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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Influence of processing on the microstructure and mechanical properties of 14YWT

The investigation of the mechanical alloying (MA) conditions for producing the advanced oxide dispersion strengthened (ODS) 14YWT ferritic alloy led to significant improvements in balancing the strength, ductility and fracture toughness properties while still maintaining the salient microstructural features consisting of ultra-fine grains and high concentration of Y-, Ti- and O-enriched nanoclusters. The implemented changes to the processing conditions included reducing the contamination of the powder during ball milling, applying a pre-extrusion annealing treatment on the ball milled powder and exploring different extrusion temperatures at 850 C (SM170 heat), 1000 C (SM185) and 1150 C (SM200). The microstructural studies of the three 14YWT heats showed similarities in the dispersion of nanoclusters and sub-micron size grains, indicating the microstructure was insensitive to the different extrusion conditions. Compared to past 14YWT heats, the three new heats showed lower strength, but higher ductility levels between 25 and 800 C and significantly higher fracture toughness values between 25 C and 700 C. The lower contamination levels of O, C and N achieved with improved ball milling conditions plus the slightly larger grain size were identified as important factors for improving the balance in mechanical properties of the three heats of 14YWT.

Hoelzer, D. T.↗
DOE OSTI2016

Experimental investigation on the effect of surface electric field in the growth of tungsten nano-tendril morphology due to low energy helium irradiation

The mechanisms responsible for and controlling the growth of tungsten nano-tendrils (or “fuzz”) under low-energy helium plasma exposure remain unclear. For the first time in nano-tendril experiments, the plasma sheath-produced electric field and the helium (He) ion energy have been decoupled, showing that the sheath electric field has little impact on nano-tendril growth, eliminating a possible cause for tendril growth. The well-established necessary growth conditions for W fuzz were maintained with He ion flux density Γ He > 10 21 He m –2 s –1 , surface temperature T s = 1273 K, He ion energy E He = 64 eV, and He ion fluence Φ He > 10 24 He m –2 . A grid is situated between the tungsten sample and plasma, with the grid and sample potentials independently controlled in order to control the electric field at the surface of the sample while maintaining the same incident He ion energy to the surface. A calculation of the potential profile in the drift space between the grid and sample was used to account for space charge and calculate the electric field at the surface of the sample. Tungsten fuzz formed at all electric fields tested, even near zero electric field. Also, the depth of the resulting W fuzz layer was unaltered by the electric field when compared to the calculated depth determined from an empirical growth model. The conclusion is that the sheath electric field is not necessary to cause the changes in surface morphology.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

HiCOO: Hierarchical cooperation for scalable communication in Global Address Space programming models on Cray XT systems

Global Address Space (GAS) programming models enable a convenient, shared-memory style addressing model. Typically this is realized through one-sided operations that can enable asynchronous communication and data movement. With the size of petascale systems reaching 10,000s of nodes and 100,000s of cores, the underlying runtime systems face critical challenges in (1) scalably managing resources (such as memory for communication buffers), and (2) gracefully handling unpredictable communication patterns and any associated contention. For any solution that addresses these resource scalability challenges, equally important is the need to maintain the performance of GAS programming models. In this paper, we describe a Hierarchical COOperation (HiCOO) architecture for scalable communication in GAS programming models. HiCOO formulates a cooperative communication architecture: with inter-node cooperation amongst multiple nodes (a.k.a multinode) and hierarchical cooperation among multinodes that are arranged in various virtual topologies. We have implemented HiCOO for a popular GAS runtime library, Aggregate Remote Memory Copy Interface (ARMCI). By extensively evaluating different virtual topologies in HiCOO in terms of their impact to memory scalability, network contention, and application performance, we identify MFCG as the most suitable virtual topology. The resulting HiCOO architecture is able to realize scalable resource management and achieve resilience to network contention, while at the same time maintaining or enhancing the performance of scientific applications. In one case, it reduces the total execution time of an NWChem application by 52%.

