First‑principles study on electronic structure,optical and magnetic properties of rare earth elements X(X=Sc,Y,La,Ce,Eu)doped with two‑dimensional GaSe

The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious.

Comparative Study between Dielectric Properties and Compaction Parameters: Case Study on Three Laterite Quarries

This work studies the variability of the relationship between relative permittivity and compaction parameters as a function of certain geotechnical properties for different laterite types. This study allows to purpose the dielectric permittivity as a third compaction parameter allowing to obtain a non destructive control méthod. Preliminary studies on Diack laterite had shown a good correlation. Additional investigations are carried out to verify the possibility of generalizing this correlation to three new laterite careers: Ngoudiane, Yéba and Fandene. To proceed, particle size analysis, Atterberg limits, specific weight tests and compaction according to the modified Proctor test were performed on laterite samples. Using the radar method, experimental permittivities are determined for laterite samples by the point method of propagation times and confirmed by the diffraction hyperbole method. The geotechnical and radar data obtained allowed correlations between permittivity and water content on the one hand and between permittivity and dry density on the other. The results show that the maximum dry density as a function of permittivity corresponds with the optimum Proctor, which confirms the results previously obtained on Diack laterite.

Genome-Wide Association Study of Cooked Rice Textural Attributes and Starch Physicochemical Properties in indica Rice

Rice cooking and eating qualities(CEQ)are mainly determined by cooked rice textural parameters and starch physicochemical properties.However,the genetic bases of grain texture and starch properties in rice have not been fully understood.We conducted a genome-wide association study for apparent amylose content(AAC),starch pasting viscosities,and cooked rice textural parameters using 279 indica rice accessions from the 3000 Rice Genome Project.We identified 26 QTLs in the whole population and detected single nucleotide polymorphisms(SNPs)with the lowest P-value at the Waxy(Wx)locus for all traits except pasting temperature and cohesiveness.Additionally,we detected significant SNPs at the SUBSTANDARD STARCH GRAIN6(SSG6)locus for AAC,setback(SB),hardness,adhesiveness,chewiness(CHEW),gumminess(GUM),and resilience.We subsequently divided the population using a SNP adjacent to the Waxy locus,and identified 23 QTLs and 12 QTLs in two sub-panels,WxT and WxA,respectively.In these sub-panels,SSG6 was also identified to be associated with pasting parameters,including peak viscosity,hot paste viscosity,cold paste viscosity,and consistency viscosity.Furthermore,a candidate gene encoding monosaccharide transporter 5(OsMST5)was identified to be associated with AAC,breakdown,SB,CHEW,and GUM.In total,39 QTLs were co-localized with known genes or previously reported QTLs.These identified genes and QTLs provide valuable information for genetic manipulation to improve rice CEQ.

Study of hybrid nanofluid flow in a stationary cone-disk system with temperature-dependent fluid properties

Cone-disk systems find frequent use such as conical diffusers,medical devices,various rheometric,and viscosimetry applications.In this study,we investigate the three-dimensional flow of a water-based Ag-Mg O hybrid nanofluid in a static cone-disk system while considering temperature-dependent fluid properties.How the variable fluid properties affect the dynamics and heat transfer features is studied by Reynolds's linearized model for variable viscosity and Chiam's model for variable thermal conductivity.The single-phase nanofluid model is utilized to describe convective heat transfer in hybrid nanofluids,incorporating the experimental data.This model is developed as a coupled system of convective-diffusion equations,encompassing the conservation of momentum and the conservation of thermal energy,in conjunction with an incompressibility condition.A self-similar model is developed by the Lie-group scaling transformations,and the subsequent self-similar equations are then solved numerically.The influence of variable fluid parameters on both swirling and non-swirling flow cases is analyzed.Additionally,the Nusselt number for the disk surface is calculated.It is found that an increase in the temperature-dependent viscosity parameter enhances heat transfer characteristics in the static cone-disk system,while the thermal conductivity parameter has the opposite effect.

Microwave irradiation-induced alterations in physicochemical properties and methane adsorption capability of coals:An experimental study using carbon molecular sieve

In order to comprehend the applicability of microwave irradiation for recovering coalbed methane,it is necessary to evaluate the microwave irradiation-induced alterations in coals with varying levels of metamorphism.In this work,the carbon molecular sieve combined with KMnO_(4)oxidation was selected to fabricate carbon molecular sieve with diverse oxidation degrees,which can serve as model substances toward coals.Afterwards,the microwave irradiation dependences of pores,functional groups,and highpressure methane adsorption characteristics of model substances were studied.The results indicated that microwave irradiation causes rearrangement of oxygen-containing functional groups,which could block the micropores with a size of 0.40-0.60 nm in carbon molecular sieve;meanwhile,naphthalene and phenanthrene generated by macro-molecular structure pyrolysis due to microwave irradiation could block the micropores with a size of 0.70-0.90 nm.These alterations in micropore structure weaken the saturated methane adsorption capacity of oxidized carbon molecular sieve by 2.91%-23.28%,suggesting that microwave irradiation could promote methane desorption.Moreover,the increased mesopores found for oxidized carbon molecular sieve after microwave irradiation could benefit CH4 diffusion.In summary,the oxidized carbon molecular sieve can act as model substances toward coals with different ranks.Additionally,microwave irradiation is a promising technology to enhance coalbed methane recovery.

