Crystal structure,phase transitions,and thermodynamic properties of magnesium metavanadate(MgV_(2)O_(6))

As a promising anode material for magnesium ion rechargeable batteries,magnesium metavanadate(MgV_(2)O_(6))has attracted considerable research interest in recent years.A MgV_(2)O_(6)sample was synthesized via a facile solid-state reaction by multistep-firing stoichiometric mixtures of MgO and V2O5 powder under an air atmosphere.The solid-state phase transition fromα-MgV_(2)O_(6)toβ-MgV_(2)O_(6)occurred at 841 K and the enthalpy change was 4.37±0.04 kJ/mol.The endothermic effect at 1014 K and the enthalpy change was 26.54±0.26 kJ/mol,which is related to the incongruent melting ofβ-MgV_(2)O_(6).In situ XRD was performed to investigate phase transition of the as-prepared MgV_(2)O_(6)at high temperatures.The cell parameters obtained by Rietveld refinement indicated that it crystallizes in a monoclinic system with the C2/m space group,and the lattice parameters of a=9.280 A°,b=3.501 A°,c=6.731 A°,β=111.76°.The solid-state phase transition fromα-MgV_(2)O_(6)toβ-MgV_(2)O_(6)was further studied by thermal kinetics,indicating that this process is controlled first by a fibril-like mechanism and then by a spherulitic-type mechanism with an increasing heating rate.Additionally,the enthalpy change of MgV_(2)O_(6)at high temperatures was measured utilizing the drop calorimetry,heat capacity was calculated and given as:Cp=208.3+0.03583T-4809000T^(−2)(298-923 K)(J mol^(−1)K^(−1)),the high-temperature heat capacity can be used to calculate Gibbs free energy of MgV_(2)O_(6)at high temperatures.

Disordered Structure and Reversible Phase Transformation from K-Birnessite to Zn-Buserite Enable High-Performance Aqueous Zinc-lon Batteries

The layeredδ-MnO_(2)(dMO)is an excellent cathode material for rechargeable aqueous zinc-ion batteries owing to its large interlayer distance(~0.7 nm),high capacity,and low cost;however,such cathodes suffer from structural degradation during the long-term cycling process,leading to capacity fading.In this study,a Co-doped dMO composite with reduced graphene oxide(GC-dMO)is developed using a simple cost-effective hydrothermal method.The degree of disorderness increases owing to the hetero-atom doping and graphene oxide composites.It is demonstrated that layered dMO and GC-dMO undergo a structural transition from K-birnessite to the Zn-buserite phase upon the first discharge,which enhances the intercalation of Zn^(2+)ions,H_(2)O molecules in the layered structure.The GC-dMO cathode exhibits an excellent capacity of 302 mAh g^(-1)at a current density of 100 mAg^(-1)after 100 cycles as compared with the dMO cathode(159 mAhg^(-1)).The excellent electrochemical performance of the GC-dMO cathode owing to Co-doping and graphene oxide sheets enhances the interlayer gap and disorderness,and maintains structural stability,which facilitates the easy reverse intercalation and de-intercalation of Zn^(2+)ions and H_(2)O molecules.Therefore,GC-dMO is a promising cathode material for large-scale aqueous ZIBs.

Multi-layer structure formation of relativistic electron beams in plasmas

A two-dimensional electromagnetic particle-in-cell simulation model is proposed to study the density evolution and collective stopping of electron beams in background plasmas.We show here the formation of the multi-layer structure of the relativistic electron beam in the plasma due to the different betatron frequency from the beam front to the beam tail.Meanwhile,the nonuniformity of the longitudinal wakefield is the essential reason for the multi-layer structure formation in beam phase space.The influences of beam parameters(beam radius and transverse density profile)on the formation of the multi-layer structure and collective stopping in background plasmas are also considered.

Mechanical properties and electronic structures of MgCu_2, Mg_2Ca and MgZn_2 Laves phases by first principles calculations

Mechanical properties and electronic structure of MgCu2, Mg2 Ca and MgZn2 phases were investigated by means of first principles calculations from CASTEP program based on density functional theory（DFT）. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heat of formation and cohesive energies showed that MgCu2 has the strongest alloying ability and structural stability. Elastic constants of MgCu2, Mg2 Ca and MgZn2 were calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio were derived. The calculated results show that MgCu2, Mg2 Ca and MgZn2 are all ductile phases. Among the three phases, MgCu2 has the strongest stiffness and the plasticity of MgZn2 phase is the best. Melting points of the three phases were predicted using cohesive energy and elastic constants. Density of states（DOS）, Mulliken population, electron occupation number and charge density difference were discussed. Finally, Debye temperature was calculated and discussed.