Computer Science↗
DOE OSTI2021

Improving scalability of parallel CNN training by adaptively adjusting parameter update frequency

Synchronous SGD with data parallelism, the most popular parallelization strategy for CNN training, suffers from the expensive communication cost of averaging gradients among all workers. The iterative parameter updates of SGD cause frequent communications and it becomes the performance bottleneck. In this paper, we propose a lazy parameter update algorithm that adaptively adjusts the parameter update frequency to address the expensive communication cost issue. Our algorithm accumulates the gradients if the difference of the accumulated gradients and the latest gradients is sufficiently small. Here, the less frequent parameter updates reduce the per-iteration communication cost while maintaining the model accuracy. Our experimental results demonstrate that the lazy update method remarkably improves the scalability while maintaining the model accuracy. For ResNet50 training on ImageNet, the proposed algorithm achieves a significantly higher speedup (739.6 on 2048 Cori KNL nodes) as compared to the vanilla synchronous SGD (276.6) while the model accuracy is almost not affected (<0.2% difference).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Trace levels of PtRu on NiMo foam electrodes towards hydrogen evolution reaction

Electrochemical water splitting plays a critical role in high purity hydrogen production. To lower capital cost and energy consumption, efficient catalysts are required to boost the hydrogen evolution reaction (HER), especially in alkaline media. Although PtRu alloy materials are still considered the state-of-the-art catalyst for the HER under alkaline media, large-scale application is hindered by its scarcity and high cost. NiMo alloy catalysts can be potential Pt-free alternatives to drive the sluggish kinetics of the HER under alkaline media, but their HER activity is still not ideal due to the limitation of Volmer step. Herein, we investigated the impact of trace levels of PtRu catalysts on NiMo electrodes towards the HER by incorporating advantages of both PtRu and NiMo catalysts to minimize cost and maintain a promising HER activity. Trace levels of PtRu catalysts from 0.0173 to 0.2648 mg cm −2 were loaded on commercial NiMo foam electrodes by a facile electrodeposition technique utilizing ppm concentration levels of PtRu in electrolyte. The results show that 0.0173 mg cm −2 PtRu loading on NiMo electrode can significantly enhance HER activity compared to the pristine NiMo foam electrode (Tafel slopes drop from ∼170 to ∼60 mV dec −1 ) due to the remarkable decline of energy barriers towards water dissociation and hydrogen adsorption. Meanwhile, the rate determining step (RDS) switches from the Volmer step to the Heyrovsky step when the PtRu loading increases to 0.0675 mg cm −2 . Promising catalytic stability is observed at 100 mA cm −2 over the course of 50 h with a PtRu loading of 0.1198 mg cm −2 . In conclusion, this work demonstrates a potential strategy to decrease the cost and simultaneously maintain superior HER performance by integrating trace levels of PtRu catalyst with NiMo foam electrodes.

Electrochemical water splitting↗
DOE OSTI2012

Solvothermal synthesis, crystal structure, and second-order nonlinear optical properties of a new noncentrosymmetric gallium-organic framework material, [N(C{sub 3}H{sub 7}){sub 4}]{sub 3}Ga{sub 3}[C{sub 6}H{sub 3}(CO{sub 2}){sub 3}]{sub 4}

