Mechanical Properties and Electronic Structures of M(M=Ti,V,Cr,Mn and Fe)Dopedβ-Si_(3)N_(4) from First-Principle

The structures,mechanical properties and electronic structures of M metals(M=Ti,V,Cr,Mn and Fe)dopedβ-Si_(3)N_(4) were investigated by First-principles calculations within CASTEP.The calculated lattice parameters ofβ-Si_(3)N_(4) were consistent with previous date.The cohesive energy and formation enthalpy show that initialβ-Si_(3)N_(4) has the highest structural stability.The calculated elastic constant and the Voigt-Reuss-Hill approximation indicate that elastic moduli ofβ-Si_(3)N_(4) are slightly reduced by M doping.Based on Poisson’s and Pugh’s ratio,β-Si_(3)N_(4) is a ductile material and the toughness ofβ-Si_(3)N_(4) increases with M doping,and Fe doping exhibited the best toughness.The results of density of states,charge distributions and overlapping populations indicate thatβ-Si_(3)N_(4) has the strong covalent and ionic bond strength between N and Si.

Effects of Diamond on the Mechanical Properties and Thermal Conductivity of Si_(3)N_(4)Composites Fabricated Using Spark Plasma Sintering

Micrometer-sized diamonds were incorporated into silicon nitride(Si_(3)N_(4))matrix to manufacture high-performance Si_(3)N_(4)-based composites using spark plasma sintering at 1500℃under 50 MPa.The effects of the diamond content on the phase composition,microstructure,mechanical properties and thermal conductivity of the composites were investigated.The results showed that the addition of diamond could effectively improve the hardness of the material.The thermal conductivity of Si_(3)N_(4)increased to 52.97 W/m·k at the maximum with the addition of 15 wt%diamond,which was 27.5%higher than that of the monolithic Si_(3)N_(4).At this point,the fracture toughness was 7.54 MPa·m^(1/2).Due to the addition of diamond,the composite material generated a new substance,MgSiN2,which effectively combined Si_(3)N_(4)with diamond.MgSiN2 might improve the hardness and thermal conductivity of the materials.

Responses of microbial activities and soil physical-chemical properties to the successional process of biological soil crusts in the Gurbantunggut Desert,Xinjiang

Biological soil crusts （BSCs） are capable of modifying nutrient availability to favor the establishment of biogeochemical cycles. Microbial activities serve as critical roles for both carbon and nutrient transformation in BSCs. However, little is known about microbial activities and physical-chemical properties of BSCs in the Gurbantunggut Desert, Xinjiang, China. In the present research, a sampling line with 1-m wide and 20-m long was set up in each of five typical interdune areas selected randomly in the Gurbantunggut Desert. Within each sampling line, samples of bare sand sheet, algal crusts, lichen crusts and moss crusts were randomly collected at the depth of 0-2 cm. Varia- tions of microalgal biomass, microbial biomass, enzyme activities and soil physical-chemical properties in different succession of BSCs were analyzed. The relationships between microalgal biomass, microbial biomass, enzymatic activities and soil physical-chemical properties were explored by stepwise regression. Our results indicate that micro- algal biomass, microbial biomass and most of enzyme activities increased as the BSCs developed and their highest values occurred in lichen or moss crusts. Except for total K, the contents of most soil nutrients （organic C, total N, total P, available N, available P and available K） were the lowest in the bare sand sheet and significantly increased with the BSCs development, reaching their highest values in moss crusts. However, pH values significantly decreased as the BSCs developed. Significant and positive correlations were observed between chlorophyll a and microbial biomass C. Total P and N were positively associated with chlorophyll a and microbial biomass C, whereas there was a significant and negative correlation between microbial biomass and available P. The growth of cyanobacteria and microorganism contributed C and N in the soil, which offered substrates for enzyme activities thus increasing enzyme activities. Probably, improvement in enzyme activities increased soil fertility and promoted the growth of cyanobacteria, eukary- otic algae and heterotrophic microorganism, with the accelerating succession of BSCs. The present research found that microalgal-microbial biomass and enzyme activities played important roles on the contents of nutrients in the successional stages of BSCs and helped us to understand developmental mechanism in the succession of BSCs.

