First principles based predictions of the toughness of a metal/oxide interface

We describe a first-principles-based strategy to predict the macroscopic toughness of a gamma-Ni(Al)/alpha-Al2O3 interface. Density functional theory calculations are used to ascertain energy changes upon displacing the two materials adjacent to the interface, with relaxation conducted over all atoms located within adjoining rows. Traction/displacernent curves are obtained from derivatives of the energy. Calculations are performed in mode I (opening), mode II (shear) and at a phase angle of 45 degrees. The shear calculations are conducted for displacements along < 110 > and < 112 > of the Ni lattice. A generalized interface potential function is used to characterize the results. Initial fitting to both the shear and normal stress results is required to calibrate the unknowns. Thereafter, consistency is established by using the potential to predict other traction quantities. The potential is incorporated as a traction/displacement function within a cohesive zone model and used to predict the steady-state toughness of the interface. For this purpose, the plasticity of the Ni alloy must be known, including the plasticity length scale. Measurements obtained for a gamma-Ni superalloy are used and the toughness predicted over the full range of mode mixity. Additional results for a range of alloys are used to demonstrate the influences of yield strength and length scale.

First principles based predictions of the toughness of a metal/oxide interface

We describe a first-principles-based strategy to predict the macroscopic toughness of a gamma-Ni(Al)/alpha-Al2O3 interface. Density functional theory calculations are used to ascertain energy changes upon displacing the two materials adjacent to the interface, with relaxation conducted over all atoms located within adjoining rows. Traction/displacernent curves are obtained from derivatives of the energy. Calculations are performed in mode I (opening), mode II (shear) and at a phase angle of 45 degrees. The shear calculations are conducted for displacements along < 110 > and < 112 > of the Ni lattice. A generalized interface potential function is used to characterize the results. Initial fitting to both the shear and normal stress results is required to calibrate the unknowns. Thereafter, consistency is established by using the potential to predict other traction quantities. The potential is incorporated as a traction/displacement function within a cohesive zone model and used to predict the steady-state toughness of the interface. For this purpose, the plasticity of the Ni alloy must be known, including the plasticity length scale. Measurements obtained for a gamma-Ni superalloy are used and the toughness predicted over the full range of mode mixity. Additional results for a range of alloys are used to demonstrate the influences of yield strength and length scale.

Synthesis and characterization of carbon black supported Pt-Ru alloy as a model catalyst for fuel cells

A set of bimetallic Pt-Ru catalysts prepared by co-impregnation of carbon black with ruthenium(III) chloride hydrate and hydrogen hexachloroplatinate(IV) hydrate were investigated by temperature-programmed reduction (TPR), chemisorption of hydrogen, transmission electron microscopy (TEM), microcalorimetry of adsorbed CO and a structure-sensitive reaction (n-hexane conversion). The results showed that the volumetric capacities for CO and H-2 adsorption is influenced in the bimetallic Pt-Ru catalysts by the formation of a Pt-Ru alloy. The n-hexane reaction revealed that the reaction mechanism for the pure Pt catalyst mainly occurs via cyclic isomerization and aromatization due to the presence of bigger Pt surface ensembles, whereas the Pt-Ru catalysts exhibited predominantly bond-shift isomerization by the diluting effect of Ru metal addition. The differential heats of CO chemisorption on Pt-Ru catalysts fell between the two monometallic Pt and Ru catalysts extremes. (C) 2004 Elsevier B.V. All rights reserved.

Investigation on the microstructure and mechanical properties of a cast Mg–6Zn–5Al–4RE alloy

Mg-6Zn-5Al-4RE (RE = Mischmetal, mass%) alloy was prepared by metal mould casting method. The microstructure and mechanical properties of the as-cast and heat-treated alloys were investigated

Effects of cerium on the microstructure and mechanical properties of Mg–20Zn–8Al alloy

Mg-20Zn-8Al-xCe(x=0-2 wt.%) alloys were prepared by metal mould casting method, the effects of Ce on the microstructure and mechanical properties of the alloys were investigated. The results showed that the dendrite as well as gram size were refined by the addition of Ce, and the best refinement was obtained in 1.39% Ce containing alloy.

