Structural stability and electronic properties of Ba2MIrO6 (M = La, Y) by first principles

We investigate the structural stability and electronic properties of ordered perovskite-type compounds Ba2MIrO6 (M = La, Y) by use of density functional theory. Cubic (Fm-3m), rhombohedral (R-3) and monoclinic (P2(1)/n) phases are considered for each compound. It was found that the most energetically stable phase for Ba2YIrO6 and Ba2LaIrO6 is P2(1)/n andR-3, respectively. It is also interesting to find that Ba2YIrO6 in R-3 phase, which was not reported in experiment, has a slightly lower energy than experimentally observed cubic Fm-3m phase.

Electrochemical Hydrogen Storage in Ti1.6V0.4Ni1-xCox Icosahedral Quasicrystalline Alloys

The discovery of the icosahedral phase (i-phase) in rapidly quenched Ti1.6V0.4Ni1-xCox (x=0.02-01) alloys is described herein. The i-phase occurs in a similar amount relative to the coexisting beta Ti phase. The electron diffraction patterns show the distinct spot anisotropy, indicating that the i-phase is metastable. The electrochemical hydrogen storage performance of these five alloy electrodes are also reported herein. The hydrogen desorption of nonelectrochemical recombination in the cyclic voltammetric (CV) response exhibits the demand for electrocatalytic activity improvement.

Microstructure and mechanical properties of high performance Mg-Gd based alloys

The Mg-12Gd-4Y-2Nd-0.3Zn-0.6Zr (wt.%) alloy was prepared by casting technology, and the structure, age hardening behavior and mechanical properties of the alloy have been investigated. The results demonstrated that the alloy was composed of alpha-Mg matrix, a lot of dispersed Mg24RE5 (RE = Gd/Y/Nd) and Mg5RE precipitates in the as-cast and the T6 state alloys. The alloy exhibited remarkable age hardening response and excellent mechanical properties from room temperature (RT) to 300 degrees C by optimum solid solution and aging conditions. The ultimate tensile strength.

Microstructures and mechanical properties of as-cast Mg-5Y-3Nd-Zr-xGd (x=0, 2 and 4 wt.%) alloys

Mg-5Y-3Nd-0.6Zr-xGd (x = 0, 2 and 4 wt.%) alloys were prepared by metal mould casting technique, the structures and mechanical properties were investigated. The alloys were mainly composed of alpha-Mg solid solution and beta-phase. With increasing Gd content, Mg5RE phase increased and the grain was refined. The Mg-5Y-3Nd-2Gd-0.6Zr alloy exhibited highest ultimate tensile strength and Mg-5Y-3Nd-0.6Zr alloy showed highest yield strength at room temperature. With increasing amount of Gd, the thermal resistance was improved. The Mg-5Y-3Nd-4Gd-0.6Zr alloy exhibited highest UTS and YS at 250 degrees C, they were about 1.27 times higher than those of Gd-free alloy, which was mainly attributed to the increase of the beta-phase and Mg5RE strengthening phase.

Effect of Zn concentration on the microstructures and mechanical properties of extruded Mg-7Y-4Gd-0.4Zr alloys

Microstructures and mechanical properties of the Mg-7Y-4Gd-xZn-0.4Zr (x = 0.5, 1.5, 3, and 5 wt.%) alloys in the as-cast, as-extruded, and peak-aged conditions have been investigated by using optical microscopy, scanning electron microscope, X-ray diffraction, and transmission electron microscopy. It is found that the peak-aged Mg-7Y-4Gd-1.5Zn-0.4Zr alloys have the highest strength after aging at 220 A degrees C. The highest ultimate tensile strength and yield tensile strength are 418 and 320 MPa, respectively. The addition of 1.5 wt.% Zn to the based alloys results in a greater aging effect and better mechanical properties at both room and elevated temperatures. The improved mechanical properties are mainly ascribed to both a fine beta' phase and a long periodic stacking-ordered structure, which coexist together in the peak-aged alloys.