Leguminosae plants play a key role in affecting soil physical-chemical and biological properties during grassland succession after farmland abandonment in the Loess Plateau,China

Leguminosae are an important part of terrestrial ecosystems and play a key role in promoting soil nutrient cycling and improving soil properties.However,plant composition and species diversity change rapidly during the process of succession,the effect of leguminosae on soil physical-chemical and biological properties is still unclear.This study investigated the changes in the composition of plant community,vegetation characteristics,soil physical-chemical properties,and soil biological properties on five former farmlands in China,which had been abandoned for 0,5,10,18,and 30 a.Results showed that,with successional time,plant community developed from annual plants to perennial plants,the importance of Leguminosae and Asteraceae significantly increased and decreased,respectively,and the importance of grass increased and then decreased,having a maximum value after 5 a of abandonment.Plant diversity indices increased with successional time,and vegetation coverage and above-and below-ground biomass increased significantly with successional time after 5 a of abandonment.Compared with farmland,30 a of abandonment significantly increased soil nutrient content,but total and available phosphorus decreased with successional time.Changes in plant community composition and vegetation characteristics not only change soil properties and improve soil physical-chemical properties,but also regulate soil biological activity,thus affecting soil nutrient cycling.Among these,Leguminosae have the greatest influence on soil properties,and their importance values and community composition are significantly correlated with soil properties.Therefore,this research provides more scientific guidance for selecting plant species to stabilize soil ecosystem of farmland to grassland in the Loess Plateau,China.

QSPR between Physical-Chemical Properties and Molecule Parameters of Alkanes

A set of molecule parameters, namely, N, N′, p, q, n, were used to express the structures of alkanes. A correlative model was established between certain physical-chemical properties and molecular parameters of alkanes by regression method. Eight physical-chemical properties, such as evaporation heat （△vHm^20）, density（D^20 ）, capacity （C^20）, surface tension （δ^20）, boiling point （Tb）, critical temperature（Tc）, critical pressure（Pc） and critical volume（Vc）, of fifty-six C3-C16 alkanes were calculated directly from the model in this paper. The calculated values are in good accordance with the literature ones reported for alkanes, and the correlation coefficients （R） equal or exceed 0.99 . The research results indicate that the principle of the method is simple and clear, the method is practical, the correlativity is excellent, and the predicted data are credible.

Compatible stability study of Xing NaoJing injection based on physical-chemical properties analysis

Objective:The clinical treatment of brain diseases is urgent. Xingnaojing (XNJ) injection is often used in combination with other injection drugs. Due to the possible interaction between the injections in vivo, the particle size, osmotic pressure, pH value change and component stability decrease, that is one of the important factors causing various adverse reactions. Based on the above situation, this study investigated the physical properties and chemical composition changes of XNJ injection and its compatibility solvent and 13 kinds of clinical injection, speculated the possible interactions between the drugs in vivo from the perspective of in vitro compatibility stability, find out the safety risks of adverse reactions and provide guidance for the safe and rational use of XNJ injection. Methods:According to the clinical application, XNJ injection was mixed with 13 combination injections based on 250 mL 5% glucose injection, and placed at room temperature for 6 h. Then, the clarity, particle size, pH, osmolality, and the contents of camphor, d-borneol, and muscone of the compatible solutions were detected at 0, 1, 2, 4, and 6 h, respectively. Results:The results showed that the physical-chemical properties of compatibility solution were slightly influenced when XNJ was combined with Alprostadil injection and Danhong injection. The change of particle size and the degradation of muscone content were the main factors affecting the compatibility stability of XNJ injection, indicating that there are some problems in compatibility stability, which may be one of the causes of clinical adverse reactions. Conclusion:This study suggests that XNJ injection in combination with other injections during intravenous administration should be performed cautiously.