Research progress on noble metal composite nanoparticles

Noble metal composite nanoparticles, as attractive building blocks of advanced functional materials, have received enormous attentions due to their specific optical, electronic and catalytic properties that are distant from those of the corresponding monometal nanoparticles. Such materials have important applications in such areas as sensors, optical materials, catalysis and biology, and developed into an increasingly important research area in nanomaterials science. This article reviews the recent progress in the synthesis, properties, and applications of noble metal composite nanoparticles with core-shell, heterostructure, and alloy structure.

Carbon-supported Pd nanocatalyst modified by non-metal phosphorus for the oxygen reduction reaction

A carbon-supported palladium catalyst modified by non-metal phosphorus(PdP/C) has been developed as an oxygen reduction catalyst for direct methanol fuel cells.The PdP/C catalyst was prepared by the sodium hypophosphite reduction method. The as-prepared Pd nanoparticles have a narrow size distribution with an average diameter of 2 nm. Energy dispersive X-ray analysis (EDX), X-ray photoelectron spectroscopy (XPS), and X-ray diffraction (XRD) results indicate that P enters into the crystal lattice of Pd and forms an alloy.

Microstructure and mechanical properties of Mg-4Al-4Nd-0.5Zn-0.3Mn alloy

Mg-4Al-4Nd-0.5Zn-0.3Mn alloy was prepared by metal mould casting method. Microstructure, aging behavior, mechanical properties and fracture morphology of the alloy were investigated. The results showed that alpha-Mg, Al-11 Nd-3, Al2Nd and Mg-32(Al,Zn)(49) phases were the main phases of the as-cast alloy. And the long rod-like Al-11 Nd-3 phase was decomposed to granular Al2Nd through T6 heat treatment. The tensile strength was also enhanced by T6 treatment. The yield strength was increased by 17% and 21% at RT and 150 degrees C, respectively. It was mainly because that the precipitates were refined through T6 treatment and this became more benefit to hinder dislocations slipping.

Preparation and characterization of As-cast and hot-rolled Mg-3Al-0.5Mn-0.5Zn-1MM alloy

Mg-3Al-0.5Mn-0.5Zn-1MM alloy was prepared by metal mould casting method. The as-cast ingot was homogenized and then hot-rolled at 673 K with total thickness reduction of 65%. Microstructure and mechanical properties of the as-cast and hot-rolled samples were investigated. The results showed that the as-cast sample mainly consisted of alpha-Mg, beta-Mg17Al12, Al10Ce2Mn7, and Al11RE3 (RE = La and Ce) phases. The average grain size of the sample homogenized at 673 K was about 240 gm, and it was greatly refined to about 7 mu m by dynamic recrystallization for the hot-rolled sample.

Effect of La-Mg-based alloy addition on structure and electrochemical characteristics of Ti0.10Zr0.15V0.35Cr0.10Ni0.30 hydrogen storage alloy

Effect of La-Mg-based alloy (AB(5)) addition on Structure and electrochemical characteristics of Ti0.10Zr0.15V0.35Cr0.10Ni0.30 hydrogen storage alloy has been investigated systematically. XRD shows that the matrix phase structure is not changed after adding AB(5) alloy, however, the amount of the secondary phase increases with increasing AB(5) alloy content. The electrochemical measurements show that the plateau pressure Ti0.10Zr0.15V0.35Cr0.10Ni0.30 + x% La0.85Mg0.25Ni4.5Co0.35Al0.15 (X = 0, 1, 5, 10, 20) hydrogen storage alloys increase with increasing x, and the width of the pressure plateau first increases when x increases from 0 to 5 and then decreases as x increases further, and the maximum discharge capacity changes in the same trend.

