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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

A Comparison Study of the Effects of Ba and La Doping in Sr{sub 2}IrO{sub 4}: Ir–O–Ir Bond Angle and Carrier Concentration

We perform a systematic investigation on the effects of Ba and La doping on the lattice and transport properties of Sr{sub 2}IrO{sub 4}, which is theoretically predicted to be a host compound of high-temperature superconductivity. We observe a drastic straightening of the Ir–O–Ir bond angle in the Ba-doped samples. The straightening of the bond angle is much weaker in the La-doped samples. It is found that the La doping leads to the introduction of electron-type charge carriers, while the charge carrier concentration does not change too much in the Ba-doped samples. As a result, both the resistivity and the magnetic moments decrease much faster in the La-doped samples, compared to those in the Ba-doped samples. The present results suggest that it is the charge carrier density rather than the Ir–O–Ir bond angle that dominates the magnetic and transport properties of the Sr{sub 2}IrO{sub 4} system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

The Effect of HVOF Bond Coating with APS Flash Coating on TBC Performance

To study the benefit of ~ 50-µm-thick air-plasma-sprayed (APS) ‘flash’ bond coatings, NiCoCrAlYHfSi high-velocity oxygen fuel (HVOF) bond coatings were deposited on alloy 247 disk substrates with APS yttria-stabilized zirconia topcoatings. Using 1-h cycles at 1100 °C in air with 10% H 2 O and HVOF-only bond coatings as a baseline, APS flash coatings extended the average coating lifetime by > 10% using NiCoCrAlYHfSi and > 70% using NiCoCrAlY powder. Coatings were characterized after 0, 100 and 300 cycles and after failure. Residual stress in the thermally grown alumina scale was mapped every 100 cycles using photo-stimulated luminescence piezospectroscopy. The flash coating created an interlocked metal–alumina layer that appeared to inhibit critical crack formation, and the underlying HVOF layer prevented further internal oxidation and appeared to supply the APS flash coating with Al. Furthermore, the addition of Hf and Y to the flash coating increased internal oxidation and accelerated Al consumption, thereby reducing the benefit of the flash coating.

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

Propagator quantum chemical study of S-cis-(Z)-2-(2-formylethenyl)pyrrole: electronic structure and aspects of intramolecular hydrogen bond manifestation in ionization spectra

For the purpose of investigation of the electronic structures of functionalized pyrroles with potential biological activity the electronic structures and ionization spectra of S-cis-(Z)-2-(2-formylethenyl)pyrrole (FP) were calculated by the propagator quantum chemical method. The calculations were performed using the third-order algebraic diagrammatic construction method (ADC(3)) for one-particle Green´s function (electronic propagator) and the 6–31G** basis set. Going from FP (possessing the intramolecular hydrogen bond H⋯O) to its conformation FPR (without H⋯O bonding), the O1s-ionization energy and the ionization energy of the σ-type lone electron pair orbital of the O atom decrease by ~0.2 eV, which is a consequence of stopping the electron density transfer from the O atom. A strong electron density transfer through the hydrogen bond from the O atom to the NH group occurs in the nitrogen core level ionization spectrum as evidenced by a lower N1s-ionization energy of FP (by ~0.7 eV ) compared to that of FPR. The valence shell ionization spectra of FP and FPR calculated using the ADC(3) method are characterized by a high density of the satellite states. The results obtained indicate that the electronic structures of the compounds of the considered class are characterized by pronounced effects of electron correlation.

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

Effect of Joining Atmosphere in Transient Liquid Phase Bonding of Inconel 617 Superalloy

In the present paper, transient liquid phase (TLP) bonding of Inconel 617 alloy under the different furnace atmospheres of vacuum, argon gas, and air was investigated. The experiments were carried out at 1408 K (1135 °C) for 300 minutes by using BNi-1 filler metals with different thicknesses of 50 and 100 µm. The microstructure, chemical analysis, shear strength, and microhardness of the resultant joints were studied. After 300 minutes, complete isothermal solidification was obtained for both the interlayers having 50 and 100 µm thicknesses under all the furnace atmospheres. The specimens bonded under vacuum condition showed the highest shear strength, failure energy, and ductility. Also, the joint produced under argon gas atmosphere using 100-µm-thick filler metal showed a good strength and may be acceptable in many applications. However, the specimens bonded under air atmosphere were weak, due to their further cavities and non-dissolved carbides. The presence of non-dissolved carbides in the diffusion-affected zone resulted in increasing the hardness of the base metal near the interface. The carbides were dissolved and the hardness of the diffusion-affected zone was reduced under vacuum condition compared to argon and air atmospheres. The best result was obtained for the specimen joined using the 50-µm-thick interlayer under vacuum atmosphere, with about 95.8 pct joint efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Carbon Bonding State Has a Small Effect on Melting of Direct-Reduced Iron