Microstructure characterization and mechanical properties of TC4-DT titanium alloy after thermomechanical treatment

Influence of thermomechanical treatments （mill annealing, duplex annealing, solution treatment plus aging and triple annealing） on microstructures and mechanical properties of TC4-DT titanium alloy was investigated. Results showed that thermomechanical treatments had a significant influence on the microstructure parameters and higher annealing and aging temperature and lower cooling rate led to the decrease of the volume fraction of primaryαand the size of prior-βand the increase of the width of grain boundary αand secondary α. The highest strength was obtained by solution treatment and aging due to a large amount of transformedβand finer grain boundaryαand secondaryαat the expense of slight decrease of elongation and the ultimate strength, yield strength, elongation, reduction of area were 1100 MPa, 1030 MPa, 13%and 53%separately. A good combination of strength and ductility has been obtained by duplex annealing with the above values 940 MPa, 887.5 MPa, 15%and 51%respectively. Analysis between microstructure parameters and tensile properties showed that with the volume fraction of transformedβphase and the prior-βgrain size increasing, the ultimate strength, yield strength and reduction of area increased, but the elongation decreased. While the width of grain boundary α and secondary α showed a contrary effect on the tensile properties. Elimination of grain boundaryαas well as small prior-βgrain size can also improve ductility.

Effect of heat treatment on microstructures and mechanical properties of sand-cast Mg-4Y-2Nd-1Gd-0.4Zr magnesium alloy

Influence of heat treatment on the microstructures and mechanical properties of sand-cast Mg-4Y-2Nd-1Gd-0.4Zr magnesium alloy was investigated,and the tensile fracture mechanisms of the studied alloys under different conditions were also discussed.The results show that the optimum T4 and T6 heat treatment conditions for the as-cast Mg-4Y-2Nd-1Gd-0.4Zr alloy are 525°C,8 h and（525°C,8 h）＋（225°C,16 h）,respectively,with regard to the microstructure observation,DSC heating curve and mechanical properties.The hardness,yield strength,ultimate tensile strength and elongation of the Mg-4Y-2Nd-1Gd-0.4Zr alloy treated by optimum T6 heat treatment are HV91,180 MPa,297 MPa and 7.4%,respectively.Moreover,the Mg-4Y-2Nd-1Gd-0.4Zr alloys under different heat treatment conditions exhibit different tensile fracture modes.

Microstructure and mechanical properties of Mg_(94)Zn_2Y_4 extruded alloy with long-period stacking ordered structure

The microstructure and mechanical properties of Mg94Zn2Y4 extruded alloy containing long-period stacking ordered structures were systematically investigated by SEM and TEM analyses. The results show that the 18R-LPSO structure and α-Mg phase are observed in cast Mg94Zn2Y4 alloy. After extrusion, the LPSO structures are delaminated and Mg-slices with width of 50-200 nm are generated. By ageing at 498 K for 36 h, the ageing peak is attained andβ′phase is precipitated. Due to this novel precipitation, the microhardness ofα-Mg matrix increases apparently from HV108.9 to HV129.7. While the microhardness for LPSO structure is stabilized at about HV145. TEM observations and SAED patterns indicate that the β′ phase has unique orientation relationships betweenα-Mg and LPSO structures, the direction in the close-packed planes ofβ′precipitates perpendicular to that ofα-Mg and LPSO structures. The ultimate tensile strength for the peak-aged alloy achieves 410.7 MPa and the significant strength originates from the coexistence ofβ′precipitates and 18R-LPSO structures.

