Effect of liquid-liquid structure transition on solidification of Sn-Bi alloys

The effect of the liquid-liquid structure transition(L-LST) on the solidification behaviors and morphologies of Sn-Bi alloys was studied further. The results show that the undercooling of the primary and eutectic phase increases and the microstructure becomes finer after solidifying from the melt experiencing the L-LST. In the meantime, in hypoeutectic alloy, when solidifying from the melt experiencing the L-LST, the morphology of primary phase changes from the fir-tree crystal into the equiaxed crystal, and less primary phase and more eutectic structure are observed. Moreover, in eutectic alloy, the spacing of eutectic phase decreases markedly. These investigations would be beneficial to further exploration of the correlation between the melt structure and the micro mechanism of solidification.

From VIB‑to VB‑Group Transition Metal Disulfides:Structure Engineering Modulation for Superior Electromagnetic Wave Absorption

The laminated transition metal disulfides(TMDs),which are well known as typical two-dimensional(2D)semiconductive materials,possess a unique layered structure,leading to their wide-spread applications in various fields,such as catalysis,energy storage,sensing,etc.In recent years,a lot of research work on TMDs based functional materials in the fields of electromagnetic wave absorption(EMA)has been carried out.Therefore,it is of great significance to elaborate the influence of TMDs on EMA in time to speed up the application.In this review,recent advances in the development of electromagnetic wave(EMW)absorbers based on TMDs,ranging from the VIB group to the VB group are summarized.Their compositions,microstructures,electronic properties,and synthesis methods are presented in detail.Particularly,the modulation of structure engineering from the aspects of heterostructures,defects,morphologies and phases are systematically summarized,focusing on optimizing impedance matching and increasing dielectric and magnetic losses in the EMA materials with tunable EMW absorption performance.Milestones as well as the challenges are also identified to guide the design of new TMDs based dielectric EMA materials with high performance.

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.

Molecular dynamics simulation of relationship between local structure and dynamics during glass transition of Mg_7Zn_3 alloy

The rapid solidification process of Mg7Zn3 alloy was simulated by the molecular dynamics method. The relationship between the local structure and the dynamics during the liquid-glass transition was deeply investigated. It was found that the Mg-centered FK polyhedron and the Zn-centered icosahedron play a critical role in the formation of Mg7Zn3 metallic glass. The self-diffusion coefficients of Mg and Zn atoms deviate from the Arrhenius law near the melting temperature and then satisfy the power law. According to the time correlation functions of mean-square displacement, incoherent intermediate scattering function and non-Gaussian parameter, it was found that the β-relaxation in Mg7Zn3 supercooled liquid becomes more and more evident with decreasing temperature, and the α-relaxation time rapidly increases in the VFT law. Moreover, the smaller Zn atom has a faster relaxation behavior than the Mg atom. Some local atomic structures with short-range order have lower mobility, and they play a critical role in the appearance of cage effect in theβ-relaxation regime. The dynamics deviates from the Arrhenius law just at the temperature as the number of local atomic structures begins to rapidly increase. The dynamic glass transition temperature （Tc） is close to the glass transition point in structure （TgStr）.

Pressure-induced magnetic phase and structural transition in SmSb_(2)

Motivated by the recent discovery of unconventional superconductivity around a magnetic quantum critical point in pressurized CeSb_(2),here we present a high-pressure study of an isostructural antiferromagnetic(AFM) SmSb_(2) through electrical transport and synchrotron x-ray diffraction measurements.At P_(C)~2.5 GPa,we found a pressure-induced magnetic phase transition accompanied by a Cmca→P4/nmm structural phase transition.In the pristine AFM phase below P_(C),the AFM transition temperature of SmSb_(2) is insensitive to pressure;in the emergent magnetic phase above P_(C),however,the magnetic critical temperature increases rapidly with increasing pressure.In addition,at ambient pressure,the magnetoresistivity(MR) of SmSb_(2) increases suddenly upon cooling below the AFM transition temperature and presents linear nonsaturating behavior under high field at 2 K.With increasing pressure above P_(C),the MR behavior remains similar to that observed at ambient pressure,both in terms of temperature-and field-dependent MR.This leads us to argue an AFM-like state for SmSb_(2) above P_(C).Within the investigated pressure of up to 45.3 GPa and the temperature of down to 1.8 K,we found no signature of superconductivity in SmSb_(2).