The concentration and chemical bonding state of carbon in direct-reduced iron (DRI) might affect DRI melting temperature and rate. The effects of carbon bonding state and concentration were evaluated with high-temperature confocal microscopy, differential scanning calorimetry, and by monitoring the carbon monoxide generation rate from reaction between DRI pellets and a laboratory slag-steel melt. In industrial steelmaking, DRI melting is likely controlled by heat transfer; the concentration and bonding state of carbon play secondary roles.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Influence of Effective Physical Contact Area on Microstructure and Mechanical Properties of Diffusion-Bonded TC4/1060Al Joints

In the present study, dissimilar TC4 alloy and 1060Al alloy were successfully diffusion-bonded at a very low temperature about 410 °C by improving the effective physical contact area. A sound joint with a crack-free interface and a high shear strength (128 MPa) is obtained with a combination of TC4 surface roughness of 109.90 μm (S{sub a}) and 1060Al surface roughness of 101.43 μm (S{sub a}), and customized parallel surface scratches. Under this condition, the two parent metals share the largest contact area during the physical contact stage of diffusion bonding process, which is consistent with the theoretical calculation. The results show that no Ti-Al binary intermetallic compounds are observed at the interface of the joints. The maximum shear strength of the joint reaches 128 MPa with optimized bonding parameters (410 °C for 120 min with a pressure of 20 MPa), which is higher than the shear strength of 1060Al (80 MPa) base metal. The fractography analysis indicates the joints failed with a ductile fracture at the 1060Al side.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Impact of hydrogen bonding pendant groups in polymer grafted nanoparticles on interlayer adhesion and mechanical properties in material extrusion printing

The addition of nanoparticles or copolymer grafted nanoparticles (CPGNPs) to polymeric matrices greatly improves thermomechanical properties of the resulting nanocomposite, but corresponding studies of nanocomposite systems created by 3D printing are few, especially in the realm of functional polymeric materials. Here we describe how silica nanoparticle-grafted, random copolymers of poly(methyl methacrylate-random-2-uriedo-[1H]-pyrimidinone methacrylate) (P(MMA-r-UPyMA) dramatically increases the mechanical properties of poly(methyl methacrylate) (PMMA) based nanocomposite specimens created by melt extrusion printing. Most notably, when these novel CPGNPs are combined with PMMA matrix chains via a solution-based process, printed specimens containing only 0.5 wt% additive show significant increases in Young’s modulus (90%), storage modulus (93%), tensile modulus (148%) and ultimate tensile strength (110%). These improvements are ascribed to strengthening of adhesion across interfaces due to multi-point hydrogen bonding between UPyMA groups, the reinforcement effect of the P(MMA-r-UPyMA)-grafted silica nanoparticles, as well as hydrogen bonding interactions and entanglements between graft and matrix chains. Imaging of fracture surfaces after tensile testing reveals that in comparison to nanocomposites created by simple mechanical mixing of solids, the solution-casting process improves the dispersion of nanoparticles and reduces the void spaces between printed roads. These studies demonstrate that introducing functionality into polymer grafts, such as hydrogen bonding interactions, and intimate mixing of polymer-modified nanomaterials can greatly improve interlayer adhesion and mechanical properties, thereby advancing this method of polymer additive manufacturing

36 MATERIALS SCIENCE↗
DOE OSTI2020

A scale-invariant bonded particle model for simulating large deformation and failure of continua

In this paper, a scale-invariant bond model for simulating two-dimensional large deformation of continua is presented. An accurate torque form caused by relative rotation between bonded particles is derived based on beam theory. Validations of the proposed bond model are carried out by large deformation simulations of a simply supported beam subjected to central loading and a cantilever beam with end loading. Comparison of simulations with analytical solutions show a very good agreement. Later, Brazilian tests are simulated to demonstrate the ability of the framework to model failure and fracture process of rock.

