Structure-controlled slow dynamics in Al−Mg melts

Molecular dynamics simulation was employed to investigate the dynamical and structural properties of Al−Mg melts with the Al concentration systematically changed.The results show that the viscosity of Al67Mg33 abnormally surpasses that of Al85Mg15 below 550 K,inconsistent with the tendency at high temperatures.The evolution of the icosahedral order population is found to account for this dynamic behavior.Structural analysis shows a preferred bonding between Al and Mg atoms in the nearest neighbor shells,while a repelling tendency between them in the second shells,leading to the prepeak emergence in the partial static structure factors.The formation of icosahedral clusters is constrained in the Al-rich compositions because of the lack of sufficient Mg atoms to stabilize the clusters geometrically.These results demonstrate the structural consequence through the interplay between geometric packing and chemical interaction.These findings are crucial to understanding the structure−dynamic properties in Al−Mg melts.

Mesoporous Carbon Nanofibers Loaded with Ordered PtFe Alloy Nanoparticles for Electrocatalytic Nitrate Reduction to Ammonia

Highly dispersed bimetallic alloy nanoparticle electrocatalysts have been demonstrated to exhibit exceptional performance in driving the nitrate reduction reaction(NO_(3)RR)to generate ammonia(NH_(3)).In this study,we prepared mesoporous carbon nanofibers(mCNFs)functionalized with ordered PtFe alloys(O-PtFe-mCNFs)by a composite micelle interface-induced co-assembly method using poly(ethylene oxide)-block-polystyrene(PEO-b-PS)as a template.When employed as electrocatalysts,O-PtFe-mCNFs exhibited superior electrocatalytic performance for the NO_(3RR)compared to the mCNFs functionalized with disordered PtFe alloys(D-PtFe-mCNFs).Notably,the NH_(3)production performance was particularly outstanding,with a maximum NH_(3)yield of up to 959.6μmol/(h·cm~2).Furthermore,the Faraday efficiency(FE)was even 88.0%at-0.4 V vs.reversible hydrogen electrode(RHE).This finding provides compelling evidence of the potential of ordered PtFe alloy catalysts for the electrocatalytic NO_(3)RR.

Synthesis of three-dimensional ordered mesoporous MnO_2 and its catalytic performance in formaldehyde oxidation

Three-dimensional（3D）ordered mesoporous MnO2 was prepared using KIT-6 mesoporous molecular sieves as a hard template.The material was used for catalytic oxidation of HCHO.The material has high surface areas and the mesoporous characteristics of the template,with cubic symmetry（ia3d）.It consists of a β-MnO2 crystalline phase corresponding to pyrolusite,with a rutile structure.Transmission electron microscopy and X-ray photoelectron spectroscopy showed that the 3D-MnO2 catalyst has a large number of exposed Mn4＋ ions on the（110）crystal plane surfaces,with a lattice spacing of 0.311 nm; this enhances oxidation of HCHO.Complete conversion of HCHO to CO2 and H2O was achieved at 130 °C on 3D-MnO2; the same conversions on α-MnO2 and β-MnO2 nanorods were obtained at 140 and 180 °C,respectively,under the same conditions.The specific mesoporous structure,high specific surface area,and large number of surface Mn4＋ ions are responsible for the catalytic activity of 3D-MnO2 in HCHO oxidation.

Microstructure evolution and properties of Cu-20Ni-20Mn alloy during aging process

The microstructure evolution and phase transformation of Cu-20Ni-20Mn（mass fraction,%） alloy at 450 °C were investigated by X-ray diffraction and transmission electron microscopy（TEM）.The variations of tensile strength,yield strength and hardness of this alloy during aging process were also analyzed.The results show that no significant variations of hardness and strength in the initial stage of aging,with a long incubation period,are observed at 450 °C.Subsequently,the ordered face-centered tetragonal（FCT） Ni Mn phase nucleates and grows up with prolonging the aging time.The hardness and tensile strength of the alloy increase up to their maximum values with increasing the ordered particle size,i.e.,the strength of the alloy reaches 942 MPa after being aged at 450°C for 40h.The main cause of the age-hardening is considered to be precipitation strengthening due to the ordered FCT-Ni Mn particles.

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.