Effect of AB(5) alloy on Ti0.10Zr0.15V0.35Cr0.10Ni0.30 hydrogen storage alloy

The structure and electrochemical characteristics of melted composite Ti0.10Zr0.15V0.35Cr0.10Ni0.30 + x% LaNi4Al0.4Mn0.3Co0.3 (x = 0, 1, 5) hydrogen storage alloys have been investigated systematically. XRD shows that though the main phase of the matrix alloy remains unchanged after LaNi4Al0.4Mn0.3Co0.3 alloy is added, a new specimen is formed. The amount of the new specimen increases with increasing x. SEM-EDS analysis indicates that the V-based solid solution phase is mainly composed of V, Cr and Ni; C14 Laves phase is mainly composed of Ni, Zr and V; the new specimen containing La is mainly composed of Zr, V and Ni. The electrochemical measurements suggest that the activation performance, the low temperature discharge ability, the high rate discharge ability and the cyclic stability of composite alloy electrodes increase greatly with the growth of x.

Effect of substitution of chromium for nickel on structure and electrochemical characteristic of Ti0.26Zr0.07V0.24Mn0.1Ni0.33 multi-phase hydrogen storage alloy

Ti-Zr-V-Mn-Ni-based multi-component alloys demonstrate high discharge capacity in KOH electrolyte. However, the drastic decrease in their discharge capacities makes them unsuitable for use as negative electrode material in the Ni/MH battery. In present work, Ni is partially replaced by Cr in the Ti-Zr-V-Mn-Ni-based alloys to improve their cycle life. The effects of Cr substitution on microstructures and the electrochemical characteristics of the alloys are investigated. It is found that Cr substitution is very effective to improve the cyclic durability of the alloys although the discharge capacity decreases with changing x from 0.05 to 0.20. Some kinetic performances have been also investigated using electrochemical impedance spectroscopy (EIS) and potentiostatic discharge technique.

Effects of cerium on the microstructure and mechanical properties of Mg-20Zn-8Al alloy

Mg-20Zn-8Al-xCe(x=0-2 wt.%) alloys were prepared by metal mould casting method, the effects of Ce on the microstructure and mechanical properties of the alloys were investigated. The results showed that the dendrite as well as gram size were refined by the addition of Ce, and the best refinement was obtained in 1.39% Ce containing alloy. The main phases in the as cast alloys were alpha-Mg and tau-Mg-32 (Al, Zn)(49), and Al4Ce phase was found in the alloys contained more than 1.39% Ce. The addition of Ce improved the mechanical properties of the alloys. The strengthening mechanism was attributed to grain refinement and compound reinforced.

The mechanical properties of magnesium matrix composites reinforced with 10 wt.% W14Al86 alloy particles

The Mg-based metal matrix composite reinforced by 10 wt.% W14Al86 alloy particles has been prepared by mechanical alloying and press-forming process. X-ray diffraction studies confirm the formation of the composite. Microstructure characterization of the samples reveals the uniform distribution of fine W14Al86 alloy. Mechanical properties characterization revealed that the reinforcement of W14Al86 alloy lead to a significant increase in hardness and tensile strength of Mg and AZ91.

Crystallization of mechanically alloyed amorphous W-Mg alloy under high pressure

Pure metal powder mixtures of W and Mg at the desired composition were milled in conventional high-energy ball mill, and amorphous alloy W50Mg50 was obtained after milling for 20 h. The structure evolution of elemental powder mixtures was studied following milling and subsequent high pressure and high temperature treatment. The amorphous alloy transform into a nanocrystalline material below 1050 degreesC at 4.0 GPa. On increasing the temperature, it transforms into a mixture of several new crystal phases under high-pressure condition. It also found that both mechanical alloying and high pressure treatment are the two necessary processes to form the nanocrystalline and the new phases.