A novel noncentrosymmetric (NCS) gallium-organic framework material, [N(C{sub 3}H{sub 7}){sub 4}]{sub 3}Ga{sub 3}[C{sub 6}H{sub 3}(CO{sub 2}){sub 3}]{sub 4} (CAUMOF-11) has been synthesized by a solvothermal reaction using Ga(NO{sub 3}){sub 3}{center_dot}xH{sub 2}O, 1,3,5-C{sub 6}H{sub 3}(CO{sub 2}H){sub 3}, N(C{sub 3}H{sub 7}){sub 4}Cl, HNO{sub 3}, and HCON(CH{sub 3}){sub 2} at 180 Degree-Sign C. The structure of the reported material has been determined by single-crystal X-ray diffraction. CAUMOF-11 has an anionic three-dimensional framework with aligned four-coordinate GaO{sub 4} tetrahedra and 1,3,5-benzenetricarboxylate groups. Tetrapropylammonim cations reside within the channel and maintain the charge balance. Detailed structural analyses with full characterization including infrared spectroscopy, thermogravimetric analysis, elemental analysis, ion-exchange reactions, topotactic decomposition, and gas adsorption experiments are reported. Powder second-harmonic generating (SHG) measurements on CAUMOF-11, using 1064 nm radiation, exhibit SHG efficiency of 15 times that of {alpha}-SiO{sub 2} and the material is phase-matchable (type-1). - Graphical Abstract: Second-order nonlinear optical measurements on CAUMOF-11 reveal that the material is phase-matchable (type-1) with SHG efficiency of 15 times that of {alpha}-SiO{sub 2}. Highlights: Black-Right-Pointing-Pointer A new NCS Ga-organic framework was solvothermally synthesized. Black-Right-Pointing-Pointer CAUMOF-11 exhibits SHG efficiency of 15 times that of {alpha}-SiO{sub 2}. Black-Right-Pointing-Pointer Thermal decomposition of CAUMOF-11 crystal maintains the original morphology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Pore surface engineering in a zirconium metal–organic framework via thiol-ene reaction

A porous olefin-functionalized Zr(IV)-based metal–organic framework, denoted as UiO-68-allyl, has been constructed. Our results clearly demonstrated that the surface of UiO-68-allyl could be decorated with organic molecule (ethanethiol) via thiol-ene reaction. More importantly, the crystallinity of the framework were maintained during the post-synthetic modification process. However, the microporosity of the framework is retained but the surface area decreased, due to the grafting of ethylthio groups into the pores. From our studies, we can conclude that the strategy of post-synthetic modification of UiO-68-allyl via thiol-ene reaction may be general. Furthermore, we may anchor other desired functional group onto the pore walls in Zr-MOFs via thiol-ene reaction, enabling more potential applications. - graphical abstract: In this manuscript, we reported the post-synthetic modification of an olefin-functionalized Zr(IV)-based metal–organic framework via thiol-ene reaction. - Highlights: • A porous olefin-functionalized Zr(IV)-based metal–organic framework has been constructed. • The surface of olefin-functionalized Zr-MOF could be decorated with organic molecules via thiol-ene reaction. • The crystallinity and permanent porosity of the framework were maintained during the post-synthetic modification process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structural, magnetic and phonon properties of Cr(III)-doped perovskite metal formate framework [(CH{sub 3}){sub 2}NH{sub 2}][Mn(HCOO){sub 3}]

We have incorporated Cr(III) into [(CH{sub 3}){sub 2}NH{sub 2}][Mn(HCOO){sub 3}] (DMMn) multiferroic metal organic framework (MOF). The highest concentration of Cr(III) in the synthesized samples reached 15.9 mol%. The obtained samples were characterized by powder and single-crystal X-ray diffraction, DSC, magnetic susceptibility, dielectric, EPR, Raman and IR methods. These methods and the performed chemical analysis revealed that electrical charge neutrality after substitution of Cr(III) for Mn(II) is maintained by partial replacement of dimethylammonium (DMA{sup +}) cations by neutral HCOOH molecules. These changes in the chemical composition are responsible for weakening of the hydrogen bonds and decreased flexibility of the framework. This in turn leads to lowering of the ferroelectric phase transition temperature, observed around 185 K for undoped DMMn and around 155 K for the sample containing 3.1 mol% of Cr(III), and lack of macroscopic phase transition for the samples with Cr(III) content of 8.2 and 15.9 mol %. Another interesting effect observed for the studied samples is pronounced strengthening of the weak ferromagnetism of in Cr(III)-doped samples, associated with slight decrease of the ferromagnetic ordering temperature from 8.5 K for DMMn to 7.0 K for the sample with 15.9 mol % Cr(III) content. - Graphical abstract: Incorporation of Cr(III) into [(CH3)2NH2[Mn(HCOO)3] framework increases the magnetization. - Highlights: • Chromium(III) substitutes for Mn(II) in the studied MOF. • Charge neutrality is maintained by replacing DMA{sup +} cations by neutral HCOOH molecules. • Compounds with 8.2 and 15.9% of Cr(III) show no phase transition above 100 K. • Doping with Cr(III) increases magnetization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