Pt/Co_3O_4/3DOM Al_2O_3:Highly effective catalysts for toluene combustion

Three-dimensionally ordered macro-/mesoporous alumina（3DOM Al2O3）-supported cobalt oxide and platinum nanocatalysts（xPt/yCo3O4/3DOM Al2O3,Pt mass fraction（x%）= 0-1.4%,Co3O4 mass fraction（y%） = 0-9.2%） were prepared using poly（methyl methacrylate） templating,incipient wetness impregnation and polyvinyl alcohol-protected reduction.The resulting xPt/yCo3O4/3DOM Al2O3 samples displayed a high-quality 3DOM architecture with macropores（180-200 nm in diameter） and mesopores（4-6 nm in diameter） together with surface areas in the range of 94 to 102m^2/g.Using these techniques,Co3O4 nanoparticles（NPs,18.3 nm） were loaded on the 3DOM Al2O3 surface,after which Pt NPs（2.3-2.5 nm） were uniformly dispersed on theyCo3O4/3DOM Al2O3.The1.3Pt/8.9Co3O4/3DOM Al2O3 exhibited the best performance for toluene oxidation,with a T（90%） value（the temperature required to achieve 90%toluene conversion） of 160 ℃ at a space velocity of20000 mL g^（-1） h^（-1）.It is concluded that the excellent catalytic performance of the 1.3Pt/8.9Co3O4/3DOM Al2O3 is owing to well-dispersed Pt NPs,the high concentration of adsorbed oxygen species,good low-temperature reducibility,and strong interaction between the Pt and Co3O4 NPs,as well as the unique bimodal porous structure of the support.

Preparation and improved photocatalytic activity of ordered mesoporous TiO_2 by evaporation induced self-assembly technique using liquid crystal as template

Ordered mesoporous TiO2 （OMPT） was prepared by an evaporation induced self-assembly technique using liquid crystal as template. The key factors affecting the methylene blue （MB） oxidation efficiency were investigated, including the initial concentration of MB, pH value and catalyst concentration. The results show that the obtained OMPT has high thermal stability and shows a 2D hexagonal mesostructure with the small particle size and high surface area, which lead to higher degradation efficiency than commercial P25 or nanoparticle TiO2 （NPT） fabricated by sol-gel process. The optimal conditions are 5 mg/L MB, pH 6 and 1.5 g/L OMPT for the fastest rate of MB degradation. Total organic carbon （TOC） analysis indicates complete mineralization of MB in 240 min by OMPT, with rate constant higher than NPT or P25.

New atom movement mechanism for tracking path on disordering AuCuI(A_8^(Au)A_4^(Cu)) compound

Taking experimental path on disordering AuCuI（AAuCu8A4）composed of A Au8 and ACu4 stem alloy genes as an example, three discoveries and a method were presented. The ability of Au Cu I（AAu Cu8 A4）to keep structure stabilization against changing temperature is attributed to the fact that the AAu8 and ACu4 potential well depths greatly surpass their vibration energies, which leads to the subequilibrium of experimental path. A new atom movement mechanism of AuCuI（AAuACu84）to change structure for suiting variation in temperature is the resonance activating-synchro alternating of alloy genes, which leads to heterogeneous and successive subequilibrium transitions. There exists jumping order degree, which leads to the existence of jumping Tj-temperature and an unexpected so-called ＂retro-effect＂ about jumping temperature retrograde shift to lower temperatures upon the increasing heating rate. A set of subequilibrium holographic network path charts were obtained by the experimental mixed enthalpy path method.

Synthesis of K-doped three-dimensionally ordered macroporous Mn_(0.5)Ce_(0.5)O_δ catalysts and their catalytic performance for soot oxidation

A series of K-doped Mn0.5Ce0.5Oδ （K-MCO） catalysts with three-dimensionally ordered macroporous （3DOM） structure and different K loadings were successfully synthesized using simple methods. These catalysts exhibited well-defined 3DOM nanostructure, which consisted of extensive interconnecting networks of spherical voids. The effects of the calcination temperature and calcination time on the morphological characteristics and crystalline forms of the catalysts were systematically studied. The catalysts showed high catalytic activity for the combustion of soot. 3DOM 20% K-MCO-4h catalyst, in particular, showed the highest catalytic activity of all of the catalysts studied （e.g., Ts0 = 331 ~C and Smco2 = 95.3%）. The occurrence of structural and synergistic effects among the K, Mn, and Ce atoms in the catalysts was favorable for enhancing their catalytic activity towards the combustion of diesel soot. Furthermore, the temperatures required for the complete combustion of the soot （〈400 ℃） were well within the exhaust temperature range （175-400 ℃）, which means that the accumulated soot can be removed under the conditions of the diesel exhaust gas. These catalysts could therefore be used in numerous practical applications because they are easy to synthesize, exhibit high catalytic activity, and can be made from low cost materials.