Formation, microstructure and mechanical properties of double-sided laser beam welded Ti-6Al-4V T-joint

The T-joints of Ti?6Al?4V alloy were manufactured by double-sided synchronized laser beam welding with the homologous filler wire. The formation, microstructure and mechanical properties of welded joints as well as the correlations of each other were investigated. The results indicate that the quality of weld seams is good without defects such as discontinuity, beading, visible cracks or porosity, which is linked to the steady molten pool behavior and droplet transition. The morphologies of the heat affected zone (HAZ) located on the skin and stringer are disparate. The microstructure of the HAZ and fusion zone (FZ) is mainly comprised of acicular martensiticα′ phases. The microhardness of the HAZ and FZ is higher than that of the base metal (BM) and reaches a maximum value at the HAZ near FZ on the stringer. The tensile specimens along the skin and stringer fractured at the BM with ductile fracture surfaces.

Influence of hydrogen content on room temperature compressive properties of Ti-6Al-4V alloy at high strain rate

Electromagnetic forming tests were done at room temperature to reveal the influence of hydrogen content on the compressive properties of Ti-6Al-4V alloy at high strain rate. Microstructure was observed to reveal the mechanism of hydrogen-enhanced compressive properties. The experimental results indicate that hydrogen has favorable effects on the compressive properties of Ti-6Al-4V alloy at high strain rate. Compression of Ti-6Al-4V alloy first increases up to a maximum and then decreases with the increase of hydrogen content at the same discharge energy under EMF tests. The compression increases by 47.0% when 0.2% (mass fraction) hydrogen is introduced into Ti-6Al-4V alloy. The optimal hydrogen content for cold formation of Ti–6Al–4V alloy under EMF was determined. The reasons for the hydrogen-induced compressive properties were discussed.

Effects of grain refining and modification on mechanical properties and microstructures of Al-7.5Si-4Cu cast alloy

Al-7.5Si-4Cu cast alloy melt modified by Al-5Ti-B, RE and Al-10Sr master alloys were poured in the chromite sand moulds, to investigate comparatively the effects of individual or combined additions of grain refiners and modifiers on the mechanical properties, microstructures, grain refining and modification, and intermetallic compounds of the alloy. The results show that the mechanical properties and the microstructures of Al-7.5Si-4Cu cast alloys are improved immensely by combining addition of 0.8%Al-5Ti-B, 0.1%RE and 0.1%Al-10Sr grain refiners and modifiers compared with the individual addition and cast conditions. For individual addition condition, addition of 0.8%Al-5Ti-B master alloy can obtain superior tensile strength, Brinell hardness and finer equiaxedα（Al） dendrites. The alloy with 0.1%RE master alloy shows the highest improvement in ductility because the rare earth can purify the molten metal and change the shape of intermetallic compounds. While the alloy with 0.1%Al-10Sr modifier shows only good improvement in yield strength, and the improvement of other performance is unsatisfactory. The Al-10Sr modifier has a significant metamorphism for the eutectic silicon, but will make the gas content in the aluminum alloy melt increase to form serious columnar grain structures. The effects of grain refining and modification on mean area and aspect ratio have the same conclusions obtained in the mechanical properties and the microstructures analyses.

Microstructures and mechanical properties of as-extruded and heat treated Mg-6Zn-1Mn-4Sn-1.5Nd alloy

The microstructures and mechanical properties of Mg-6Zn-1Mn-4Sn-1.5Nd alloy subjected to extrusion and T5 treatment were investigated using optical microscopy（OM）, X-ray diffractometer（XRD）, scanning electron microscopy（SEM）, electron back scattered diffraction（EBSD）, transmission electron microscopy（TEM）, hardness tests and uniaxial tensile tests. The results showed that the as-cast alloy consisted of α（Mg）, Mn, Mg7Zn3, Mg2 Sn and Mg Sn Nd phases. Dynamic recrystallization has completed during the extrusion process and the average grain size was 7.2 μm. After T5 treatment, the strength increased obviously, the yield strength and ultimate tensile strength of as-extruded alloy were increased by 94 and 34 MPa, respectively. Microstructure characterization revealed that the improvement of strength was determined by the high number density of β′1 rods.