58 GEOSCIENCES↗
DOE OSTI2020

On the solid-state-bonding mechanism in friction stir welding

This study is a critical assessment of various solid-state-bonding mechanisms is established for friction stir welding (FSW) processes of engineering alloys. The commonly assumed sintering-like diffusional-bonding hypothesis is criticized in this work as not the dominant mechanism. For the wide spectrum of material constitutive laws and FSW processing conditions examined and employed in realistic applications, the thermomechanical history on the workpiece–workpiece interface traverses in the creep-dominated regime for the growth/shrinkage of interfacial cavities. The evolution of the bonding fraction relies mainly on the creep strain rate in the adjourning workpieces, weakly on stress triaxiality, and negligibly on interfacial diffusion.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Recombinant FimH Adhesin Demonstrates How the Allosteric Catch Bond Mechanism Can Support Fast and Strong Bacterial Attachment in the Absence of Shear

The FimH protein of Escherichia coli is a model two-domain adhesin that is able to mediate an allosteric catch bond mechanism of bacterial cell attachment, where the mannose-binding lectin domain switches from an ‘inactive’ conformation with fast binding to mannose to an ‘active’ conformation with slow detachment from mannose. Because mechanical tensile force favors separation of the domains and, thus, FimH activation, it has been thought that the catch bonds can only be manifested in a fluidic shear-dependent mode of adhesion. Here, we used recombinant FimH variants with a weakened inter-domain interaction and show that a fast and sustained allosteric activation of FimH can also occur under static, non-shear conditions. Moreover, it appears that lectin domain conformational activation happens intrinsically at a constant rate, independently from its ability to interact with the pilin domain or mannose. However, the latter two factors control the rate of FimH deactivation. Thus, the allosteric catch bond mechanism can be a much broader phenomenon involved in both fast and strong cell-pathogen attachments under a broad range of hydrodynamic conditions. In conclusion, this concept that allostery can enable more effective receptor-ligand interactions is fundamentally different from the conventional wisdom that allostery provides a mechanism to turn binding off under specific conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Drastic changes in electronic, magnetic, mechanical and bonding properties from Zr{sub 2}CoH{sub 5} to Mg{sub 2}CoH{sub 5}

Despite similarities in formulae and local structures of Zr{sub 2}CoH{sub 5} and Mg{sub 2}CoH{sub 5}, they are shown from ab initio calculations to present contrasted electronic, magnetic, mechanical and bonding properties due to the environment of cobalt with hydrogen characterized by negatively charged CoH{sub x} entities (x=4, 5 resp.) and to the chemical nature of Zr versus Mg. Zr{sub 2}CoH{sub 5} is found more cohesive, harder and less ductile than Mg{sub 2}CoH{sub 5}. High density of states at the Fermi level arises from out-of-plane non-bonding Co-d{sub z}{sup 2} in Zr{sub 2}CoH{sub 5} which is found as metallic ferromagnet in the ground state, in contrast with non-magnetic and insulating Mg{sub 2}CoH{sub 5}. - Graphical Abstract: Perspective views of the crystal structures of Zr{sub 2}CoH{sub 5} (a) highlighting the (CoH{sub 4}) assemblies and Mg{sub 2}CoH{sub 5} (b) with the CoH{sub 5} square pyramidal complexes. Highlights: ► Zr{sub 2}CoH{sub 5} and Mg{sub 2}CoH{sub 5} show contrasted electronic, magnetic, mechanical and bonding properties. ► Zr{sub 2}CoH{sub 5} is found more cohesive, harder and less ductile than Mg{sub 2}CoH{sub 5}. ► Metallic ferromagnet Zr{sub 2}CoH{sub 5} in contrast with non-magnetic and insulating Mg{sub 2}CoH{sub 5}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Ab initio investigations of the electronic structures and chemical bonding in LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7}

The electronic structures of the metal-rich phosphides LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7} were studied by DFT calculations. Both phosphides consist of three-dimensional [Co{sub 6}P{sub 4}] and [Co{sub 12}P{sub 7}] polyanionic networks which leave hexagonal channels for the lithium atoms. COOP data show strong Co–P and Co–Co bonding within the polyanions. The lithium atoms have trigonal prismatic phosphorus coordination. Total energy calculations indicate stability upon de-lithiation towards the Co{sub 6}P{sub 4} and Co{sub 12}P{sub 7} substructures - Graphical abstract: The cobalt–phosphorus networks in LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7}. - Highlights: • Chemical bonding resolved in the metal-rich phosphides LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7}. • Strong covalent Co–P bonding character in the [Co{sub 6}P{sub 4}] and [Co{sub 12}P{sub 7}] substructures. • Total energy calculations indicate stability of the de-lithiated substructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