Direct observation of ordered-disordered structural transition of MoS_(2)-confined ionic liquids

Ionic liquids(ILs)are an emerging class of media of fundamental importance for chemical engineering,especially due to their interaction with solid surfaces.Here,we explore the growth phenomenon of surface-confined ILs and reveal a peculiar structural transition behavior from order to disorder above a threshold thickness.This behavior can be explained by the variation of interfacial forces with increasing distance from the solid surface.Direct structural observation of different ILs highlights the influence of the ionic structure on the growth process.Notably,the length of the alkyl chain in the cation is found to be a determining factor for the ordering trend.Also,the thermal stability of surface-confined ILs is investigated in depth by controlling annealing treatments.It is found that the ordered monolayer ILs exhibit high robustness against high temperatures.Our findings provide new perspectives on the properties of surface-confined ILs and open up potential avenues for manipulating the structures of nanometer-thick IL films for various applications.

Structural Design of Roadbed and Pavement in Transition Section of Roads and Bridges

As the lifeline of social development,road and bridge projects are the main channel to realize resource transportation and economic circulation.Ensuring the quality of road and bridge project construction is crucial for the development of society,the economy,and people’s livelihoods.This paper studies the design of roadbed pavement structures in road and bridge transition sections.It aims to provide technical references and significance for China’s road and bridge engineering design and construction units,promoting scientific and standardized design in these actions.This will contribute to the safety and stable operation of road and bridge projects,offering effective technical support.Furthermore,it seeks to foster the sustainable and healthy development of China’s road and bridge engineering on a macro level.

Full-Sized Pore Structure and Fractal Characteristics of Marine-Continental Transitional Shale: A Case Study in Qinshui Basin, North China

Based on 10 shale samples collected from 4 wells in Qinshui Basin,we investigate the full-sized pore structure and fractal characteristics of Marine-Continental transitional shale by performing organic geochemistry,mineralogical composition,Nitrogen gas adsorption(N2 adsorption)and Nuclear Magnetic Resonance(NMR)measurements and fractal analysis.Results show that the TOC content of the shale samples is relatively high,with an average value of 2.44wt%,and the thermal evolution is during the mature-over mature stage.The NMR T2 spectrum can be used to characterize the fullsized pore structure characteristics of shale.By combining N2 adsorption pore structure parameters and NMR T2 spectrums,the surface relaxivity of samples are calculated to be between 1.7877 um/s and 5.2272 um/s.On this basis,the T2 spectrums are converted to full-sized pore volume and surface area distribution curves.The statistics show that the pore volume is mainly provided by mesopore,followed by micropore,and the average percentages are 65.04%and 30.83%respectively;the surface area is mainly provided by micropore,followed by mesopore,and the average percentages are 60.8004%and 39.137%respectively;macropore contributes little to pore volume and surface area.The pore structure characteristics of shale have no relationship with TOC,but strong relationships with clay minerals content.NMR fractal dimensions Dmicro and Dmeso have strong positive relationships with the N2 adsorption fractal dimensions D1 and D2 respectively,indicating that Dmicro can be used to characterize the fractal characteristics of pore surface,and Dmeso can be used to characterize the fractal characteristics of pore structure.The shale surface relaxivity is controlled by multiple factors.The increasing of clay mineral content,pore surface area,pore surface fractal dimension and the decreasing of average pore size,will all lead to the decreasing of shale surface relaxivity.

Electronic structures and elastic properties of monolayer and bilayer transition metal dichalcogenides MX_2(M= Mo,W;X= O,S,Se,Te):A comparative first-principles study

First-principle calculations with different exchange-correlation functionals, including LDA, PBE, and vd W-DF functional in the form of opt B88-vd W, have been performed to investigate the electronic and elastic properties of twodimensional transition metal dichalcogenides（TMDCs） with the formula of MX2（M = Mo, W; X = O, S, Se, Te） in both monolayer and bilayer structures. The calculated band structures show a direct band gap for monolayer TMDCs at the K point except for MoO2 and WO2. When the monolayers are stacked into a bilayer, the reduced indirect band gaps are found except for bilayer WTe2, in which the direct gap is still present at the K point. The calculated in-plane Young moduli are comparable to that of graphene, which promises possible application of TMDCs in future flexible and stretchable electronic devices. We also evaluated the performance of different functionals including LDA, PBE, and opt B88-vd W in describing elastic moduli of TMDCs and found that LDA seems to be the most qualified method. Moreover, our calculations suggest that the Young moduli for bilayers are insensitive to stacking orders and the mechanical coupling between monolayers seems to be negligible.