Effects of Single Vacancy on Electronic and Optical Properties for γ-Si3N4

The energetics, electronic structures, and optical properties of several neutral vacancies for γ-Si3N4 are studied based on density function theory within the generalized gradient approximation. The binding and formation energies of nitrogen vacancy are smaller than that of silicon vacancies, implying that nitrogen vacancy can be easily formed in γ-Si3N4.Corresponding density of states of different point vacancies is analyzed. We concluded that the neutral silicon vacancies introduce the p-type carriers into the system, whereas single nitrogen vacancy leads to an n-type semiconductor. The results show indirect semiconductor of nitrogen vacancy for γ-Si3N4. The effects of optical properties are discussed on single vacancies for γ-Si3N4. For silicon vacancies, the materials have much higher static dielectric constants than these of nitrogen vacancy and perfect γ-Si3N4. The single nitrogen vacancy for γ-Si3N4 has no effects on absorption and reflection in visible and infrared light. For silicon vacancy, it is significantly increased.

Preparation of LaMgNi_(4-x)Co_x alloys and hydrogen storage properties

The LaMgNi4xCox （x=0, 0.3, 0.5） compounds were prepared by the method of levitation melting and a subsequent heat treatment at 1073 K for 10 h. XRD analysis shows that the obtained LaMgNia-xCox alloys consist of a single phase with the structure of cubic SnMgCu4 （AuBe5 type）. The hydrogen absorption/desorption properties of LaMgNi4 were investigated by PCI measurement at various temperatures （T=373, 398, 423 K） and the results show that the maximum absorbed hydrogen capacity reaches 1.45% （5.79H/M） under a hydrogen pressure of 4.3 MPa at 373 K. The XRD patterns during absorbing procedure at 373 K indicate the phase structure changing from cubic （a-LaMgNi4） to orthorhombic （fl-LaMgNiaH3.41） and after hydrogenation finally back to cubic （y-LaMgNiaH4.87）, and a partial desorption was also observed under this condition. With increasing temperature, a slight decrease of the absorbed hydrogen content was observed and the number of plateaus reduces from two to one, but the hydrogen absorption kinetics improves. The electrochemical properties of the LaMgNiaxCox were measured by simulated battery test, which shows that the discharge capacity of the alloys significantly improves with the increase of Co content.

Preparation and Electrochemical Properties of 3-Pyridinyl-6-aryl-1,2,4-triazolo [3,4-b][1, 3,4]thiadiazoles

A series of 3-pyridinyl-6-aryl-l, 2, 4-triazolo[3, 4-b][1, 3, 4]thiadiazoles(PATT) were prepared, the structures were confirmed by IR and H NMR spectra. The results of cyclic 1 voltammetry measurements imply that all these compounds have a higher electron affinity (EA) than 2-(4-biphenyl)-5-(4-tert-butyl phenyl)-1, 3, 4-oxadiazole (PBD) which implies that PATT could be acting as better electron acceptors than widely used electron transporting material PBD.

Synthesis,structures,thermal and magnetic properties of a series of lanthanide Ln=Sm,Gd,Er,Yb complexes with 4-quinolineacarboxylate

A series of lanthanide binuclear complexes, Ln2（L）6（H2O）4·2H2O（Ln=Sm（Ⅲ）, Gd（Ⅲ）, Er（Ⅲ）, Yb（Ⅲ）, HL=4-quinolinea-carboxylic acid, were synthesized by reactions of corresponding rare earth salts with 4-quinolineacarboxylic acid at room temperature and were characterized by elemental analysis, IR spectroscopy, and single-crystal X-ray diffraction.X-ray diffraction analyses showed that they exhibited the same binuclear architecture and crystallized in monoclinic system and P21/c space group.In four complexes, each metal center adopted nine-coordinated mode coordinated by nine O atoms from two H2O molecules and three carboxyls of three ligands, and HL showed three different coordination modes.The variable-temperature magnetic susceptibility showed that complex Gd2（L）6（H2O）4·2H2O performed very weak antiferromagnetic property at low temperature and exchange was almost paramagnetic at high temperature.Complexes Er2（L）6（H2O）4·2H2O and Yb2（L）6（H2O）4·2H2O performed dominating antiferromagnetic coupling.