Adhesion property of AlCrNbSiTi high-entropy alloy coating on zirconium:experimental and theoretical studies

Experimental scratch tests and first-principles calculations were used to investigate the adhesion property of AlCrNbSiTi high-entropy alloy(HEA)coatings on zirconium substrates.AlCrNbSiTi HEA and Cr coatings were deposited on Zr alloy substrates using multi-arc ion plating technology,and scratch tests were subsequently conducted to estimate the adhesion property of the coatings.The results indicated that Cr coatings had better adhesion strength than HEA coatings,and the HEA coatings showed brittleness.The special quasi-random structure approach was used to build HEA models,and Cr/Zr and HEA/Zr interface models were employed to investigate the cohesion between the coatings and Zr substrate using first-principles calculations.The calculated interface energies showed that the cohesion between the Cr coating and the Zr substrate was stronger than that of the HEA coating with Zr.In contrary to Al or Si in the HEA coating,Cr,Nb,and Ti atoms binded strongly with Zr substrate.Based on the calculated elastic constants,it was found that low Cr and high Al content decreased the mechanical performances of HEA coatings.Finally,this study demonstrated the utilization of a combined approach involving first-principles calculations and experimental studies for future HEA coating development.

Mechanism study on the influence of surface properties on the synthesis of dimethyl carbonate from CO_(2)and methanol over ceria catalysts

The direct synthesis of dimethyl carbonate(DMC)from CO_(2)and methanol has attracted much attention as an environmentally benign and alternative route for conventional routes.Herein,a series of cerium oxide catalysts with various textural features and surface properties were prepared by the one-pot synthesis method for the direct DMC synthesis from CO_(2)and methanol,and the structure-performance relationship was investigated in detail.Characterization results revealed that both of surface acid-base properties and the oxygen vacancies contents decreased with the rising crystallinity at increasingly higher calcination temperature accompanied by an unexpectedly volcano-shaped trend of DMC yield observed on the catalysts.In situ diffuse reflectance infrared Fourier transform spectroscopy(DRIFTS)studies indicated that the adsorption rate of methanol is slower than that of CO_(2)and the methanol activation state largely influences the formation of key intermediate.Although the enhanced surface acidity-basicity and oxygen vacancies brought by low-temperature calcination could facilitate the activation of CO_(2),the presence of excess strongly basic sites on low-crystallinity sample was detrimental to DMC synthesis due to the preferred formation of unreactive mono/polydentate carbonates as well as the further impediment of methanol activation.Moreover,with the use of 2-cyanopyridine as a dehydration reagent,the DMC synthesis was found to be both influenced by the promotion from the rapid in situ removal of water and the inhibition from the competitive adsorption of hydration products on the same active sites.

Exploring the Path of Shantytown Renewal Based on the Theory of Environment-behavior Studies: A Case Study of the Northwest Area of Saihantala in Baotou City

The application of environment-behavior studies plays an important role in studying the renewal of shantytowns.One of the most humane ways of renewal is designing and constructing the necessary urban spatial environment from the perspective of human daily behavior.Most of the shantytown renovation projects currently carried out in China are mainly focused on demolition and reconstruction,which not only incurs high costs but also damages the original social structure and economic model.During the process of shantytown renewal,it should improve the urban landscape,living environment,and life quality of residents,and ensure the daily life of shantytown residents without increasing their economic burden,and preserve the traces of urban development.In order to achieve this goal,it should explore the renewal strategies of shantytowns from the perspective of environment-behavior studies through behavior maps,on-site research,and literature review.Updating and design from a human perspective often achieve faster and better development;the renewal of shantytowns should be a bottom-up approach and start from a grassroots perspective,completing the renovation design through the composition of the population and behavioral patterns.