NbF{sub 5} and TaF{sub 5}: Assignment of {sup 19}F NMR resonances and chemical bond analysis from GIPAW calculations

The {sup 19}F isotropic chemical shifts (δ{sub iso}) of two isomorphic compounds, NbF{sub 5} and TaF{sub 5}, which involve six nonequivalent fluorine sites, have been experimentally determined from the reconstruction of 1D {sup 19}F MAS NMR spectra. In parallel, the corresponding {sup 19}F chemical shielding tensors have been calculated using the GIPAW method for both experimental and DFT-optimized structures. Furthermore, the [M{sub 4}F{sub 20}] units of NbF{sub 5} and TaF{sub 5} being held together by van der Waals interactions, the relevance of Grimme corrections to the DFT optimization processes has been evaluated. However, the semi-empirical dispersion correction term introduced by such a method does not show any significant improvement. Nonetheless, a complete and convincing assignment of the {sup 19}F NMR lines of NbF{sub 5} and TaF{sub 5} is obtained, ensured by the linearity between experimental {sup 19}F δ{sub iso} values and calculated {sup 19}F isotropic chemical shielding σ{sub iso} values. The effects of the geometry optimizations have been carefully analyzed, confirming among other matters, the inaccuracy of the experimental structure of NbF{sub 5}. The relationships between the fluorine chemical shifts, the nature of the fluorine atoms (bridging or terminal), the position of the terminal ones (opposite or perpendicular to the bridging ones), the fluorine charges, the ionicity and the length of the M–F bonds have been established. Additionally, for three of the {sup 19}F NMR lines of NbF{sub 5}, distorted multiplets, arising from {sup 1}J-coupling and residual dipolar coupling between the {sup 19}F and {sup 93}Nb nuclei, were simulated yielding to values of {sup 93}Nb–{sup 19}F {sup 1}J-coupling for the corresponding fluorine sites. - Graphical abstract: The complete assignment of the {sup 19}F NMR lines of NbF{sub 5} and TaF{sub 5} allow establishing relationships between the {sup 19}F δ{sub iso} values, the nature of the fluorine atoms (bridging or terminal), the position of the terminal ones (opposite or perpendicular to the bridging ones), the fluorine charges, the ionicity and the length of the M–F bonds. Display Omitted - Highlights: • The {sup 19}F δ{sub iso} values of NbF{sub 5} and TaF{sub 5} have been determined. • The {sup 19}F chemical shielding tensors have been calculated using the GIPAW method. • A confident assignment of the {sup 19}F NMR lines of NbF{sub 5} and TaF{sub 5} is obtained. • The relationships between the {sup 19}Fδ{sub iso} values and the M–F bonds features are established.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Enhanced photocatalytic activities of TiO2-reduced graphene oxide nanocomposites controlled by TiOC interfacial chemical bond

Highlights: • A series TiO{sub 2}-reduced graphene oxide (RG) nanocomposites were prepared by hydrothermal methods at different temperature. • The photocatalytic performance of TiO{sub 2}-RG was illustrated by a TiOC interfacial chemical bond. • The photocatalytic properties were investigated by UV–vis test and degrading Rhodamine B. • The results revealed that the nanocomposites obtained at 120 °C possessed the optimum photocatalytic performance. - Abstract: In this study, a hydrothermal-prepared TiO{sub 2}-RG nanocomposites series exhibited excellent photocatalytic activities, of which the results can be largely influenced by a TiOC interfacial chemical bond between TiO{sub 2} nanoparticles and RG nanosheets. A stirring TiO{sub 2}-RG sample was prepared as contrast analysis using the same wet process except for heating. The characteristics of the composites were tested by X-ray diffraction (XRD), Raman, FT-IR, Differential scanning calorimetry (DSC), Thermogravimetric analysis (TGA) and X-ray photoelectron spectroscopy (XPS) analysis. The photocatalytic properties were verified by UV–vis diffuse reflectance spectra (DRS) testing as well as degrading Rhodamine B (RhB). Our research results show that the better TiOC interfacial chemical bond was formed, the narrower band gap of the nanocomposite was then obtained. The best hydrothermal synthesizing temperature was found out as 120 °C. The TiO{sub 2}-RG nanocomposite, as inexpensive, nontoxic and highly photo-catalytically active, may let it have a potential use in various photocatalytic applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Directional amorphization of covalently-bonded solids: A generalized deformation mechanism in extreme loading