Analysis of Transition Mechanism of Cubic Boron Nitride Single Crystals under High Pressure-High Temperature with Valence Electron Structure Calculation

The possibilities of hexagonal boron nitride(hBN) and lithium boron nitride(Li_3BN_2) transition into cubic boron nitride(cBN) under synthetic pressure 5.0 GPa and synthetic temperature 1700 K are analyzed with the use of the empirical electron theory of solids and molecules. The relative differences in electron density are calculated for dozens of bi-phase interfaces hBN/cBN, Li_3BN_2/cBN. These relative differences of hBN/cBN are in good agreement with the first order of approximation(<10%), while those of Li_3BN_2/cBN are much greater than 10%.This analysis suggests that Li_3BN_2 is impossible to be intermediate phase but is a catalyst and cBN should be directly transformed by hBN.

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.

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

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Key structure in laminar-turbulent transition of boundary layer with streaky structures

A numerical simulation is performed to find out a key vortical structure in the laminar-turbulent transition. A low-speed streak is generated inside a laminar boundary layer using an isolated cuboid roughness, aimed at providing an environment unstable to outer disturbances. Then, a short duration jet is issued into the boundary layer. When the jet velocity is low, some vortices appear in the boundary layer, but the transition of the boundary layer does not take place.However, when the jet velocity exceeds a certain threshold, two vortices newly appear above the elongated legs of a V-shaped vortex and only one of them is stretched and survives. After that,vortices are generated one after another around the survived one. By comparing the decayed and the survived vortices, it is found that the difference in their heights is the key characteristic which leads to the transition.

Modifying element diffusion pathway by transition layer structure in high-entropy alloy particle reinforced Cu matrix composites

The Al0.3CoCrFeNi high-entropy alloy(HEA)particles reinforced Cu matrix composites(CMCs)were fabricated by mechanical alloying and sintering.Transition layer structure was obtained by multi-step ball milling to investigate the related influence on element diffusion behavior and wear properties of CMCs.The results indicate that a new Cu transition layer is generated,and the thickness is about 5μm.Cr element diffuses into the interface via the transition layer,which forms the complex oxide.Because of the structure of Cu transition layer,the diffusion rates of Ni,Co and Fe increase,especially the Ni element.The wear resistance of CMCs is improved by 30%,which is due to the improvement of interface bonding strength,compared with the CMCs without transition layer.This method is applicable to the development of advanced HEA reinforced metallic matrix composites.

Atomic structure and transition properties of H-like Al in hot and dense plasmas

The atomic structure and transition properties of H-like Al embedded in hot and dense plasmas are investigated using modified GRASP2 K code. The plasma screening effect on the nucleus is described using the self-consistent field ion sphere model. The effective nuclear potential decreases much more quickly with increasing average free electron density,but increases slightly with increasing electron temperature. The variations of the transition energies, transition probabilities,and oscillator strengths with the free electron density and electron temperature are the same as that of the effective nuclear potential. The results reported in this work agree well with other available theoretical results and are useful for plasma diagnostics.

Synthesis and Structures of A Series of Novel Rare Earth Transition Metal Sulfates

Seven new rare earth transition metal sulfates were synthesized by hydrothermal reactions under conditions slightly above the critical point of water. Their crystal structures were determined from single crystal X-ray data. The compositions of the new compounds can be represented by two general formulae ： REM （OH） 3 （SO4） and RE2M （OH） 3 （SO4） 2F （H2O） with RE = Gd, Tb, Dy ; M = Ni, Cu. Three different crystal structure types were found for the formula REM （OH） 3 （SO4）. The structures of the new compounds all feature infinite chains of REOn coordination polyhedra, which are connected to chains of CuO6 or NiO6 octabedra. The limited size range of the rare earth cations observed in these compounds is most likely because of interactions between the octabedral chains and the chains of REOn polyhedra. The new compounds are closely related to the known yttrium transition metal sulfates.

