” causes severe plastic deformation and significant shape changes. Inspired by observing an easier pullout of a partly buried object after shaking it first, we demonstrate that “cyclic healing” of the small-volume single crystals can indeed be achieved through repeated low-amplitude straining. The cyclic healing method points to versatile avenues for tailoring the defect structure and strengthening of nanoscale metal crystals without the need for thermal annealing or severe plastic deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Codimension-2 defects and higher symmetries in (3+1)D topological phases

(3+1)D topological phases of matter can host a broad class of non-trivial topological defects of codimension-1, 2, and 3, of which the well-known point charges and flux loops are special cases. The complete algebraic structure of these defects defines a higher category, and can be viewed as an emergent higher symmetry. This plays a crucial role both in the classification of phases of matter and the possible fault-tolerant logical operations in topological quantum error-correcting codes. In this paper, we study several examples of such higher codimension defects from distinct perspectives. We mainly study a class of invertible codimension-2 topological defects, which we refer to as twist strings. We provide a number of general constructions for twist strings, in terms of gauging lower dimensional invertible phases, layer constructions, and condensation defects. We study some special examples in the context of \mathbb{Z}_2 ℤ 2 gauge theory with fermionic charges, in \mathbb{Z}_2 \times \mathbb{Z}_2 ℤ 2 × ℤ 2 gauge theory with bosonic charges, and also in non-Abelian discrete gauge theories based on dihedral ( D_n D n ) and alternating ( A_6 A 6 ) groups. The intersection between twist strings and Abelian flux loops sources Abelian point charges, which defines an H^4 H 4 cohomology class that characterizes part of an underlying 3-group symmetry of the topological order. The equations involving background gauge fields for the 3-group symmetry have been explicitly written down for various cases. We also study examples of twist strings interacting with non-Abelian flux loops (defining part of a non-invertible higher symmetry), examples of non-invertible codimension-2 defects, and examples of the interplay of codimension-2 defects with codimension-1 defects. We also find an example of geometric, not fully topological, twist strings in (3+1)D A_6 A 6 gauge theory.

Barkeshli, Maissam↗
DOE OSTI2025

Algorithms for coordinate reconstruction in position-sensitive virtual Frisch-grid detectors

Arrays of position-sensitive virtual Frisch-grid (VFG) CdZnTe (CZT) detectors provide a cost-effective solution for integrating large-area arrays for gamma-ray imaging and spectroscopy. These detectors employ high-aspect ratio CZT crystals (bars) with thicknesses up to 50 mm and cross-sections of up to 10 × 10 mm 2 . Despite the long drift distances of charge carriers in such crystals, the detectors have demonstrated excellent performance, achieving energy resolutions better than 1 % full width at half maximum (FWHM) at 662 keV and 3D position resolutions finer than 1 mm. The high spatial resolution is a critical feature of these detectors, as it enables correction of response non-uniformities caused by crystal defects, which remain present even in the highest-quality CZT material. Dislocations and dislocation walls are the primary defects responsible for variations in charge carrier losses as they drift from the interaction points toward the charge-collecting electrodes. The mechanism by which these defects affect carrier transport is generally well understood. Dislocations and sub-grain boundaries act as sinks for carrier-trapping centers, primarily impurities and secondary phases such as tellurium inclusions and precipitates. Here, these regions exhibit significantly higher carrier-trapping rates, leading to variations in the μτ-products. Because the locations of these micron-sized regions are fixed within the detector volume, fluctuations in the total collected charge arise from the random distribution of interaction sites. This results in non-uniform detector responses and degradation of energy resolution. However, by measuring the interaction-site locations with sufficient precision, charge-loss variations can be accurately corrected, allowing recovery of nearly intrinsic energy resolution.

47 OTHER INSTRUMENTATION↗
DOE OSTI2014

A full-sky, high-resolution atlas of galactic 12 μm dust emission with WISE

We describe our custom processing of the entire Wide-field Infrared Survey Explorer (WISE) 12 μm imaging data set, and present a high-resolution, full-sky map of diffuse Galactic dust emission that is free of compact sources and other contaminating artifacts. The principal distinctions between our resulting co-added images and the WISE Atlas stacks are our removal of compact sources, including their associated electronic and optical artifacts, and our preservation of spatial modes larger than 1.°5. We provide access to the resulting full-sky map via a set of 430 12.°5 × 12.°5 mosaics. These stacks have been smoothed to 15'' resolution and are accompanied by corresponding coverage maps, artifact images, and bit-masks for point sources, resolved compact sources, and other defects. When combined appropriately with other mid-infrared and far-infrared data sets, we expect our WISE 12 μm co-adds to form the basis for a full-sky dust extinction map with angular resolution several times better than Schlegel et al.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Construction of two-dimensional topological field theories with non-invertible symmetries