Extended application of edge-to-edge matching model to HCP/HCP (alpha-Mg/MgZn2) system in magnesium alloys

In the present work, the edge-to-edge matching model has been introduced to predict the orientation relationships (OR) between the MgZn2 phase which has hexagonal close packed (HCP) structure and the HCP a-Mg matrix. Based on the crystal structures and lattice parameters only, the model has predicted the two most preferred ORs and they are: (1) [1 1 2 3](alpha-Mg) vertical bar vertical bar]1 1 2 3](alpha-Mg), (0 0 0 1)(alpha-Mg) 0.27 degrees from (0 0 0 1)(MgZn2), (1 0 1 1)(alpha-Mg) 26.18 degrees from (1 1 2 2)(MgZn2), (2) [1 0 1 0](alpha-Mg),vertical bar vertical bar[1 1 2 0](MgZn2), (0 0 0 1)(alpha-Mg) vertical bar vertical bar(0 0 0 1)(MgZn2), (1 0 1 1)(alpha-Mg) 3.28 degrees from ( 1 1 2 2)(MgZn2). Four experimental ORs have been reported in the alpha-Mg/MgZn2 system, and the most frequently reported one is ideally the OR (2). The other three experimental ORs are near versions of the OR (2). The habit plane of the OR (2) has been predicted and it agrees well with the experimental results.

Microstructures and properties of Mg-7Gd alloy containing Y

Mg-7 mass%Gd-x mass%Y (x = 0, 1, 3 and 5) alloys were prepared by casting method, and the microstructures, age hardening behavior and mechanical properties have been investigated. The results show that the addition of Y to the binary Mg-7Gd alloy could reduce the grain size of the as-cast alloys, and enhance the age hardening response and improve mechanical properties during the investigated temperature range. The Mg-7Gd-5Y alloy exhibits maximum ultimate tensile strength and yield strength at peak hardness, and the values are 258 and 167 MPa at room temperature, and 212 and 140 MPa at 250 degrees C, respectively, which is about 1.8 times as high as the Mg-7Gd binary alloy. When x is more than 3, the amount of Mg-5 (Gd,Y) phase is observed at the peak hardness of aged alloys. The significant improvement of the tensile strength at peak hardness is mainly attributed to the fine dispersion of the beta-Mg-5(Gd,Y) precipitate.

Microstructures and mechanical properties of Mg-8Gd-0.6Zr-xNd (x=0, 1, 2 and 3 mass%) alloys

Mg-8Gd-0.6Zr-xNd (x = 0, 1, 2 and 3 mass%) alloys were prepared by metal mould casting method, and the microstructures, age hardening responses and mechanical properties have been investigated. The microhardness of the as-cast alloys is increased with increasing Nd content. The age hardening behavior and mechanical properties are enhanced significantly by adding Nd element. The peak ageing hardness of the Mg-8Gd-0.6Zr-3Nd alloy is 103, it is about 1.3 times more than that of the Mg-8Gd-0.6Zr alloy. The aged Mg-8Gd-0.6Zr-3Nd alloy exhibits maximum ultimate tensile strength and yield strength, and the values are 271 and 205 MPa at room temperature, 205 MPa and 150 MPa at 250 degrees C, respectively. Which are about 2 times higher than those of Mg-8Gd-0.6Zr alloy. The improved hardness and strength are mainly attributed to the fine dispersiveness Of Mg5RE and Mg12RE precipitates in the alloy.

Study on the structure change and oxygen vacation shift for Ce1-xSmxO2-y solid solution

A series of solid electrolytes Ce1-xSmxO2-y (x=0similar to0.6) were prepared by sol-gel method. XRD measurement showed that single-phase solid solution was formed in all investigated ranges at 160 degreesC, which is a significantly lower synthesis temperature compared to traditional solid state reaction. High temperature X-ray, ESR, and Raman scattering were used to characterize the samples. ESR measurement showed that ESR with sample irradiated by high-energy particle is an effective way to study the defect structure. These changes in the Raman spectrum are attributed to O vacancies, which are introduced into the lattice when tetravalent Ce4+ is substituted by trivalent Sm3+.