Phase structure and electrochemical properties of La_(0.7)Ce_(0.3)Ni_(3.75)Mn_(0.35)Al_(0.15)Cu_(0.75-x)Fe_x hydrogen storage alloys

La0.7Ce0.3Ni3.75Mn0.35Al0.15Cu0.75-xFex （x=0-0.20） hydrogen storage alloys were synthesized by induction melting and subsequent annealing treatment, and phase structure and electrochemical characteristics were investigated. All alloys consist of a single LaNi5 phase with CaCu5 structure, and the lattice constant a and the cell volume （V） of the LaNi5 phase increase with increasing x value. The maximum discharge capacity gradually decreases from 319.0 mA？h/g （x=0） to 291.9 mA？h/g （x=0.20） with the increase in x value. The high-rate dischargeability at the discharge current density of 1200 mA/g decreases monotonically from 53.1% （x=0） to 44.2% （x=0.20）. The cycling stability increases with increasing x from 0 to 0.20, which is mainly ascribed to the improvement of the pulverization resistance.

Microstructure and phase composition of as-cast Mg-9Er-6Y-xZn-0.6Zr alloys

The microstructure and phase composition of as-cast Mg-9Er-6Y-xZn-0.6Zr （x=1, 2, 3, 4; normal mass fraction in %） alloys were investigated. In low Zn content, aside from the major second phase of Mg24（Er, Y, Zn）5, there are a few lamellar phases that grow parallel with each other from the grain boundaries to the grain interior. With Zn content increasing, the Mg24（Er, Y, Zn）5 phase decreases, but the Mg12Zn（Y, Er） phase and lamellar phases continuously increase. When Zn content reaches 4% （normal mass fraction）, the Mg12Zn（Y, Er） phase mainly exists as large bulks, and some a-Mg grains are thoroughly penetrated by the lamellar phases. Moreover, the crystallography structures of the Mgl2Zn（Y, Er） and Mg24（Er, Y, Zn）5 phases are confirmed as 18R-type long-period stacking ordered structure and body-centred cubic structure, respectively.

Effect of stoichiometry and Cu-substitution on the phase structure and hydrogen storage properties of Ml-Mg-Ni-based alloys

To improve the electrochemical properties of rare-earth-Mg-Ni-based hydrogen storage alloys, the effects of stoichiometry and Cu-substitution on the phase structure and thermodynamic properties of the alloys were studied. Nonsubstituted Ml0.80Mg0.20（Ni2.90Co0.50-Mn0.30Al0.30）x （x=0.68, 0.70, 0.72, 0.74, 0.76） alloys and Cu-substituted Ml0.80Mg0.20（Ni2.90Co0.50-yCuyMn0.30Al0.30）0.70 （y=0, 0.10, 0.30, 0.50） alloys were prepared by induction melting. Phase structure analysis shows that the nonsubstituted alloys consist of a LaNi5 phase, a LaNi3 phase, and a minor La2Ni7 phase;in addition, in the case of Cu-substitution, the Nd2Ni7 phase appears and the LaNi3 phase vanishes. Ther-modynamic tests show that the enthalpy change in the dehydriding process decreases, indicating that hydride stability decreases with in-creasing stoichiometry and increasing Cu content. The maximum discharge capacity, kinetic properties, and cycling stability of the alloy electrodes all increase and then decrease with increasing stoichiometry or increasing Cu content. Furthermore, Cu substitution for Co ame-liorates the discharge capacity, kinetics, and cycling stability of the alloy electrodes.

INTERFACIAL STRUCTURE AND PHASE REACTION IN SiC/NiCr ALLOY JOINT

Bonding of SiC to SiC using Ni and Ni - 25at%Cr foils was performed at high temperature.Interface structures and reaction phases were investigated by EPMA analyses and XRD diffraction method, re- spectively. At a bonding temperature of 1273K Ni reacts with SiC and forms various Ni silicides con- taining graphite baside SiC. Ni3Si without graphite was formed at Ni side.The interface structure of SiC/Ni joint was SiC/Ni2Si + C/Ni31 Si12 + G/Ni3 Si/Ni. At the interface between SiC and Ni- 25at%Cr alloy the Ni silicide was only Ni2Si at the same bonding temperature,and further(Cr, Ni)7 (Si, C)3 carbide was formed between Ni silicide + graphite zone and Ni - 25at%Cr alloy.The interface structure of SiC/Ni - 25at%Cr alloy was SiC/Ni2Si + C/(Cr, Ni)7 (Si, C)3+Ni(ss. Cr, Si)/Ni - 25at%Cr.