We construct the defining data of two-dimensional topological field theories (TFTs) enriched by non-invertible symmetries/topological defect lines. Simple formulae for the three-point functions and the lasso two-point functions are derived, and crossing symmetry is proven. The key ingredients are open-to-closed maps and a boundary crossing relation, by which we show that a diagonal basis exists in the defect Hilbert spaces. We then introduce regular TFTs, provide their explicit constructions for the Fibonacci, Ising and Haagerup $\mathscr{H}$ 3 fusion categories, and match our formulae with previous bootstrap results. We end by explaining how non-regular TFTs are obtained from regular TFTs via generalized gauging.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Defective Carbon-Based Materials for the Electrochemical Synthesis of Hydrogen Peroxide

Hydrogen peroxide (H 2 O 2 ), an important industrial chemical, is currently produced through an energy-intensive anthraquinone process that is limited to large-scale facilities. Small-scale decentralized electrochemical production of H 2 O 2 via a two-electron oxygen reduction reaction (ORR) offers unique opportunities for sanitization applications and the purification of drinking water. The development of inexpensive, efficient, and selective catalysts for this reaction remains a challenge. Here in this paper, we examine two different porous carbon-based electrocatalysts and show that they exhibit high selectivity for H 2 O 2 under alkaline conditions. By rationally varying synthetic methods, we explore the effect of pore size on electrocatalytic performance. Furthermore, by means of density functional calculations, we point out the critical role of carbon defects. Our theory results show that the majority of defects in graphene are naturally selective for the two-electron reduction of O 2 to H 2 O 2 , and we identify the types of defects with high activity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Decoding defect statistics from diffractograms via machine learning

Abstract Diffraction techniques can powerfully and nondestructively probe materials while maintaining high resolution in both space and time. Unfortunately, these characterizations have been limited and sometimes even erroneous due to the difficulty of decoding the desired material information from features of the diffractograms. Currently, these features are identified non-comprehensively via human intuition, so the resulting models can only predict a subset of the available structural information. In the present work we show (i) how to compute machine-identified features that fully summarize a diffractogram and (ii) how to employ machine learning to reliably connect these features to an expanded set of structural statistics. To exemplify this framework, we assessed virtual electron diffractograms generated from atomistic simulations of irradiated copper. When based on machine-identified features rather than human-identified features, our machine-learning model not only predicted one-point statistics (i.e. density) but also a two-point statistic (i.e. spatial distribution) of the defect population. Hence, this work demonstrates that machine-learning models that input machine-identified features significantly advance the state of the art for accurately and robustly decoding diffractograms.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The defect chemistry of nitrogen in oxides: A review of experimental and theoretical studies

Incorporation of nitrogen into oxides has in recent years received increased attention as a variable for tuning their functional properties. A vast number of reports have been devoted to improving the photocatalytic properties of TiO{sub 2}, p-type charge carrier concentration in ZnO and the ionic transport properties of ZrO{sub 2} by nitrogen doping. In comparison, the fundamentals of the nitrogen related defect chemistry for a wider range of oxides have been less focused upon. In the present contribution, we review experimental and computational investigations of the nitrogen related defect chemistry of insulating and semiconducting oxides. The interaction between nitrogen and protons is important and emphasized. Specifically, the stability of nitrogen defects such as N{sub O}{sup /}, NH{sub O}{sup Multiplication-Sign} and (NH{sub 2}){sub O}{sup Bullet} is evaluated under various conditions and their atomistic and electronic structure is presented. A final discussion is devoted to the role of nitrogen with respect to transport properties and photocatalytic activity of oxides. - Graphical abstract: Experimental and theoretical investigations of the nitrogen related defect chemistry of a range of wide band gap oxides is reviewed. The interaction between nitrogen dopants and protons is emphasized and described through the atomistic and electronic structure as well as defect chemical processes involving NH and NH{sub 2} defects. Consequently, the physical properties of oxides containing such species are discussed with respect to e.g., diffusion and photocatalytic properties. Highlights: Black-Right-Pointing-Pointer Experimental and theoretical investigations of the nitrogen and hydrogen related defect chemistry of wide band gap oxides is reviewed. Black-Right-Pointing-Pointer The interaction between nitrogen dopants and protons is important and emphasized. Black-Right-Pointing-Pointer Diffusion and photocatalytic properties of N-doped oxides are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Structure constants of defect changing operators on the 1/2 BPS Wilson loop

