Electronic structures of wurtzite ZnO, BeO, MgO and p-type doping in Zn1-xYxO (Y = Mg, Be)

Using the density function theory within the generalized gradient approximation, the band structures of wurtzite ZnO, BeO and MgO have been calculated. The effective-mass parameters are fitted using the calculated eigenvalues. The Dresselhaus spin-orbit effect appears in the k[1 00] direction, and is zero in the high symmetry direction k[00 1]. The orderings of valence band split by the crystal-field and spin-orbit coupling in wurtzite ZnO, BeO and MgO are identified by analyzing the wave function characters calculated by projecting the wave functions onto p-state in the spherical harmonics. For wurtzite ZnO, the ordering of valence band is Still Gamma(7) > Gamma(9) > Gamma(7) due to the negative spin-orbit coupling splitting energy and the positive crystal-field splitting energy. Thus, the Thomas' conclusion is confirmed. For wurtzite BeO and MgO, although their orderings of valence bands are Gamma(7) > Gamma(9) > Gamma(7) too, the origins of their orderings are different from that of wurtzite ZnO. Zn1-x,YxO (Y = Mg, Be) doped with N and P atoms have been studied using first-principles method. The calculated results show that N atom doped in Zn1-x BexO has more shallow acceptor energy level with increasing the concentration of Be atom. (C) 2008 Elsevier B.V. All rights reserved.

Mg acceptor energy levels in AlxInyGa1-x-yN quaternary alloys: An approach to overcome the p-type doping bottleneck in nitrides

The Mg-Ga acceptor energy levels in GaN and random Al8In4Ga20N32 quaternary alloys are calculated using the first-principles band-structure method. We show that due to wave function localization, the MgGa acceptor energy level in the alloy is significantly lower than that of GaN, although the two materials have nearly identical band gaps. Our study demonstrates that forming AlxInyGa1-x-yN quaternary alloys can be a useful approach to lower acceptor ionization energy in the nitrides and thus provides an approach to overcome the p-type doping difficulty in the nitride system.

Effect on nitrogen acceptor as Mg is alloyed into ZnO

Our Raman measurement indicates that the intensity of the peaks (510 and 645 cm(-1)) related to nitrogen concentration is enhanced in MgZnO compared with that in ZnO. Using first-principles band structure methods, we calculated the formation energy and transition energy level for nitrogen acceptor in ZnO and random MgxZn1-xO (with x=0.25) alloy. Our calculations show that the incorporation of nitrogen can be enhanced as Mg is alloyed into ZnO, which agrees with our experiments. The acceptor energy level deeper in the alloy ascribes to the downward shift of the valence-band maximum edge in the presence of magnesium. (c) 2008 American Institute of Physics.

Microstructure and mechanical properties of Mg-12.3Zn-5.8Y-1.4Al alloy

Microstructure and mechanical properties of as-cast and heat-treated Mg-12.3Zn-5.8Y-1.4Al (ZYA1261) alloy were investigated. The phase compositions of the as-cast alloy are alpha-Mg, Mg3YZn6 (I-phase), Mg(3)y(2)Zn(3) (W-phase), Mg12YZn (Z-phase), Mg24Y5, MgZn and a small quantity of Al-containing phase.

Microstructure and mechanical property of Mg-8.31Gd-1.12Dy-0.38Zr alloy

The Mg-8.31Gd-1.12Dy-0.38Zr (mass%) alloy was prepared by casting technology, and the microstructure, age hardening behavior and mechanical property have been investigated. It is noted that the alpha-Mg and the different Mg-RE (RE = Gd/Dy) compounds are subsistent in the as-cast and annealed state samples. The age hardening behavior is observed during the investigated temperature range, and the alloy exhibits high Vickers hardness, excellent ultimate tensile strength and yield strength at peak hardness.

Influences of Gd on the microstructure and strength of Mg-4.5Zn alloy

Microstructure and mechanical properties of peak-aged Mg-4.5Zn-xGd (x=0, 0.5, 1.0 and 1.5 wt.%) alloys have been investigated. The results showed that the grain size of the alloys was refined gradually with increasing Gd. Mg5Gd and Mg3Gd2Zn3 phases were found in the Gd-containing alloys. The strengths were greatly improved with Gd additions, and the highest strength level was obtained in the Mg-4.5Zn-1.5Gd alloy, in which the ultimate tensile strength and yield strength were 231 MPa and 113 MPa, respectively.