Phase stability,elastic properties and electronic structures of Mg-Y intermetallics from first-principles calculations

The phase stability,elastic properties and electronic structures of three typical Mg-Y intermetallics including Mg_(24)Y_(5),Mg_(2)Y and MgY are systematically investigated using first-principles calculations based on density functional theory.The optimized structural parameters including lattice constants and atomic coordinates are in good agreement with experimental values.The calculated cohesive energies and formation enthalpies show that either phase stability or alloying ability of the three intermetallics is gradually enhanced with increasing Y content.The single-crystal elastic constants C_(ij) of Mg-Y intermetallics are also calculated,and the bulk modulus B,shear modulus G,Young's modulus E,Poisson ratio v and anisotropy factor A of polycrystalline materials are derived.It is suggested that the resistances to volume and shear deformation as well as the stiffness of the three intermetallics are raised with increasing Y content.Besides,these intermetallics all exhibit ductile characteristics,and they are isotropic in compression but anisotropic to a certain degree in shear and stiffness.Comparatively,Mg_(24)Y_(5) presents a relatively higher ductility,while MgY has a relatively stronger anisotropy in shear and stiffness.Further analysis of electronic structures indicates that the phase stability of Mg-Y intermetallics is closely related with their bonding electrons numbers below Fermi level.Namely,the more bonding electrons number below Fermi level corresponds to the higher structural stability of Mg-Y intermetallics.

FORMATION AND MICROSTRUCTURE OF POLYETHYLENE MICROPOROUS MEMBRANES THROUGH THERMALLY INDUCED PHASE SEPARATION

Microporous membranes of low-high density polyethylene and their blends were prepared bythermally-induced phase separation of polymer/long-aliphatic chain alcohol (diluent) mixtures.The microstructures of this particular membrane, which depends on the diluent properties,polymer concentration and cooling rate, were observed by scanning electron microscopy.'Beehive-type,'leafy-like, and lacy porous structure morphologies can be formed,depending onthe blend composition and phase separation conditions, which were discussed by the polymer anddiluent crystallization processes.

Phase structure and electrochemical properties of laser sintered La_2MgNi_9 hydrogen storage electrode alloys

Phase structure and electrochemical properties of laser sintered La2MgNi9 alloys were studied. The sintered alloys contained a main phase, LaNi5, and a ternary La-Mg-Ni phase, with a PuNi3 structure and a small amount of LaMgNi4. The ternary La-Mg-Ni phase with a PuNi3 structure had the composition of La1.8Mg1.2Ni9 and La2MgNi9, for alloys laser sintered at 1000 and 1400 W, respectively. Owing to further reactions between LaNi5 and LaMgNi4, the amount of the PuNi3 phase increased for alloys sintered at 1400 W. Both alloys had good activation property （three charge/discharge cycles）. The discharge capacities of the sintered alloys were 321.8 and 344.8 mAh/g, respectively. Compared with the alloy laser sintered at 1000 W, the poor cyclic stability of the alloy sintered at 1400 W was mainly attributed to the lower corrosion resistance of the La2MgNi9 phase.

Relationship between Multi-Phase Formation and Molecular Structure for Liquid Crystal System

4 mechanical model of liquid crystals （ LCs ） was used to explain the phase formation and thermal properties . The LC plusses in the model are micro- machine systems consisting of an ensemble of molecular rotors, and some dynamie parameters in a semi-experiment molecular orbit method. A novel explanation on the multi-phase formation of LC system is obtained. It is found that the value of the critical rotational velueity is a key parameter for the characterization of each homologous series. The dipole moment of the molecules was also discussed.

Phase component and microstructure of laser-sintered Mg-Ni alloys

The Mg-Ni hydrogen storage alloys were prepared using the laser sintering technology. The effects of laser sintering power on the phase component and the weight loss of Mg element for the Mg-Ni alloys were investigated. The samples P1, P2 and P3 consisted of five phases： Mg2Ni, MgNi2, Mg, Ni and MgO. The weight loss of Mg element remarkably increased at 1200 W. The addition of extra Mg significantly promoted the reaction between Mg and Ni. Mg2Ni, MgNi2, and a small amount of Ni and MgO phases were present in the samples PM （pestie milling） and BM （ball milling）. The sample PM has a homogeneous microstructure, and the contents of Mg2Ni and MgNi2 were approximately consistent with those of the Mg-Ni alloy under the equilibrium conditions. The maximum hydrogen storage capacity of the sample BM was 1.72 wt.% and the sample can be activated easily at 573 K （only 3 activation cycles）.