High pressure structure studies of 6H-SrIrO{sub 3} and the octahedral tilting in 3C-SrIrO{sub 3} towards a post-perovskite

The high pressure behaviors of the two perovskite structures (hexagonal 6H-SrIrO{sub 3} and orthorhombic 3C-SrIrO{sub 3}) have been studied in diamond anvil cells to 43 and 60 GPa, respectively, using synchrotron powder X-ray diffraction. 6H-SrIrO{sub 3} was first synthesized at ambient pressure and subsequently transformed into 3C-SrIrO{sub 3} in a large volume press at 8.8 GPa and 1000 °C. Both polymorphs were found to retain the initial symmetry up to the highest pressures measured, but in the case of 6H-SrIrO{sub 3}, two anomalies were identified: a change in the axial compressibilities at 24 GPa and a change in both the axial and volume compressibilities at 32 GPa. Fitting a 3rd order Birch-Murnaghan equation of state to the obtained P-V data yielded bulk moduli of K{sub 0}=151.5(12) GPa (fitted range 0<P<30 GPa) for 6H-SrIrO{sub 3} and K{sub 0}=187.1(9) GPa for 3C-SrIrO{sub 3}. Analysis of the structural parameters for 6H-SrIrO{sub 3} aided by F-f plots suggests the anomalies are caused by changes in the compression mechanism. Comparison of the two polymorphs reveals that 6H-SrIrO{sub 3} becomes less compressible than 3C-SrIrO{sub 3} above 32 GPa as a result of the mechanistic change, and a crossing of their P-V curves is avoided. For 3C-SrIrO{sub 3}, analysis of the octahedral tilt angles shows that these increase monotonically from the ambient value of 7.23(6) to 23.0(2)° at 60 GPa suggesting that a transition to a post-perovskite is approached. - Graphical abstract: The structure of 3C-SrIrO{sub 3} synthesized at high pressure has been studied in a diamond anvil cell and is found to maintain its orthorhombic structure up to 60 GPa but distorts drastically due to octahedral tilting, strongly suggesting that a post-perovskite transition is possible. The compression is compared to 6H-SrIrO{sub 3} synthesized at ambient pressure, which is initially found to be more compressible but undergoes changes in its compression mechanism and 3C remains denser throughout compression. Display Omitted - Highlights: • Structures of 6H- and 3C-SrIrO{sub 3} were studied to pressures of 43 and 60 GPa, respectively. • Both structures maintain the initial symmetry up to the highest pressures measured. • 6H-SrIrO{sub 3} is initially more compressible than 3C-SrIrO{sub 3}. • Due to changes in the compression mechanism in 6H-SrIrO{sub 3} the 3C-SrIrO{sub 3} remains denser throughout. • 3C-SrIrO{sub 3} show large octahedral tilting, strongly suggesting a post-perovskite transition is imminent.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Investigation of the transport properties and compositions of the Ca{sub 2}RE{sub 7}Pn{sub 5}O{sub 5} series (RE=Pr, Sm, Gd, Dy; Pn=Sb, Bi)