Age hardening and mechanical properties of Mg-Gd-Er alloy

The Mg-8Gd-0.6Zr-xEr (x = 1, 3 and 5 mass%) alloys were prepared by casting technology, and the microstructures, age hardening behaviors and mechanical properties of alloys have been investigated. Microstructures of the alloys are characterized by the presence of rosette-shaped equiaxed grains. The age hardening behaviors and the tensile properties are enhanced by adding Er element. The maximum aged hardness of Mg-8Gd-0.6Zr-5Er alloy is 97, it is nearly 1.24 times higher than that of Er-free alloy.

Effect of Nd on the microstructure, mechanical properties and corrosion behavior of die-cast Mg-4Al-based alloy

Die-cast Mg-4Al-0.4Mn-xNd(x = 0, 1, 2, 4 and 6 wt.%) magnesium alloys were prepared successfully and influences of Nd on the microstructure, mechanical properties and corrosion behavior of the Mg-4Al-0.4Mn alloy have been investigated. The results showed that with the addition of Nd binary Al2Nd phase and Al11Nd3 phase. which mainly aggregated along the grain boundaries, were formed, and the relative ratio of above two phases was in correlation with the Nd content in the alloy. Meanwhile, the grain sizes were greatly reduced with the increasing Nd content. It was found that due to the addition of Nd both the tensile properties and corrosion resistance were improved substantially.

Structure and mechanical properties of extruded Mg-Gd based alloy sheet

The Mg-8Gd-2Y-1Nd-0.3Zn-0.6Zr (wt.%) alloy sheet was prepared by hot extrusion technique, and the structure and mechanical properties of the extruded alloy were investigated. The results show that the alloy in different states is mainly composed of alpha-Mg solid solution and secondary phases of Mg5RE and Mg24RE5 (RE = Gd, Y and Nd). At aging temperatures from 200 degrees C to 300 degrees C the alloy exhibits obvious age-hardening response. Great improvement of mechanical properties is observed in the peak-aged state alloy (aged at 200 degrees C for 60 h), the ultimate tensile strength (sigma(b)), tensile yield strength (sigma(0.2)) and elongation (epsilon) are 376 MPa, 270 MPa and 14.2% at room temperature (RT), and 206 MPa. 153 MPa and 25.4% at 300 degrees C, respectively, the alloy exhibits high thermal stability.

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.

Structure stability and strengthening mechanism of die-cast Mg-Gd-Dy based alloy

Mg-8Gd-1Dy-0.3Zn (wt.%) alloy was prepared by high-pressure die-casting technique. The thermal stability, mechanical properties at temperature range from room temperature to 573 K and strengthening mechanism was investigated. The results showed that the die-cast state alloy was mainly composed of fine cellular equiaxed grain. The fine porosity-free skin region was related to the aggregation of rare earth elements. The long lamellar-shaped stacking compound containing Zn and polygon-shaped precipitate were observed along the grain boundaries. The die-cast sample exhibited high mechanical properties and good thermal stability until 523 K.

Precipitates formed in a Mg-7Y-4Gd-0.5Zn-0.4Zr alloy during isothermal ageing at 250 degrees C

The ageing behavior of an extruded Mg-7Y-4Gd-0.5Zn-0.4Zr alloy during ageing at 250 degrees C has been investigated. Two types of phases have been observed during the ageing process. One is a lamellar phase with a 14H long periodic stacking structure, the other is the beta' phase with an ellipsoidal morphology. The increased mechanical properties of the peak-aged alloy are mainly ascribed to the presence of both of these phases at peak hardness.

Influence of Zn content on the microstructure and mechanical properties of extruded Mg-5Y-4Gd-0.4Zr alloy

Microstructures and mechanical properties of the Mg-5Y-4Gd-xZn-0.4Zr alloys have been investigated. These results show that the Mg-5Y-4Gd-0.5Zn-0.4Zr alloy in the peak-aged condition exhibits the highest tensile strength, and the values of the ultimate tensile strength and yield tensile strength are 370 and 300 MPa, respectively. It is suggested that addition of 0.5% Zn has a great effect on age hardening response. The long periodic stacking structure has been found in these Zn-containing alloys, and the volume fraction of this phase increases with increasing Zn addition. This phase plays an important role in improvement of the mechanical properties, especially for the elongations. The beta' phase precipitates during the ageing process are responsible for the improvement of the mechanical properties of the alloys in the peak-aged condition.

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.