Corrosion and wear properties of micro-arc oxidation treated Ti6Al4V alloy prepared by selective electron beam melting

In order to analyze the effect of voltage during micro-arc oxidation(MAO)on corrosion and wear properties of Ti6Al4V(TC4),the MAO technology was employed to treat TC4 samples fabricated by selective electron beam melting(SEBM)at the voltages of 400,420 and 450 V.The results show that the metastable anatase phase gradually transforms to rutile phase with oxidation time and temperature increasing.The surface morphology of coating contains numerous micropores with uniform size distribution.Cracks and pores over 10μm are found on MAO-TC4 sample with applied voltage of 450 V.The thickness of MAO coating is positively correlated with the voltage.The corrosion resistance and wear resistance are related to phase composition,micropore size distribution on the surface and film thickness.When the voltage is 420 V,the coating shows the smallest corrosion current density(0.960×10^-7 A/cm^2)and the largest resistance(7.17×10^5Ω·cm^2).Under the same load condition,the coating exhibits larger friction coefficient and wear loss than the TC4 substrate.With the increase of voltage,the wear mechanism of the coating changes from abrasive wear to adhesive wear,and the adhesive wear is intensified at applied voltage of 450 V,with a maximum friction coefficient of 0.821.

Preparation of activated carbons and their adsorption properties for greenhouse gases:CH_4 and CO_2

Three kinds of activated carbons were prepared using coconut-shells as carbon precursors and characterized by XRD, FT-IR and texture property test. The results indicate that the prepared activated carbons were mainly amorphous and only a few impurity groups were adsorbed on their surfaces. The texture property test reveals that the activated carbons displayed different texture properties, especially the micropore size distribution. The adsorption capacities of the activated carbons were investigated by adsorbing CH4, CO2, N2 and O2 at 25 ？C in the pressure range of 0-200 kPa. The results reveal that all the activated carbons had high CO2 adsorption capacity, one of which had the highest CO2 adsorption value of 2.55 mmol/g at 200 kPa. And the highest adsorption capacity for CH4 of the activated carbons can reach 1.93 mmol/g at 200 kPa. In the pressure range of 0-200 kPa, the adsorption capacities for N2 and O2 were increased linearly with the change of pressure and K-AC is an excellent adsorbent towards the adsorption separation of greenhouse gases.

Heat-treated microstructure and mechanical properties of laser solid forming Ti-6Al-4V alloy

The effects of heat treatment on the microstructure and mechanical properties of laser solid forming （LSF） Ti-6Al-4V alloy were investigated The influences of the temperature and time of solution treatment and aging treatment were analyzed. The results show that the microstructure of LSFed samples consists of Widmanstatten α laths and a little acicular in columnar prior β grains with an average grain width of 300 μm, which grow epitaxiaUy from the substrate along the deposition direction （27）. Solution treatment had an important effect on the width, aspect ratio, and volmne fraction of primary and secondary a laths, and aging treatment mainly affects the aspect ratio and volume fraction of primary α laths and the width and volume fraction of secondary a laths. Globular a phase was first observed in LSFed samples when the samples were heat treated with solution treatment （950℃, 8 h/air cooling （AC）） or with solution treatment （950℃, 1 h/AC） and aging treatment （550℃, above 8 h/AC）, respectively. The coarsening and globularization mechanisms of a phase in LSFed Ti-6Al-4V alloy during heat treatment were presented. To obtain good integrated mechanical properties for LSFed Ti-6Al-4V alloys, an optimized heat treatment regimen was suggested.