Effect of atomic structure on migration characteristic and solute segregation of ordered domain interfaces formed in Ni_(75)Al_xV_(25-x)

Based on the microscopic phase-field model, ordered domain interfaces formed between D022 （Ni3V） phases along [001] direction in Ni75AlxV25-x alloys were simulated, and the effects of atomic structure on the migration characteristic and solute segregation of interfaces were studied. It is found that the migration ability is related to the atomic structure of interfaces, and three kinds of interfaces can migrate except the interface （001）//（002） which has the characteristic of L12 （Ni3Al） structure. V atoms jump to the nearest neighbor site and substitute for Ni, and vice versa. Because of the site selectivity behaviors of jumping atoms, the number of jumping atoms during the migration is the least and the jumping distance of atoms is the shortest among all possible modes, and the atomic structures of interfaces are unchanged before and after the migration. The preferences and degree of segregation or depletion of alloy elements are also related to the atomic structure of interface.

Microstructure evolution and mechanical properties of Mg-7Gd-3Y-1Nd-1Zn-0.5Zr alloy

X-ray diffraction （XRD）, optical microscopy （OM）, scanning electronic microscopy （SEM）, transmission electron microscopy （TEM） and tensile tests at room temperature （RT） were performed to investigate the effect of homogenization on microstructure evolution and mechanical properties of Mg-7Gd-3Y-1Nd-1Zn-0.5Zr （mass fraction,%） alloy. The results indicate that the microstructure of the as-cast alloy is composed of α-Mg, （Mg, Zn）3RE phase and stacking fault （SF）, the homogenization results in the disappearance of （Mg, Zn）3RE phase and stacking fault （SF） as well as the emergence of 14H-type long-period stacking ordered （LPSO） phase. The ultimate tensile strength （UTS）, yield strength （YS） and elongation of the as-cast alloy are 187 MPa, 143 MPa and 3.1%, and the UTS, YS and elongation of the as-homogenized alloy are 229 MPa, 132 MPa and 7.2%, respectively.

Influence of Preparation Conditions on Structural Stability of Ordered Mesoporous Carbons Synthesized by Evaporation-induced Triconstituent Co-assembly Method

Various ordered mesoporous carbons （OMCs） have been prepared by evaporation-induced trieonstituent co-assembly method. Their mesostructural stability under different carbon content, aging time and acidity were conveniently monitored by X-ray diffraction, transmission electron microscopy, and N2 sorption isotherms techniques. The results show mesostruetural stability of OMCs is enhanced as the carbon content increases from 36% to 46%, further increasing carbon content deteriorates the mesostructural stability. Increasing aging time from 0.5 h to 5.0 h make the mesostructural stability go through an optimum （2.0 h） and gradually reduce framework shrinkage of the OMCs. Highly OMCs can only be obtained in the acidity range of 0.2-1.2 mol/L HC1, when the acidity is near the isoelectrie point of silica, the resulting OMCs have the best mesostructure stability. Under the optimum condition, the carbon content of 46%, aging time of 2.0 h, and 0.2 mol/L HCl, the resulting OMCs have the best mesostrueture stability and the highest BET surface areas of 2281 m2/g.

Influence of amorphous degree on crystallization kinetics of Zr_(60)Al_(15)Ni_(25) bulk metallic glass

The microstructure of as-cast Zr60Al15Ni25 bulk metallic glass was investigated by high-resolution transmission electron microscopy. It is found that there exist numerous short-range order regions （SRORs） in the metallic glass though it is identified to be amorphous by X-ray diffraction method. Furthermore, the amorphous degree shows a close correlation with the microstructure of corresponding mother ingot. The crystallization kinetics was investigated by differential scanning calorimetry under isochronal and isothermal conditions. The results show that the crystallization is triggered by the growth of the pre-existing SRORs and the growth is three-dimension diffusion-controlled. The amorphous degree of Zr60Al15Ni25 bulk metallic glass considerably influences its crystallization kinetics, namely, the more homogeneous distribution of atoms results in a more sluggish nucleation behavior.

Modeling household car ownership using ordered logistic regression model

Considering both the discrete and ordered nature of the household car ownership an ordered logistic regression model to predict household car ownership is established by using the data of Nanjing Household Travel Survey in the year 2012. The model results show that some household characteristics such as the number of driver licenses household income and home location are significant.Yet the intersection density indicating the street patterns of home location and the dummy near the subway and the bus stop density indicating the transit accessibility of home location are insignificant.The model estimation obtains a good γ2 the goodness of fit of the model and the model validation also shows a good performance in prediction.The marginal effects of all the significant explanatory variables are calculated to quantify the odds change in the household car ownership following a one-unit change in the explanatory variables.

