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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Study of the Al-T-Si (T = Fe, Co, Ni) alloys in the solid, liquid and as-quenched states

Highlights: • Analysis of the formation and evolution of crystalline phases during heat-treatment of as-quenched alloys using in-situ high-temperature XRD. • XRD study and MD simulations of SRO in liquid and amorphous Al-T-Si (T = Fe, Co, Ni) alloys. • Similarity between the CSRO in amorphous Al{sub 65}T{sub 15}Si{sub 20} (T = Fe, Ni) alloys and crystalline Al{sub 9}Fe{sub 2}Si{sub 2} and Al{sub 3}Ni phases. - Abstract: Local atomic structure of liquid and amorphous Al{sub 80 − x}T{sub x}Si{sub 20} (where T = Fe, Co, Ni and x = 10, 15) alloys has been studied by X-ray diffraction (XRD) and molecular dynamics simulations. Chemical short-range order in the liquid and amorphous alloys has been found to be similar to that in the corresponding crystalline counterparts. Formation and evolution of crystalline phases during heat-treatment of the as-quenched ternary alloys up to liquid state were shown using in-situ XRD. Analysis of the morphology of the as-quenched and annealed Al-T-Si ribbons has been performed by transmission electron microscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Synthesis of crystalline carbon nanofern-like structure by dc-PECVD and study of its electrical and field emission properties

Graphical abstract: Display Omitted Highlights: ► Branched, carbon nanofern like structure have been synthesized on glass substrate via PECVD. ► Ni catalyst played important role in growing such structure. ► The as prepared sample shows good field emission property with turn on field as low as 4.8 V/mm. ► Temperature dependent conductivity of the sample showed non-linearity. -- Abstract: Carbon nanofern-like structure was synthesized by direct current plasma enhanced chemical vapor deposition at 400 °C using acetylene as carbon precursor and nickel particle as seed. High resolution transmission electron microscopy (HRTEM) study confirmed the fern-like structure of the as-synthesized sample. It was seen that when nickel was not used a cluster deposition took place without forming any structure. Atomic force microscopy study showed the surface topology of the as-prepared samples. X-ray photoelectron spectroscopy as well as HRTEM studies confirmed the presence of nickel in the carbon matrix. Current (I)–voltage (V) characteristics have been taken for three different temperatures. A non-linear I–V characteristic was obtained for the fern like sample. Field emission study showed that carbon nanofern showed efficient field emission with a turn-on field as low as 4.8 V/μm. Also, the field emission has been studied for different inter-electrode distances.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tribology of two-dimensional materials: From mechanisms to modulating strategies

Two-dimensional (2D) materials are crystalline materials made of a single or a few layers of atoms. They have been an active research subject in recent years because of their unique physical and chemical properties. In particular, 2D materials such as graphene, hexagonal BN, and MoS 2 exhibit some of the lowest friction coefficients and wear rates, making them attractive for enhancing the efficiency, durability, and environmental compatibility of future mechanical systems. This review will focus on recent advances in the tribology of 2D materials. Starting from general physical characteristics, the essential friction and wear behavior of 2D materials together with the associated mechanisms are reviewed for both interlayer and surface sliding. Influences of the atomic structures of the slip interfaces and environmental factors are discussed, with special attention given to various strategies for achieving friction modulation and superlubricity. Finally, the emerging engineering applications of 2D materials, as well as future prospects, are summarized.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Grain boundary relaxation in doped nano-grained aluminum