Capillary Property of Entangled Porous Metallic Wire materials and Its Application in Fluid Buffers:Theoretical Analysis and Experimental Study

Strong impact does serious harm to the military industries so it is necessary to choose reasonable cushioning material and design effective buffers to prevent the impact of equipment.Based on the capillary property entangled porous metallic wire materials(EPMWM),this paper designed a composite buffer which uses EPMWM and viscous fluid as cushioning materials under the low-speed impact of the recoil force device of weapon equipment(such as artillery,mortar,etc.).Combined with the capillary model,porosity,hydraulic diameter,maximum pore diameter and pore distribution were used to characterize the pore structure characteristics of EPMWM.The calculation model of the damping force of the composite buffer was established.The low-speed impact test of the composite buffer was conducted.The parameters of the buffer under low-speed impact were identified according to the model,and the nonlinear model of damping force was obtained.The test results show that the composite buffer with EPMWM and viscous fluid can absorb the impact energy from the recoil movement effectively,and provide a new method for the buffer design of weapon equipment(such as artillery,mortar,etc.).

Comparative Study on Microstructure and Mechanical Properties of Coarse-grained WC-based Cemented Carbides Sintered with Ultrafine WC or (W+C) as Additives

The effects of ultrafine WC(WC_(UF),0.5μm) or W(1μm) and C(0.3μm)(W+C)_(UF) additives on the densification,microstructure and mechanical properties of coarse-grained cemented carbides were compared systematically.Overall,the cemented carbides with WC_(UF)/(W+C)_(UF) additives are almost fully densification to be higher than 99%,and the average grain size is kept above 2.8μm.The WC_(UF) additive assists grains to(truncated)trigonal prism shape by two dimensional(2D) growth,whereas the(W+C)_(UF) additive assists grains to rounded shape by three dimensional(3D) growth,lowers WC contiguity and increases face-centered-cubic Co.The hardness and bending strength of(75WC_(C)-15WC_(UF))-10Co are 86.6 HRA and 2 272 MPa,respectively,both higher than those of(75WC_(C)-15(W+C)_(UF))-10Co,which could be ascribed to the enhanced densification and unblemished grains.However,the fracture toughness of the(75WC_(C)-15(W+C)_(UF))-10Co is 23.5 MPa·m^(1/2),higher than that of the(75WC_(C)-15WC_(UF))-10Co due to the uniform WC-Co structure and flexible binder phase.

Solid-state impedance spectroscopy studies of dielectric properties and relaxation processes in Na_(2)O–V_(2)O_(5)–Nb_(2)O_(5)–P_(2)O_(5) glass

Solid-state impedance spectroscopy(SS-IS)was used to investigate the influence of structural modifications resulting from the addition of Nb2O5 on the dielectric properties and relaxation processes in the quaternary mixed glass former(MGF)system 35Na_(2)O–10V_(2)O_(5)–(55-x)P_(2)O_(5)–xNb_(2)O_(5)(x=0–40,mol%).The dielectric parameters,including the dielectric strength and dielectric loss,are determined from the frequency and temperature-dependent complex permittivity data,revealing a significant dependence on the Nb2O5 content.The transition from a predominantly phosphate glass network(x<10,region I)to a mixed niobate–phosphate glass net-work(10≤x≤20,region II)leads to an increase in the dielectric parameters,which correlates with the observed trend in the direct-cur-rent(DC)conductivity.In the predominantly niobate network(x≥25,region III),the highly polarizable nature of Nb5+ions leads to a fur-ther increase in the dielectric permittivity and dielectric strength.This is particularly evident in Nb-40 glass-ceramic,which contains Na_(13)Nb_(35)O_(94) crystalline phase with a tungsten bronze structure and exhibits the highest dielectric permittivity of 61.81 and the lowest loss factor of 0.032 at 303 K and 10 kHz.The relaxation studies,analyzed through modulus formalism and complex impedance data,show that DC conductivity and relaxation processes are governed by the same mechanism,attributed to ionic conductivity.In contrast to glasses with a single peak in frequency dependence of imaginary part of electrical modulus,M″(ω),Nb-40 glass-ceramic exhibits two distinct contributions with similar relaxation times.The high-frequency peak indicates bulk ionic conductivity,while the additional low-fre-quency peak is associated with the grain boundary effect,confirmed by the electrical equivalent circuit(EEC)modelling.The scaling characteristics of permittivity and conductivity spectra,along with the electrical modulus,validate time-temperature superposition and demonstrate a strong correlation with composition and modification of the glass structure upon Nb_(2)O_(5) incorporation.

Molecular simulation study of the microstructures and properties of pyridinium ionic liquid[HPy][BF_(4)]mixed with acetonitrile

The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.