We study three-point functions of operators on the 1/2 BPS Wilson loop in planar N = 4 super Yang-Mills theory. The operators we consider are 'defect changing operators', which change the scalar coupled to the Wilson loop. We first perform the computation at two loops in general set-ups, and then study a special scaling limit called the ladders limit, in which the spectrum is known to be described by a quantum mechanics with the SL(2,R) symmetry. In this limit, we resume the Feynman diagrams using the Schwinger-Dyson equation and determine the structure constants at all order in the rescaled coupling constant. Besides providing an interesting solvable example of defect conformal field theories, our result provides invaluable data for the integrability-based approach to the structure constants.

1/N Expansion↗
DOE OSTI2024

Microscopic examination of rf-cavity-quality niobium films through local nonlinear microwave response

The performance of superconducting radio-frequency (SRF) cavities is sometimes limited by local defects. To investigate the rf properties of these local defects, especially those that nucleate rf magnetic vortices, a near-field magnetic microwave microscope is employed. Local third-harmonic response ( P 3 f ) and its temperature dependence and rf power dependence are measured for one Nb / Cu film grown by direct current magnetron sputtering (DCMS) and six Nb / Cu films grown by high-power impulse magnetron sputtering (HiPIMS) with systematic variation of deposition conditions. Five out of the six HiPIMS Nb / Cu films show a strong third-harmonic response that is likely coming from rf vortex nucleation due to a low- T c surface defect with a transition temperature between 6.3 and 6.8 K, suggesting that this defect is a generic feature of air-exposed HiPIMS Nb / Cu films. A phenomenological model of surface-defect grain boundaries hosting a low- T c impurity phase is introduced and studied with time-dependent Ginzburg-Landau (TDGL) simulations of probe-sample interaction to better understand the measured third-harmonic response. The simulation results show that the third-harmonic response of rf vortex nucleation caused by surface defects exhibits the same general features as the data, including peaks in third-harmonic response with temperature, and their shift and broadening with higher microwave amplitude. We find that the parameters of the phenomenological model (the density of surface defects that nucleate rf vortices and the depth an rf vortex travels through these surface defects) vary systematically with film deposition conditions. From the point of view of these two properties, the Nb / Cu film that is most effective at reducing the nucleation of rf vortices associated with surface defects can be identified. Published by the American Physical Society 2024

Wang, Chung-Yang (ORCID:0000000184299633)↗
DOE OSTI2015

Deep traps and photo-electric properties of p-Si/MgO/n-Zn{sub 1−x}Mg{sub x}O heterojunction

In the paper, the photoluminescence (PL) measurements, current–voltage–temperature (I-V-T) measurements, space charge techniques (C-V and deep level transient spectroscopy (DLTS)), and photocurrent spectral characteristics have been applied to investigate defects in p-Si/MgO/ n-Zn{sub 1−x}Mg{sub x}O heterojunction (HJ). The HJ structure was grown on p-type Si (111) substrate with resistivity equal to 0.1 Ω cm by the plasma-assisted molecular beam epitaxy technique. A radio-frequency cell was used for the generation of oxygen plasma. PL spectrum let us determine the Mg content ∼10%. Besides the excitonic Zn{sub 0.9}Mg{sub 0.1}O line, the PL spectrum also contains green and yellow emission bands indicating the presence of defect states in the investigated structures. I-V measurements reveal the rectifying properties of the HJ and the current thermally activated with a trap with the activation energy equal to 0.42 eV. DLTS studies yield the majority trap of the activation energy 0.42 eV, confirming the result obtained from the I-V measurements. It was found that the defects related to this trap have a point like behaviour. A spectral characteristic of the photocurrent shows that the p-Si/MgO/n-Zn{sub 1−x}Mg{sub x}O HJ may be applied as a photodiode operating within the wavelength range of 300 nm-1100 nm. The dark current transport and photocurrent spectrum were explained using the Anderson model of a HJ.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Pseudo-equilibrium theory for extrinsic doping control of the topological semimetal Cd 3 As 2