Here, simulation studies are done to understand the role of dopants that segregate preferentially to grain boundaries on the stability of nanocrystalline aluminum. A dopant design framework based on thermodynamic principles, is used to identify the specific dopant type with the highest potential to segregate to grain boundaries in nanocrystalline aluminum. Various elements are evaluated as potential dopants and magnesium is identified to have the highest tendency to segregate to grain boundaries and release the excess free energyleading to the relaxation of the grain boundaries. A systematic combination of atomic structure analysis is then done to correlate grain boundary relaxation and the mechanical response of the magnesium-doped nanocrystalline aluminum at ambient temperature. The atomistic simulations reveal that the preferential partitioning of magnesium dopants to the grain boundaries reduces the excess volume within this region which stabilizes the nanostructure. At low contents, the magnesium dopants are observed initially partition to the grain boundaries, but once saturation of the grain boundaries is reached, excess dopants are accommodated in the crystalline interiors. It is found that the addition of the magnesium dopants even in the dilute limit, enhances the strength of the nanocrystalline aluminum. The formation of large, disordered GBs in doped nanocrystalline aluminum under tensile load allowed it to accommodate the deformation and prohibit crack growth.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Defect physics in 2D monolayer I-VII semiconductor AgI

As a brand new two-dimensional (2D) material with promising electronic properties, monolayer I-VII silver iodide (AgI) has the potential for future 2D electronic devices. To advance the development of such devices, the exploration of n-type and p-type conductivities of AgI is indispensable. With first-principles calculations, we systematically investigate the properties of intrinsic defects and extrinsic dopants in monolayer AgI, including atomic structural pictures, formation energies, and ionization energies to offer carriers. Considering the divergence in energies of charged defects in 2D materials when the traditional jellium scheme is used, we adopt an extrapolation approach to overcome the problem. The Ag vacancy (VAg) and Be substitution on Ag site (BeAg) are found to be the most promising p-type and n-type doping candidates, respectively. They could provide bound carriers for transport through the defect-bound band edge states, although the ionization energies are still larger than thermal energy at room temperature. Furthermore, negative-U behaviors are demonstrated in I vacancy (VI), Zn substitution on Ag site (ZnAg), and Cd substitution on Ag site (CdAg). The present work, for the first time, offers a detailed study of the defect physics in 2D I-VII monolayer semiconductor, laying the foundation for subsequent physics and device explorations based on these brand new 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Thermal conductivity modeling of hybrid organic-inorganic crystals and superlattices

Hybrid organic-inorganic materials have attracted intensive research interests due to the superb physical properties that take advantage of both organic and inorganic components and their promising applications in functional devices such as light emitting diodes, solar cells, and flexible thermoelectrics. Understanding thermal transport in hybrid materials is of importance for both the reliability and the performance of the hybrid material-based systems. The organic-inorganic hybrid materials can be classified as nanocomposites, superlattices and crystals depending on the strength of organic-inorganic bonding and the feature size of organic and inorganic components. Previous research on thermal transport mainly focus on hybrid nanocomposites where phonon-interface scattering dominates the thermal transport process. However, in hybrid superlattices and crystals, organic and inorganic components are blended at the atomic scale by chemical bonds without a clear interface, and the phonon transport physics is not well understood. This article reviews the recent progress in ab-initio modeling on phonon transport in hybrid crystals and superlattices. The predicted thermal conductivity of II–VI based organic-inorganic semiconductors, organometal perovskites and organic-intercalated TiS2 superlattices are reviewed and compared with experimental data when available. This review provides guidance for modeling thermal conductivity of materials with complex atomic structures from the first principles, which could be a good tutorial for both graduate students and experienced researchers who are interested in thermal energy transport in emerging hybrid materials.

Chemistry↗
DOE OSTI2019

NASICON-type Na 3 Fe 2 (PO 4 ) 3 as a low-cost and high-rate anode material for aqueous sodium-ion batteries