The Ca{sub 2}RE{sub 7}Pn{sub 5}O{sub 5} phases (RE=Pr, Sm, Gd, Dy; Pn=Sb, Bi) were successfully prepared from high temperature reactions at 1225–1300 °C. These phases maintain the same structure types as the parent RE{sub 9}Pn{sub 5}O{sub 5} phases, except for a Ca/RE mixing. The study and preparation of these phases was motivated by the desire to shift the metallic type properties of the parent RE{sub 9}Pn{sub 5}O{sub 5} phases to a level more suitable for thermoelectric applications. Electrical resistivity measurements performed on pure, bulk samples indicated all phases to be narrow band gap semiconductors or semimetals, supporting the charge balanced electron count of the Ca{sub 2}RE{sub 7}Pn{sub 5}O{sub 5} composition. Unfortunately, all samples are too electrically resistive for any potential usage as thermoelectrics. Electronic band structure calculations performed on idealized RE{sub 9}Pn{sub 5}O{sub 5} structures revealed the presence of a pseudogap at the Fermi level, which is consistent with the observed electrical resistivity and Seebeck coefficient behavior. - Graphical abstract: Ca substitution in RE{sub 9}Pn{sub 5}O{sub 5} leads to charge-balanced Ca{sub 2}RE{sub 7}Pn{sub 5}O{sub 5} phases with semiconducting or semimetallic properties. - Highlights: • The RE{sub 9}Pn{sub 5}O{sub 5} structure may be stabilized with calcium substitution in the form of Ca{sub 2}RE{sub 7}Pn{sub 5}O{sub 5}. • The Ca{sub 2}RE{sub 7}Pn{sub 5}O{sub 5} phases maintain the parent P 4/n structure, albeit with Ca/RE mixing. • The Ca{sub 2}RE{sub 7}Sb{sub 5}O{sub 5} phases behave as semiconductors while Ca{sub 2}RE{sub 7}Bi{sub 5}O{sub 5} are semimetals with electron-electron correlations. • Electronic structure calculations yield a semimetal-like density of states for both Ca{sub 2}RE{sub 7}Sb{sub 5}O{sub 5} and Ca{sub 2}RE{sub 7}Bi{sub 5}O{sub 5}.

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

Oxygen vacancies enabled enhancement of catalytic property of Al reduced anatase TiO{sub 2} in the decomposition of high concentration ozone

The catalytic decomposition of gaseous ozone (O{sub 3}) is investigated using anatase TiO{sub 2} (A-TiO{sub 2}) and Aluminum-reduced A-TiO{sub 2} (ARA-TiO{sub 2}) at high concentration and high relative humidity (RH) without light illumination. Compared with the pristine A-TiO{sub 2}, the ARA-TiO{sub 2} sample possesses a unique crystalline core-amorphous shell structure. It is proved to be an excellent solar energy “capture” for solar thermal collectors due to lots of oxygen vacancies. The results indicate that the overall decomposition efficiency of O{sub 3} without any light irradiation has been greatly improved from 4.8% on A-TiO{sub 2} to 100% on ARA-TiO{sub 2} under the RH=100% condition. The ozone conversion over T500/ARA-TiO{sub 2} catalyst is still maintained at 95% after a 72 h test under the reaction condition of 18.5 g/m{sup 3} ozone initial concentration, and RH=90%. The results can be explained that T500/ARA-TiO{sub 2} possesses the largest amorphous contour, the lowest crystallinity, the most surface-active Ti{sup 3+}/T{sup i4+}couples, and the most oxygen vacancies. This result opens a new door to widen the application of TiO{sub 2} in the thermal-catalytic field. - Graphical abstract: The anatase-TiO{sub 2} with various oxidation states and oxygen vacancies have been obtained by aluminum-reduction, and the decomposition efficiency of O{sub 3} has been greatly improved from 4.8% to 100% without irradiation under the RH=100% condition. - Highlights: • The decomposition of gaseous ozone over Al reduced TiO2 (ARA-TiO{sub 2}) is firstly reported. • The decomposition efficiency is up to 100% without any light irradiation on ARA-TiO{sub 2} under RH=100% condition. • The ozone conversion is maintained at 95% after a 72 h test, when C{sub inlet}=18.5 g/m{sup 3} and RH=90%.

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

One-step hydrothermal synthesis and electrochemical performance of sodium-manganese-iron phosphate as cathode material for Li-ion batteries