STUDIES ON STRUCTURE AND PHASE BEHAVIOR OF MULTICOMPONENT POLYMERS THROUGH RHEOLOGICAL TESTS

Rheological measurement has been a preferred approach to the characterization of the structure and phase behaviors for multi-component/multi-phase polymer systems, due to its sensitive response to the changes of structure for these heterogeneous polymers. In the present article, recent progresses in the studies on rheology for heterogeneous polymer systems including phase-separated polymeric blends and block copolymers are reviewed, mainly depending on the results by the authors＇ research group. By means of rheological measurements, not only some new fingerprints responsible for the evolution of morphology and structure concerning these polymer systems are obtained, also the corresponding results are significant for design and preparation of novel polymeric structural materials and functional materials.

Phase structure of ZK60-1Er magnesium alloy compressed at 450℃

The phase structure of ZK60-1Er magnesium alloy thermally compressed at the temperature of 450℃ and the strain rate of 1×10 -4 s -1 was determined by transmission electron microscopy(TEM)and high-resolution electron microscopy(HREM).The results show that this magnesium alloy contains many new W phases(Mg3Zn3Er2,FCC structure)in the matrix.Those new W phases have two morphologies,either irregularly rectangular or rod morphology·Lattice constants of the two new W phases are slightly higher than those of W Phase(Mg3Zn3Y2)containing rare earth element of yttrium.

MICROSTRUCTURE AND MECHANICAL PROPERTY OF LAVES PHASE TiCr_2-BASED ALLOYS

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Microstructure and structural phase transitions in iron-based superconductors

Crystal structures and microstructural features, such as structural phase transitions, defect structures, and chemical and structural inhomogeneities, are known to have profound effects on the physical properties of superconducting materials. Recently, many studies on the structural properties of Fe-based high-Tc superconductors have been published. This review article will mainly focus on the typical microstructural features in samples that have been well characterized by physical measurements. （i） Certain common structural features are discussed, in particular, the crystal structural features for different superconducting families, the local structural distortions in the Fe2Pn2 （Pn = P, As, Sb） or FeeCh2 （Ch = S, Se, Te） blocks, and the structural transformations in the 122 system. （ii） In FeTe（Se） （11 family）, the superconductivity, chemical and structural inhomogeneities are investigated and discussed in correlation with superconductivity. （iii） In the Ko.sFe1.6＋xSe2 system, we focus on the typical compounds with emphasis on the Fe-vacancy order and phase separations. The microstructural features in other superconducting materials are also briefly discussed.

Microstructure evolution and liquid phase separation in Ta-O hypermonotectic melts during laser-cladding

A three-layer Ta_2O_5-containing coating was successfully fabricated by laser cladding on a pure Ta substrate. The maximum thickness of such a coating is about 1.6 mm. The microstructure, phase constitution and elemental distribution in the coating were investigated. Results show that the coating has been metallurgically bonded to the Ta substrate and the microstructure exhibits a graded change along the deposition direction from Ta substrate to the top of coating. In the layers I and II of the graded coating, the microstructure evolution can be confi rmed as a result of hypomonotectic reaction, but in the layer Ⅲ it was formed by hypermonotectic reaction. At the top of coating, the microstructure was still homogeneous although liquid phase separation had occurred, which can be attributed to the fact that the O-rich droplets do not have enough time to fl oat at high cooling rate. The theoretical calculation results show that during laser cladding, the solidifi cation time of the melt pool was less than 0.1 s, which fi ts well with the results from the experiment.

STRAIN INDUCED STRUCTURE TRANSITION IN HOT DEFORMED γ+α DUALPHASE TITANIUM ALUMINIDE

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Phase and Structure in the System Gd_(2-x)Eu_xZr_2O_7 (0.0≤x≤2.0)

Pyrochlore Gd2Zr2O7 are considered as an excellent candidate for treatment of radioactive waste forms, because of its superior physical, chemical and anti-irradiation properties. To investigate the phase and structure of pyrochlore Gd2Zr2O7 used for immobilizing Pu （Ⅲ）, trivalent europium was used as the simulacrum for plutonium with trivalence. The compounds of stoichiometry Gd2-xEuxZr2O7（0.0≤x≤ 2.0） synthesized by high temperature solid state reaction method, were analyzed with the help of XRD and Rietveld structural refinement method. The results indicated that the phases of compounds continuously kept the phase of pyrochlore under our experimental condition. The linear relation between a and x was discovered in the system of Gd2-xEuxZr2O7（0.0≤x≤ 2.0） at 1 773 K, which accorded with a = 10.538 41 ＋ 0.008 95 x, V = 1 170.373 32 ＋ 2.985 97 x.