Aqueous sodium-ion batteries are attractive battery alternatives for stationary energy storage due to their inherently low cost and high safety. The development of advanced electrode materials with excellent performance and low cost is crucial for the success of aqueous Na-ion batteries. Albeit the high capacity and stable cycling of the leading anode of NaTi 2 (PO 4 ) 3 , the high price of titanium element and the low Na-insertion potential close to the hydrogen evolution reaction may plague its application. Here we introduced a NASICON-type Na 3 Fe 2 (PO 4 ) 3 as a promising anode alternative for aqueous Na-ion batteries. Synchrotron X-ray diffraction and spectroscopy confirm its phase and atomic structure. Electrochemical characterization and X-ray photoelectron spectroscopy reveal the reversible Na+ insertion in Na 3 Fe 2 (PO 4 ) 3 due to the Fe 3+ /Fe 2+ redox couple, which renders a specific capacity of ~60 mAh g -1 and excellent cycling of 1000 cycles at 10C rate. A Super high rate of 100C was also achieved for this anode with a capacity retention of 61% after 1000 cycles. In addition, the Na 3 Fe 2 (PO 4 ) 3 anode is paired with a Prussian white analogue of Na 2 Mn[Fe(CN) 6 ] into a full cell, exhibiting promising cell performance and material sustainability. Furthermore, our work underlines the importance of fabricating aqueous batteries on the basis of the Earth-abundant, cost-effective, and non-toxic elements.

25 ENERGY STORAGE↗
DOE OSTI2023

Investigating radioactive negative ion production via double electron capture

The relative cross sections for radioactive negative ion production via double electron capture have been measured for collisions between a 40 keV projectile beam of uranium-238 and potassium vapor. This was performed at the collinear resonance ionization spectroscopy (CRIS) experiment at CERN-ISOLDE and is a step towards measuring the electron affinities (EAs) of elements that cannot be efficiently produced in negative ion sources at radioactive ion beam (RIB) facilities. This includes short-lived radioactive isotopes that have low production quantities and heavy and superheavy elements that systematically have smaller EAs than work functions of available ion source materials. Negative ions are particularly sensitive to electron–electron correlation effects, which make such studies ideal for benchmarking atomic structure models that go beyond the independent particle model. While the EAs of most light elements have been measured, experimental investigations on heavier elements, namely the actinides, remain scarce due to their radioactive nature and production difficulty. By developing negative ion production by charge exchange, we aim to make these studies feasible at RIB facilities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

Cu isotope fractionation during bornite dissolution: An in situ X-ray diffraction analysis

Low-temperature ore deposits exhibit a large variation in {delta}{sup 65}Cu ({approx}12{per_thousand}), and this range has been attributed, in part, to isotope fractionation during weathering reactions of primary minerals such as chalcocite and chalcopyrite. Here, we examine the fractionation of Cu isotopes during dissolution of another important Cu ore mineral, bornite, using a novel approach that combines time-resolved X-ray diffraction (XRD) and isotope analysis of reaction products. During the initial stages of bornite oxidative dissolution by ferric sulfate (< 5 mol% of total Cu leached), dissolved Cu was enriched in isotopically heavy Cu ({sup 65}Cu) relative to the solid, with an average apparent isotope fractionation ({Delta}{sub aq - min} = {delta}{sup 65}Cu{sub aq} - {delta}{sup 65}Cu{sub min}{sup 0}) of 2.20 {+-} 0.25{per_thousand}. When > 20 mol% Cu was leached from the solid, the difference between the Cu isotope composition of the aqueous and mineral phases approached zero, with {Delta}{sub aq - min}{sup 0} values ranging from - 0.21 {+-} 0.61{per_thousand} to 0.92 {+-} 0.25{per_thousand}. XRD analysis allowed us to correlate changes in the atomic structure of bornite with the apparent isotope fractionation as the dissolution reaction progressed. These data revealed that the greatest degree of apparent fractionation is accompanied by a steep contraction in the unit-cell volume, which we identified as a transition from stoichiometric to non-stoichiometric bornite. We propose that the initially high {Delta}{sub aq - min} values result from isotopically heavy Cu ({sup 65}Cu) concentrating within Cu{sup 2+} during dissolution. The decrease in the apparent isotope fractionation as the reaction progresses occurs from the distillation of isotopically heavy Cu ({sup 65}Cu) during dissolution or kinetic isotope effects associated with the depletion of Cu from the surfaces of bornite particles.