The sodium-manganese-iron phosphate Na{sub 2}Mn{sub 1.5}Fe{sub 1.5}(PO{sub 4}){sub 3} (NMFP) with alluaudite structure was obtained by a one-step hydrothermal synthesis route. The physical properties and structure of this material were obtained through XRD and Mössbauer analyses. X-ray diffraction Rietveld refinements confirm a cationic distribution of Na{sup +} and presence of vacancies in A(2)’, Na{sup +} and small amounts of Mn{sup 2+} in A(1), Mn{sup 2+} in M(1), 0.5 Mn{sup 2+} and Fe cations (Mn{sup 2+},Fe{sup 2+} and Fe{sup 3+}) in M(2), leading to the structural formula Na{sub 2}Mn(Mn{sub 0.5}Fe{sub 1.5})(PO{sub 4}){sub 3}. The particles morphology was investigated by SEM. Several reactions with different hydrothermal reaction times were attempted to design a suitable synthesis protocol of NMFP compound. The time of reaction was varied from 6 to 48 h at 220 °C. The pure phase of NMFP particles was firstly obtained when the hydrothermal reaction of NMFP precursors mixture was maintained at 220 °C for 6 h. When the reaction time was increased from 6 to 12, 24 and 48 h, the dandelion structure was destroyed in favor of NMFP micro-rods. The combination of NMFP (NMFP-6H, NMFP-12H, NMFP-24H and NMFP-48H) structure refinement and Mössbauer characterizations shows that the increase of the reaction time leads to the progressive increment of Fe(III) and the decrease of the crystal size. The electrochemical tests indicated that NMFP is a 3 V sodium intercalating cathode. The comparison of the discharge capacity evolution of studied NMFP electrode materials at C/5 current density shows different capacities of 48, 40, 34 and 34 mA h g{sup −1} for NMFP-6H, NMFP-12H, NMFP-24H and NMFP-48H respectively. Interestingly, all samples show excellent capacity retention of about 99% during 50 cycles. - Graphical abstract: SEM micrographs (left) and evolution of the discharge on cycling with increasing rates from C/15 to 4 C (right) of NMFP material prepared by hydrothermal synthesis at 220 °C at indicated time. Display Omitted - Highlights: • One-step hydrothermal method was used to prepare sodium manganese iron phosphate NMFP. • 3D-NMFP dandelion sphere-like particles were obtained at 220 °C after 6 h. • Increasing reaction time leads to the enhancement of the crystallinity and crystal stabilility of NMFP. • The growth of the particle size and change of morphology are correlated to the reaction time. • EC performance of NMFP powders were greatly affected by the synthesis conditions.

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

EBSD analysis of surface and bulk microstructure evolution during interrupted tensile testing of a Fe-19Cr-12Ni alloy

Highlights: • Similar deformation structures are obtained for surface and bulk grains. • A lower strain is needed for twinning in surface grains than in bulk grains. • A reduced ability to cross-slip due to low SFE leads to an increasing LAB density. • Twinning reduces the dislocation slip length. • High strain-hardening rate is maintained up to high strains. - Abstract: The microstructure evolution in both surface and bulk grains in a pure Fe-19Cr-12Ni alloy has been analyzed using electron backscatter diffraction after tensile testing interrupted at different strains. Surface grains were studied during in situ tensile testing performed in a scanning electron microscope, whereas bulk grains were studied after conventional tensile testing. The evolution of the deformation structure in surface and bulk grains displays a strong resemblance but the strain needed to obtain a similar deformation structure is lower in the case of surface grains. Both slip and twinning are observed to be important deformation mechanisms, whereas deformation-induced martensite formation is of minor importance. Since the stacking fault energy (SFE) is low, ~17 mJ/m{sup 2}, dynamic recovery by cross slip of un-dissociated dislocations is unfavorable. This reduces the annihilation of dislocations which in turn leads to a significant increase of low angle boundaries with increasing strain. The low SFE also favors formation of deformation twins which reduces the slip distance, leading to a hardening similar to the Hall-Petch relation. The combination of a low ability for cross-slip and a reduced slip distance caused by twinning is concluded to be the main reason for maintaining a high strain-hardening rate up to strains close to necking.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Interfacial diffusion reactions and mechanical properties of Ti3Al/Ni-based superalloy joints brazed with AgCuPd filler metal