A STUDY ON THE LUMINESCENCE PROPERTIES OF EU3+ AND DY3+ IN M(2)RE(8)(SIO4)(6)O-2 (M=MG, CA RE=Y, GD, LA)

In this paper, the luminescence properties of Eu3+ and Dy3+ in the oxyapatites M(2)RE(8)(SiO4)(6)O-2 (M=Mg, Ca; RE=Y, Gd, La) were studied. The spectral characters of Eu3+ were discussed in relation to the crystal structure. The dependence of the red-to-orange intensity ratio and the position of the charge transfer band of Eu3+ and the yellow-to-blue intensity ratio of Dy3+ together with their fluorescence intensities (I-R for Eu3+ and I-Y for Dy3+) On the M(2+) and the substitution of BO45- and PO43- for SiO44- was discussed. Finally, the concentration quenching of Dy3+ luminescence was reported.

THE YELLOW-TO-BLUE INTENSITY RATION (Y/B) OF DY-3+ EMISSION

Various borates, vanadates, niobates, antimonates, titanates, zirconates and CaS doped with Dy3+ were prepared. Factors which have an effect on the yellow-to-blue intensity ratio (Y/B) of Dy3+ emission are reported. Y/B increases with decreasing Z/r or electronegativity of the next-neighbour element M in the complex oxides Dy-O-M. The greater the degree of covalency between Dy3+ and O2-, the greater Y/B is. When Dy3+ is located at a site with an inverse centre and high symmetry, Dy3+ displays no luminescence. It seems that Y/B of Dy3+ located at a site deviated from an inverse centre is greater than that of Dy3+ located at a site without an inverse centre. Y/B does not vary much with the variation in concentration of Dy3+ when Dy3+ is substituted for an element with the same valency, but it does depend on the concentration of Dy3+ when Dy3+ is substituted for an element with a different valency in the matrix, because defects are formed in this case.

INVESTIGATION OF THE ELECTRICAL AND MAGNETIC-PROPERTIES OF YSR2-XCAXV3O9-Y

All the members of the solid solution of YSr2-xCaxV3O9-y have the orthorhombic symmetry. Their electrical and magnetic properties have been studied. The magnetic susceptibility and electrical resistivity increase gradually with x. The system shows paramagnetic behavior both at 300 K and at 77 K. It is shown that a change of valence state of vanadium obviously affects the electrical and magnetic properties of the solid solution.

A Phase-field Model for Computer Simulation of Lamellar Structure Formation in y-TiAI

In the present paper, a phase-field model is developed to simulate the formation and evolution of lamellar microstructure in γ-TiAl alloys. The mechanism of formation of TiAl lamellae proposed by Denquin and Naka is incorporated into the model. The model describes the formation and evolution of the face-centered cubic (fcc) stacking lamellar zone followed by the subsequent appearance and growth of the γ-phase, involving both the chemical composition change by atom transfer and the ordering of the fcc lattice. The thermodynamics of the model system and the interaction between the displacive and diffusional transformations are described by a non-equilibrium free energy formulated as a function of concentration and structural order parameter fields. The long-range elastic interactions, arising from the lattice misfit between the α, fcc (A1) and the various orientation variants of the γ-phase are taken into account by incorporating of the elastic strain energy into the total free energy. Simulation studies based on the model successfully predicted some essential features of the lamellar structure. It is found that the formation and evolution of the lamellar structure are predominantly controlled by the minimization of the elastic energy of the interfaces between the different fcc stacking groups, low-symmetry product phase γ and the high-symmetry α-phase, as well as between the various orientation variants of the product phase.

Current-induced transition in atomic-sized contacts of metallic alloys

We have measured conductance histograms of atomic point contacts made from the noble-transition-metal alloys CuNi, AgPd, and AuPt for a concentration ratio of 1:1. For all alloys these histograms at low-bias voltage (below 300 mV) resemble those of the noble metals, whereas at high bias (above 300 mV) they resemble those of the transition metals. We interpret this effect as a change in the composition of the point contact with bias voltage. We discuss possible explanations in terms of electromigration and differential diffusion induced by current heating.