The standard approach for predicting defect equilibria from first principles assumes that the solid-state system is initially in a thermodynamic equilibrium with the external atomic reservoirs. This “growth step” is then often followed by a temperature quench in a “pseudo-equilibrium” in which some or all defect concentrations are frozen in until only the Fermi level E F remains to be equilibrated. However, this protocol does not account for the possibility of site exchanges which can create important defect redistributions as long as short-range defect migration is kinetically permissible. To model this redistribution, we developed an approach to solve for the non-equilibrium chemical potentials as a function of temperature while maintaining the overall defect stoichiometry. We then apply this approach to the Dirac semimetal Cd 3 As 2 to model extrinsic doping with group 1/11 and 14 elements. Undoped Cd 3 As 2 exhibits an undesirable mismatch between E F and the Dirac point. This unintentional electron doping originates from intrinsic defects and is difficult to overcome through adjustment of synthesis conditions alone. Employing our pseudo-equilibrium modeling, we identify extrinsic doping strategies for realizing doping-balanced Cd 3 As 2 at the relatively low temperatures accessible in thin-film growth of this material.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Stress studies in EFG

Electrical characterization of defects induced in FZ and CZ silicon stress in four-point bending above 1200 C was started. Techniques to study electrical activity that will permit correlation of defect activity with diffusion length and with room and low temperature EBIC are being developed. Preliminary characterization of defects in ribbon grown at very low speeds of less than 1 cm/min shows that the dislocation density is very low over significant regions of cross section, while regions of high dislocation density (approx. 5 x 10(6)/cm(2)) occur in bands in a number of places. Addition measurements of stress distributions in EFG material were obtained at the University of Illinois using shadow-Moire interferometry.

Source record↗
DOE OSTI2016

Spin liquid state in the 3D frustrated antiferromagnet PbCuTe 2 O 6 : NMR and muon spin relaxation studies

In this study, PbCuTe 2 O 6 is a rare example of a spin liquid candidate featuring a three-dimensional magnetic lattice. Strong geometric frustration arises from the dominant antiferromagnetic interaction that generates a hyperkagome network of Cu 2+ ions although additional interactions enhance the magnetic lattice connectivity. Through a combination of magnetization measurements and local probe investigations by NMR and muon spin relaxation down to 20 mK, we provide robust evidence for the absence of magnetic freezing in the ground state. The local spin susceptibility probed by the NMR shift hardly deviates from the macroscopic one down to 1 K pointing to a homogeneous magnetic system with a low defect concentration. The saturation of the NMR shift and the sublinear power law temperature (T) evolution of the 1/T 1 NMR relaxation rate at low T point to a nonsinglet ground state favoring a gapless fermionic description of the magnetic excitations. Below 1 K a pronounced slowing down of the spin dynamics is witnessed, which may signal a reconstruction of spinon Fermi surface. Nonetheless, the compound remains in a fluctuating spin liquid state down to the lowest temperature of the present investigation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

Testing for the Gaussian nature of cosmological density perturbations through the three-point temperature correlation function

One of the crucial aspects of density perturbations that are produced by the standard inflation scenario is that they are Gaussian where seeds produced by topological defects tend to be non-Gaussian. The three-point correlation function of the temperature anisotropy of the cosmic microwave background radiation (CBR) provides a sensitive test of this aspect of the primordial density field. In this paper, this function is calculated in the general context of various allowed non-Gaussian models. It is shown that the Cosmic Background Explorer and the forthcoming South Pole and balloon CBR anisotropy data may be able to provide a crucial test of the Gaussian nature of the perturbations.

Luo, Xiaochun↗
DOE OSTI2014

Modelling of the effect of process parameters on tensile strength of friction stir welded aluminium alloy joints

Friction stir welding (FSW) process is a promising solid-state joining process with the potential to join low-melting point material, particularly, aluminium alloy. The most attractive reason for joining aluminium alloy with this process is the avoidance of the solidification defects formed by conventional fusion welding processes. In this article, an attempt has been made to develop an empirical relationship between FSW variables and tensile strength. Central composite rotatable design was used by considering four factor and five levels, which enables to quantify the direct and interactive effect of four numeric factors, that is, tool rotational speed, welding speed, axial force, and tapered pin diameter on the tensile strength. The developed relationship is useful for prediction of tensile strength in friction stir welded AA6082 aluminium alloy joints at 95% confidence level. It will also be helpful for selection of process variable to obtain desired strength of the joint. Furthermore, the optimized capabilities in design-expert software were used to numerically optimize the input parameters. At the optimal parameters, three experiments were conducted to compare the predicted value of tensile strength with the experimental value.

36 MATERIALS SCIENCE↗