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

SNAPRed: Reduction of multidimensional neutron time-of-flight diffraction data

SNAP is a neutron time-of-flight diffractometer at the Spallation Neutron Source operated by Oak Ridge National Laboratory. It generates large arrays of neutron detection events that encode the crystalline atomic structure of materials under study. SNAPRed is an application that makes these datasets accessible to end users by orchestrating the process of data reduction while automatically managing the variable neutron instrumentation configuration. It supports arbitrary grouping and masking of individual detector pixels and includes custom-developed data compression approaches to accommodate the large volumes of data generated by the SNAP instrument.

Diffraction↗
DOE OSTI2019

Segmentation and Comparative Modeling in an 8.6-Å Cryo-EM Map of the Singapore Grouper Iridovirus

SGIV, or Singapore grouper iridovirus, is a large double-stranded DNA virus, reaching a diameter of 220 nm and packaging a genome of 140 kb. We present a 3D cryoelectron microscopy (cryo-EM) icosahedral reconstruction of SGIV determined at 8.6-Å resolution. It reveals several layers including a T = 247 icosahedral outer coat, anchor proteins, a lipid bilayer, and the encapsidated DNA. A new segmentation tool, iSeg, was applied to extract these layers from the reconstructed map. The outer coat was further segmented into major and minor capsid proteins. None of the proteins extracted by segmentation have known atomic structures. Here, we generated models for the major coat protein using three comparative modeling tools, and evaluated each model using the cryo-EM map. Our analysis reveals a new architecture in the Iridoviridae family of viruses. It shares similarities with others in the same family, e.g., Chilo iridescent virus, but also shows new features of the major and minor capsid proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Solvent Effects on Catalytic Reactions and Related Phenomena at Liquid-Solid Interfaces

Catalytic reactions involve the direct interaction of reactants, intermediates and products with the catalyst surface. We not only need to control the atomic structure and electronic properties of the active site, but also explore the multiple molecular interactions that occur beyond the active site; they play an essential role in altering the binding and reactivity of surface species. In liquid-phase catalysis, solvents provide additional degrees of freedom in the design of the catalytic process for desirable activity and selectivity. Here, the multi-faceted effects of solvents have a profound impact on the catalyst performance by restricting the mass transfer to the site, tuning the chemical potential of the surface species, competing for active sites, stabilizing the initial and transition states, and causing mechanistic changes by participating in the kinetically relevant elementary steps. This review addresses the different aspects of solvent effects, using a few prototype solid-liquid interfaces to illustrate these fundamental features. Recent experimental and computational studies that provide new insight at the molecular level are examined. Solvent structures in the proximity of the catalyst surface are discussed along with their influence in molecular binding and reaction at the solid-liquid interfaces. Furthermore, opportunities to alter such a solid-liquid interaction by tuning the wettability of the catalyst surfaces are explored.

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

An ab initio study of the adsorption of Eu 3+ , Pu 3+ , Am 3+ , and Cm 3+ hydroxide complexes on hematite (001) surface: Role of magnetism on adsorption

Inner-sphere hydroxide complexes of Eu 3+ , Pu 3+ , Am 3+ , and Cm 3+ adsorbed to antiferromagnetic and ferromagnetic hematite (001) surfaces were modeled by using DFT (GGA+U) calculations in order to compare the electronic properties, atomic structures, and adsorption energies between the trivalent actinide analog Eu 3+ and the corresponding actinides An 3+ . Eu 3+ forms a tridentate–binuclear surface complex on the hematite surface with an Eu–Fe distance of 3.4–3.8 Å. Eu 3+ is partially reduced upon adsorption, as indicated by the increase of original Eu 3+ spin value from 6 to ~7. Eu 3+ adsorption on the ferromagnetic surface is energetically more favorable than on the antiferromagnetic surface, while the opposite is the case for all actinides An 3+ . When retaining a similar adsorption configuration (e.g., coordination number = 6), An 3+ cations are adsorbed ~0.2 Å closer to the surface compared to Eu 3+ . Partial density of states analyses indicate ionic bonding between O ions on the hematite surface and the Eu 3+ /An 3+ adsorbates. An increasing number of bands above the Fermi energy were found when Eu 3+ and An 3+ were adsorbed to the ferromagnetic surface but not on the antiferromagnetic surface, indicating the ferromagnetic substrate becomes more semiconducting upon cation adsorption. Here, these results show that the spin configurations of the hematite (001) surface have a weak but distinct influence on the cation adsorption energy. Although the antiferromagnetic spin configuration of hematite is dominant in nature, metastable ferromagnetic domains on nanohematite grains may influence the energetics of certain cation adsorption reactions.