Highlights: • Ti{sub 3}Al alloy to Ni-based superalloy was successfully brazed using Ag-21Cu-25Pd filler metal. • Phases TiPd (fcc), Ti{sub 3}Pd{sub 5} (bct) and AlPd (hcp) formed within the Ti{sub 3}Al/Ni-based superalloy joint. • Diffusion behavior of elements and its influence on joint interfacial microstructure were revealed. • A formation model of interfacial microstructure has been established. • The joint tensile strength at room temperature reached 404MPa, and the strength of 212MPa was maintained at 773 K. - Abstract: Dissimilar joining of a Ti{sub 3}Al-based alloy to a Ni-based superalloy has been conducted using Ag-21Cu-25Pd filler metal. The joint microstructures were analyzed using SEM, EPMA, XRD and TEM. The reaction behaviors between different elements were discussed. Due to the strong affinity, element Pd mainly reacted with Ti{sub 3}Al substrate and formed intermetallic compounds of TiPd, Ti{sub 3}Pd{sub 5} and AlPd. Elements Ni and Ti reacted with each other and caused the formation of Ni{sub 3}Ti in the centre of the joint. Owing to the diffusion effect, element Ag was enriched in the joint central area as (Ag,Cu){sub ss}. With the prolonging of the brazing time varying from 3 min to 15 min at 1253 K, the tensile strength of the joint firstly increased and then decreased. The joints brazed at 1253 K for 10 min presented the maximum strength of 404 MPa at room temperature, and the joint strength of 212 MPa was maintained at 773 K. The total fracture surface covered the most of the reaction zones from the (Ag,Cu){sub ss} to the diffusion effect zone at the Ti{sub 3}Al side.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modeling deformation and failure in AlSi-polyester abradable sealcoating material using microstructure-based finite element simulation

A plasma-sprayed aluminum-silicon (AlSi)/polyester coating is applied in modern gas turbine engines as an abradable sealcoating to maintain tight clearances between the rotating blades and the static casing. While running the engine, the rotating blades “rub” with the abradable coating, which results in extreme strain rate (up to 10 6 ) dynamics and a high-temperature environment. Due to the difficulty of collecting direct measurements, predictive computational models are important for analyzing the deformation and failure of the abradable material, to help meet the design target of avoiding damage to the blade tip and maintaining high fuel efficiency. In this research, a microstructure-based finite element (FE) computational model was developed to capture the complex mechanical behavior of the AlSi/polyester microstructure. The model is based on a virtual representative-volume-element (RVE) of a metal-polymer microstructure, reconstructed from x-ray computed tomography. It models the plastic deformation of, and damage to, each AlSi and polyester constituents, as well as the failure at their interface. The model was calibrated and validated with uniaxial tension and compression experiments, conducted at two temperatures (298 K and 533 K) at an applied strain rate of 10 3 - 10 4 s -1 . The material exhibited strongly asymmetric tension-compression behavior and a sensitivity to temperature, which was well captured by the model. The model was further applied to investigate changes in mechanical behavior due to variations in constituents’ volume fractions, which provides guidance to the microstructural design of AlSi/polyester abradable materials. The model is expected to facilitate the development of improved abradable materials by bypassing the conventional trial-and-error approach and extensive testing requirements.

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

Effect of calcination temperature on structural and photocatalyst properties of nanofibers prepared from low-cost natural ilmenite mineral by simple hydrothermal method