Hybrid aggregation operator and its application to multiple attribute decision making problems

By combining the advantages of the additive weighted mean (AWM) operator and the ordered weighted averaging (OWA) operator, this paper first presents a hybrid operator for aggregating data information, and then proposes a hybrid aggregation (HA) operator-based method for multiple attribute decision making (MADM) problems. The theoretical analyses and the numerical results show that the HA operator generalizes both the AWM and OWA operators, and reflects the importance of both the given argument and the ordered position of the argument. Thus, the HA operator can reflect better real situations in practical applications. Finally, an illustrative example is given.

Method based on fuzzy linguistic scale and FIOWGA operator for decision-making problems

In this paper, we present a fuzzy linguistic scale, which is characterized by triangular fuzzy numbers on [1/9, 9], for the comparison between two alternatives, and introduce a possibility degree formula for comparing triangular fuzzy numbers. We utilize the fuzzy linguistic scale to construct a linguistic preference matrix, and propose a fuzzy induced ordered weighted geometric averaging (FIOWGA) operator to aggregate linguistic preference information. A method based on the fuzzy linguistic scale and FIOWGA operator for decision-making problems is presented. Finally, an illustrative example is given to verify the developed method and to demonstrate its feasibility and effectiveness.

Approach to obtaining weights of uncertain ordered weighted geometric averaging operator

The ordered weighted geometric averaging（OWGA） operator is extended to accommodate uncertain conditions where all input arguments take the forms of interval numbers. First, a possibility degree formula for the comparison between interval numbers is introduced. It is proved that the introduced formula is equivalent to the existing formulae, and also some desired properties of the possibility degree is presented. Secondly, the uncertain OWGA operator is investigated in which the associated weighting parameters cannot be specified, but value ranges can be obtained and the associated aggregated values of an uncertain OWGA operator are known. A linear objective-programming model is established; by solving this model, the associated weights vector of an uncertain OWGA operator can be determined, and also the estimated aggregated values of the alternatives can be obtained. Then the alternatives can be ranked by the comparison of the estimated aggregated values using the possibility degree formula. Finally, a numerical example is given to show the feasibility and effectiveness of the developed method.

Application of SAGE algorithm in PET image reconstruction using modified ordered subsets

A new method that uses a modified ordered subsets （MOS） algorithm to improve the convergence rate of space-alternating generalized expectation-maximization （SAGE） algorithm for positron emission tomography （PET） image reconstruction is proposed.In the MOS-SAGE algorithm,the number of projections and the access order of the subsets are modified in order to improve the quality of the reconstructed images and accelerate the convergence speed.The number of projections in a subset increases as follows：2,4,8,16,32 and 64.This sequence means that the high frequency component is recovered first and the low frequency component is recovered in the succeeding iteration steps.In addition,the neighboring subsets are separated as much as possible so that the correlation of projections can be decreased and the convergences can be speeded up.The application of the proposed method to simulated and real images shows that the MOS-SAGE algorithm has better performance than the SAGE algorithm and the OSEM algorithm in convergence and image quality.

Ultrasonic Study on Charge Ordering in Nd0.5Ca0.5Mn1-xAlxO3(x=0,0.03)

The ultrasonic, magnetic and transport properties of Nd0.5Ca0.5Mn1-xAlxO3 （x=0, 0.03） were studied from 15 to 300 K. The temperature dependencies of resistivity and magnetization show that Nd0.5Ca0.5MnO3 undergoes a charge ordering transition at TCO-257 K. An obvious softening of the longitudinal sound velocity above TCO and a dramatic stiffening below Too accompanied by an attenuation peak were observed. These features imply a strong electron phonom interaction via the Jahn-Teller effect iu the sample, Another broad attenuation peak was observed at around Tp-80 K. This anomaly is attributed to the phase separtion between the antiferromagnetic （AFM） and paramagnetic （PM） phases and gives a direct evidence for spin-phonon coupling in the compound. For the x=0.03 sample, both the minimum of sound velocity and attenuation peaks shift to a lower temperature. The results indicate that the charge ordering and CE-type AFM state in Nd0.5Ca0.5MnO3 are both partially suppressed by replacing Mn with A1.

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.