Shock compression subjects materials to a unique regime of high quasi-hydrostatic pressure and coupled shear stresses for durations on the order of 1–10 nanoseconds for laser-driven loading of samples. There is, additionally, an attendant temperature increase due to the shock and the mechanisms of plastic deformation in metals whereby dislocations, twins, and phase transitions nucleate and propagate at velocities near the sound speed. Covalently bonded materials have, by virtue of the directionality of their bonds, great difficulty in responding by conventional plastic deformation to this extreme regime of shock compression. Here, we propose that the shear from shock compression induces amorphization, as observed in Si, Ge, B4C, SiC, and olivine ((Mg, Fe) 2 SO 4 ) and that this is a general deformation mechanism in a broad class of covalently bonded materials. The crystalline structure transforms to amorphous along regions of maximum shear stress, forming nanoscale bands, and thereby relaxing the shear component of the imposed shock stress. This process is usually preceded by the emission and propagation of a critical concentration of dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Compression molding of anisotropic NdFeB bonded magnets in a polycarbonate matrix

Anisotropic bonded Nd 2 Fe 14 B (NdFeB) magnets in a polycarbonate (PC) binder matrix are fabricated using a compression molding process. The weight fractions (w.f.) of NdFeB in PC on the batch mixer are 20, 50, 75, 85 and 95% compared to the twin screw extruder with 20, 50 and 75% respectively. The density of the 95% batch mixed magnets fabricated was 5.34 g/cm 3 and the magnetic properties are, intrinsic coercivity H ci = 942.99 kA/m, remanence B r = 0.86 T, and energy product (BH) max = 120.96 kJ/m 3 . Furthermore, the measured tensile properties are in the range of 27-59 MPa, comparable to that of polyamide (PA), polyphenylene sulfide (PPS) bonded magnets and demonstrating potential for bonded magnet applications. Scanning electron microscopy showed that the onset of failure occurs in the magnetic particle- matrix interface. This study demonstrates that compression additive molding technique can be used to fabricate high performance NdFeB polycarbonate composite magnets with improved mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Rooting MnO 2 into protonated g-C 3 N 4 by intermolecular hydrogen bonding for endurable supercapacitance

Composited electrode materials for energy storage typically benefit from the merits of each component but meanwhile largely suffer from the vulnerable structural integrity during repetitive cycling. Realizing the merely physical attachment in most composited structures being too weak to survive harsh cycling, we report here a facile one-step synthesis strategy with generation of chemical bonds, more specifically, intermolecular hydrogen bonds, to tightly combine each component. Here, we demonstrate this concept by designing a composite featuring MnO 2 nanorods chemically rooted into protonated g-C 3 N 4 , where the protonation of 2D g-C 3 N 4 substrate (pg-C 3 N 4 ), the nucleation/growth of MnO 2 and the formation of hydrogen bonding between pg-C 3 N 4 and MnO 2 simultaneously occur. The obtained composite, when applied for supercapacitive energy storage, yields maximum specific capacitances of 348.4 F·g -1 at a current density of 1.0 A·g -1 as well as a high retention of ~85.0% after 10000 cycles at 6.0 A·g -1 , surpassing most previously reported composited electrode materials based on either MnO 2 or g-C 3 N 4 . Finally, we expect this work to inspire the synthesis of composited electrode materials with consolidated 3D architecture for endurable energy storage performance.

25 ENERGY STORAGE↗
DOE OSTI2016

The impact of interface bonding efficiency on high-burnup spent nuclear fuel dynamic performance

Finite element analysis (FEA) was used to investigate the impact of interfacial bonding efficiency at pellet-pellet and pellet-clad interfaces of high-burnup (HBU) spent nuclear fuel (SNF) on system dynamic performance. Bending moments M were applied to FEA model to evaluate the system responses. From bending curvature, κ, flexural rigidity EI can be estimated as EI = M/κ. The FEA simulation results were benchmarked with experimental results from cyclic integrated reversal bending fatigue test (CIRFT) of HBR fuel rods. The consequence of interface debonding between fuel pellets and cladding is a redistribution of the loads carried by the fuel pellets to the clad, which results in a reduction in composite rod system flexural rigidity. Furthermore, the interface bonding efficiency at the pellet-pellet and pellet-clad interfaces can significantly dictate the SNF system dynamic performance. With the consideration of interface bonding efficiency, the HBU SNF fuel property was estimated with CIRFT test data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