42 ENGINEERING↗
DOE OSTI2015

Timing is everything: Fine-tuned molecular machines orchestrate paramyxovirus entry

The Paramyxoviridae include some of the great and ubiquitous disease-causing viruses of humans and animals. In most paramyxoviruses, two viral membrane glycoproteins, fusion protein (F) and receptor binding protein (HN, H or G) mediate a concerted process of recognition of host cell surface molecules followed by fusion of viral and cellular membranes, resulting in viral nucleocapsid entry into the cytoplasm. The interactions between the F and HN, H or G viral glycoproteins and host molecules are critical in determining host range, virulence and spread of these viruses. Recently, atomic structures, together with biochemical and biophysical studies, have provided major insights into how these two viral glycoproteins successfully interact with host receptors on cellular membranes and initiate the membrane fusion process to gain entry into cells. These studies highlight the conserved core mechanisms of paramyxovirus entry that provide the fundamental basis for rational anti-viral drug design and vaccine development. - Highlights: • New structural and functional insights into paramyxovirus entry mechanisms. • Current data on paramyxovirus glycoproteins suggest a core conserved entry mechanism. • Diverse mechanisms preventing premature fusion activation exist in these viruses. • Precise spacio-temporal interplay between paramyxovirus glycoproteins initiate entry.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Deep Learning Segmentation of Complex Features in Atomic-Resolution Phase-Contrast Transmission Electron Microscopy Images

Phase-contrast transmission electron microscopy (TEM) is a powerful tool for imaging the local atomic structure of materials. TEM has been used heavily in studies of defect structures of two-dimensional materials such as monolayer graphene due to its high dose efficiency. However, phase-contrast imaging can produce complex nonlinear contrast, even for weakly scattering samples. It is, therefore, difficult to develop fully automated analysis routines for phase-contrast TEM studies using conventional image processing tools. For automated analysis of large sample regions of graphene, one of the key problems is segmentation between the structure of interest and unwanted structures such as surface contaminant layers. In this study, we compare the performance of a conventional Bragg filtering method with a deep learning routine based on the U-Net architecture. We show that the deep learning method is more general, simpler to apply in practice, and produces more accurate and robust results than the conventional algorithm. We provide easily adaptable source code for all results in this paper and discuss potential applications for deep learning in fully automated TEM image analysis.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Access to Ru(IV)–Ru(V) and Ru(V)–Ru(VI) Redox in Layered Li 7 RuO 6 via Intercalation Reactions

The push to increase the capacity of oxides to store charge as Li-ion battery cathodes has challenged our knowledge of the boundaries of redox chemistry and its relationship to the atomic structure. Layered phases with Ru are now classical models in the quest for refined theories. Current understanding dictates that the highest formal state that can be reached in them is Ru(V), after which activity centered at the oxide anions is triggered. Yet, this picture is challenged by this investigation of the intercalation chemistry of Li 7 RuO 6 . Coupling structural and spectroscopic analysis with computational simulations, we show that Li 7 RuO 6 is capable of highly reversible lithiation to Li 8 RuO 6 through the Ru(V)/Ru(IV) redox couple. Further, Li 7 RuO 6 can also undergo anodic Li deintercalation, showing clear evidence of the reversible formation of Ru(VI) with octahedral coordination, an unusual state that is not accessible in other layered oxides. The results highlight the versatility of the Ru-O bond to undergo distinct redox transitions depending on the specific layered arrangements. They enrich our understanding of redox chemistry in solids while underscoring the need for descriptions of charge compensation that reflect the nuance of covalent interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