Graphical abstract: - Highlights: • Nanofibers were prepared from low-cost ilmenite mineral via simple hydrothermal. • High photocatalyst nanofibers were prepared via post heat treatment method. • The nanofibers calcined at 100–700 °C for 2 h maintained nanofiber structure. • The calcined nanofibers at 400 °C showed the highest photocatalytic activity. - Abstract: Titanate nanofibers were synthesized via the hydrothermal method (120 °C for 72 h) using natural ilmenite mineral (FeTiO{sub 3}) as the starting material. The samples were characterized by X-ray diffraction (XRD), X-ray fluorescent (XRF), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and Brunauer–Emmett–Teller (BET) for specific surface area. The nanofibers were 20–90 nm in diameter and 2–7 μm in length. The as-synthesized nanofibers calcined at 300–400 °C showed TiO{sub 2} (B) whereas the nanofibers calcined at 500 °C revealed a mixture of two phases of TiO{sub 2} (B) and anatase. The nanofibers calcined at high temperature of 600–1000 °C showed a mixture of tri-crystalline of anatase, rutile, and Fe{sub 2}O{sub 3}. The rutile phase increased with increasing calcination temperature. The nanofibers calcined at 300–700 °C maintained their structure while the morphology of the nanofibers calcined at 800–1000 °C transformed into submicron rod-like structure. This increase of calcination temperature led to the phase transformation from thermodynamically metastable anatase to the most stable form of rutile phase. The crystallite size of prepared samples increased with increasing calcination temperature. Interestingly, with increasing calcination temperature, the absorption edge of the prepared samples shows an obvious shift to visible light region due to the change of crystallite phase and increased crystallite size. Therefore, the band gap energy of the prepared samples became narrower with increasing calcination temperature. Furthermore, the photocatalytic activity of the nanofibers calcined at 400 °C for 2 h was found to be not merely higher than those of the commercially available TiO{sub 2} nanoparticles powders (P-25, JRC-01, and JRC-03) but also the highest of all the samples in this study.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Preparation and characterization of bifunctional dendrimer modified Fe{sub 3}O{sub 4}/CdTe nanoparticles with both luminescent and superparamagnetic properties

Highlights: • The fluorescent superparamagnetic dendrimeric Fe{sub 3}O{sub 4}/CdTe nanoparticles are synthesized in this paper. • The synthesized nanocomposites maintain excellent magnetic properties. • The synthesized nanocomposites maintain highly luminescent markers with narrow emission bands. - Abstract: Magnetic nanoparticles Fe{sub 3}O{sub 4} were prepared by hydrothermal coprecipitation of ferric and ferrous ions using NaOH. The surface modification of Fe{sub 3}O{sub 4} nanoparticle by dendrimers has rendered the nanoparticle surface with enriched amine groups which facilitated the adsorption and conjugation of thioglycolic acid (TGA) modified CdTe quantum dots to form a stable hybrid nanostructure. Three generations (first generation: G0F, second generation: G1F, third generation: G3F) of bifunctional dendrimeric Fe{sub 3}O{sub 4}/CdTe nanoparticles were successfully prepared using this technique and characterized by microscopy. The optical and magnetic properties of the dendrimeric Fe{sub 3}O{sub 4}/CdTe nanoparticle were also investigated. The microscopic study reveals 3 different sizes for 3 generations, 16 nm (G0F), 31 nm (G1F) and 47 nm (G3F). Among three generations of nanoparticles, the G1F has the best optical property with a luminescent quantum yield of 25.6% and the G0F has the best magnetic property with a saturation magnetization of 19.3 emμ/g.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Electrochemical properties of Sn-based nanopowders synthesized by a pulsed wire evaporation method and effect of binder coating

Highlights: • Sn-based nanoparticles are fabricated by using the pulsed wire evaporation method. • The electrodes are prepared by mixing the graphene and coating the surface. • Coating the surface of electrode is used with brushing of simple and facile method. • The electrochemical measurements are performed with galvanostatic experiments. • The coating electrode maintains capacity nearly of 501 mAh g{sup −1} up to 100 cycles. - Abstract: Sn-based nanoparticles are prepared with the O{sub 2} concentrations in chamber of Ar atmosphere (by v/v) by using the pulsed wire evaporation (PWE) method. The prepared electrodes are only Sn-based powder electrode, its binder coating electrode and Sn-based powder/graphene nanocomposite electrode. Morphology and structure of the synthesized powders and electrodes are investigated with a field emission scanning electron microscope (FE-SEM) and an X-ray diffraction (XRD) analysis. The electrochemical measurements were performed with galvanostatic cycling experiments using a coin type cell of CR2032 (Ø20, T3.2 mm). The binder coating electrode is superior to others and maintains delithiation capacity nearly of 501 mAh g{sup −1} as 58.3% of first delithiation capacity at 0.2 C-rate up to 100 cycles.

36 MATERIALS SCIENCE↗