Liquid−liquid structure transition in metallic melt and its impact on solidification:A review

Understanding the nature of liquid structures and properties has always been a hot field in condensed matter physics and metallic materials science.The liquid is not homogeneous and the local structures inside change discontinuously with temperature,pressure,etc.The liquid will experience liquid−liquid structure transition under a certain condition.Liquid−liquid structure transition widely exists in many metals and alloys and plays an important role in the final microstructure and the properties of the solid alloys.This work provides a comprehensive review on this unique structure transition in the metallic liquid together with the recent progress of its impact on the following microstructure and properties after solidification.These effects are discussed by integrating them into different experimental results and theoretical considerations.The application of liquid−liquid structure transition as a strategy to tailor the properties of metals and alloys is proven to be practical and efficient.

First-principles study on the electronic structure transition ofβ-UH3 under high pressure

We investigate the electronic properties of stableβ-UH3 under high pressure up to 75 GPa within the first-principles DFT+U formalism with pressure-dependent U in a self-consistent calculation,and we find an electronic structure transition at about 20 GPa due to the quantum process of localization and itinerancy for partially filled uranium 5f electrons.The electronic structure transition is examined from four perspectives:magnetization,band structure,density of states,and 5f electron energy.On the basis of the density of states of 5f electrons,we propose an order parameter,namely,the 5f electron energy,to quantify the electronic structure transition under pressure.Analogously to the isostructural transition in 3d systems,β-UH3 retains its magnetic order after the electronic structure transition;however,this is not accompanied by volume collapse at the transition point.Our calculation is helpful for understanding the electronic properties ofβ-UH3 under high pressure.

Synthesis,Crystal Structure and Optical and Photocatalytic Properties of a Discrete Cuprous Iodide Compound with a Transition Metal Complex Cation

With transition metal complex, a discrete cuprous iodide compound, namely, [Ni（phen）3]2Cu6I10（1, phen = 1,10-phenanthroline） has been solvothermally synthesized and structurally characterized. Single-crystal X-ray diffraction studies revealed that compound 1 crystallizes in triclinic space group P1（No. 2） with a = 11.2694（2）, b = 12.3699（3）, c = 15.0387（3） ？, α = 102.840（2）, β = 105.215（2）, γ = 96.388（2）°, V = 1940.04（7） ^3, Z = 1, Dc = 2.438 g·cm^-3, F（000） = 1324, R = 0.0256 and w R = 0.0555（I 〉 2σ（I））. Compound 1 features a discrete anionic moiety of [Cu6I10]^4- charge-balanced by two metal complexes of [Ni（phen）3]2＋. The optical absorption edge of compound 1 was estimated to be 2.24 eV. Interestingly, nearly 95% of contaminant（crystal violet aqueous solution（CV）, 50 m L, 1.0 × 10^-5 M） could be decolorized after exposure to visible light within 30 min, illustrating an impressive photocatalytic activity of compound 1. The thermal stability of 1 has also been studied.

Influence of structural damage on evaluation of microscopic pore structure in marine continental transitional shale of the Southern North China Basin:A method based on the low-temperature N2 adsorption experiment

Structural damage from sample preparation processes such as cutting and polishing may change the pore structure of rocks.However,changes in pore structure caused by this structural damage from crushing and its effect on marine continental transitional shale have not been well documented.The changes of microscopic pore structure in marine continental transitional shale during the sample preparation have important research value for subsequent exploration and development of shale gas.In this study,the pore structures of transitional shale samples from the Shanxi-Taiyuan Formation of the Southern North China Basin under different degrees of damage were analyzed through low-temperature N;adsorption experiments,combined with X-ray diffraction,total organic carbon,vitrinite reflectance analysis,and scanning electron microscopy.The results showed that(1)With increasing structural damage,the specific surface area(SSA)changed within relatively tight bounds,while the pore volume(PV)varied significantly,and the growth rate(maximum)exhibited a certain critical value with the crushing mesh number increasing from 20 to 200.(2)The ratio of SSA to PV can be used as a potential proxy for evaluating the influence of changes in the pore structure.(3)Correlation analysis revealed that the microscopic pore structure of marine continental transitional shale from the Shanxi-Taiyuan Formations is mainly controlled by organic matter and clay minerals.Clay minerals play a leading role in the development of microscopic pores and changes in pore structure.