A multi-mineral model for predicting petrophysical properties of complex metamorphic reservoirs:Case study of the Bozhong Depression,Bohai Sea

Interpreting reservoir properties through log data and logging responses in complex strata is critical for efficient petroleum exploitation,particularly for metamorphic rocks.However,the unsatisfactory accuracy of such interpretations in complex reservoirs has hindered their widespread application,resulting in severe inconvenience.In this study,we proposed a multi-mineral model based on the least-square method and an optimal principle to interpret the logging responses and petrophysical properties of complex hydrocarbon reservoirs.We began by selecting the main minerals based on a comprehensive analysis of log data,X-ray diffraction,petrographic thin sections and scanning electron microscopy(SEM)for three wells in the Bozhong 19-6 structural zone.In combination of the physical properties of these minerals with logging responses,we constructed the multi-mineral model,which can predict the log curves,petrophysical properties and mineral profile.The predicted and measured log data are evaluated using a weighted average error,which shows that the multi-mineral model has satisfactory prediction performance with errors below 11%in most intervals.Finally,we apply the model to a new well“x”in the Bozhong 19-6 structural zone,and the predicted logging responses match well with measured data with the weighted average error below 11.8%for most intervals.Moreover,the lithology is dominated by plagioclase,K-feldspar,and quartz as shown by the mineral profile,which correlates with the lithology of the Archean metamorphic rocks in this region.It is concluded that the multi-mineral model presented in this study provides reasonable methods for interpreting log data in complex metamorphic hydrocarbon reservoirs and could assist in efficient development in the future.

The Effect of External Pressure on Mechanical Properties of Aquamarine Gemstone Using First Principles Studies

Aquamarine gemstones are popular jewelry in the gemstone trade and are currently one of the important products in the world market because of their economic value. Aquamarine is a Beryllium Aluminium Silicate with the chemical formula Be3Al2Si6O18 and crystallizes in the hexagonal system with space group P6/mcc (192), and Tanzania has wide deposits of aquamarine gemstones. The quality of gemstone depends on its characteristic properties, including electronic, optical, and mechanical properties. In the present study, the effect of external pressure on mechanical properties including independent elastic constants and other related parameters such as Bulk modulus, Shear modulus, Young modulus, Poisson’s ratio, and Compressibility were studied. Density Function Theory in the forcite module of the material studies software on the external pressure within the range of 0 - 200 GPa on the optimized structure at electrostatic, Van der Waals and Ewald terms were used in this study. The results reveal that the independent elastic constants are mechanically unstable at 50 - 120 Gpa and are stable at 0 - 40 GPa and above 120 GPa, with the average bulk modulus, shear modulus, young modulus, Poisson’s ratio of 2319.9447, 652.3058, 1789.2236, and 0.26 respectively with the compressibility of 0.059921/TPa, this indicates that aquamarine gemstones are stable against strain and strongly against shear stress but opposing shear deformation. These values are within other crystalline materials found in the literature. This provides technological backing for the comprehensive valuation of mechanical properties, quality, and stability of gemstones available in Tanzania.

GGA + U Study of the Optical Properties of α-BeH2

The optical properties of α-BeH2 in an Orthorhombic crystal structure with the space group (Ibam) are investigated. We have calculated the optical properties including dielelectric function, refractive index and extinction coefficient, using density functional approach. A theoretical explanation of the relationship between the dielectric function and other optical constants has been provided. Furthermore, the real and imaginary components of the dielectric function have been examined. The effects of the exchange-correlation potentials (GGA and GGA + U) applied on this compound’s absorption peaks and edges have also been investigated. It was found that using the GGA + U approximation caused the conduction band to shift, which in turn caused the initial absorption peak to shift.

Unraveling the hydraulic properties of loess for landslide prediction:A study on variations in loess landslides in Lanzhou,Dingxi,and Tianshui,China

Loess has distinctive characteristics,leading to frequent landslide disasters and posing serious threats to the lives and properties of local re sidents.The involvement of water repre sents a critical factor in inducing loess landslides.This study focuses on three neighboring cities sequentially situated on the Loess Plateau along the direction of aeolian deposition of loess,namely Lanzhou,Dingxi,and Tianshui,which are densely populated and prone to landslide disasters.The variations in hydraulic properties,including water retention capacity and permeability,are investigated through Soil Water Characteristic Curve(SWCC)test and hydraulic conductivity test.The experimental findings revealed that Tianshui loess exhibited the highest water retention capacity,followed by Dingxi loess,while Lanzhou loess demonstrated the lowest water retention capacity.Contrastingly,the results for the saturated permeability coefficient were found to be the opposite:Tianshui loess showed the lowest permeability,whereas Lanzhou loess displayed the highest permeability.These results are supported and analyzed by scanning electron microscopy(SEM)observation.In addition,the water retention capacity is mathematically expressed using the van Genuchten model and extended to predict unsaturated hydraulic properties of loess.The experimental results exhibit a strong accordance with one another and align with the regional distribution patterns of disasters.

First-Principle Study on the Electronic Structure and Optical Property of New Diluted Magnetic Semiconductor(Y_(0.75)Ca_(0.25))(Cu_(0.75)Mn_(0.25))SO

The band structure,DOSs,and optical properties of(Y_(0.75)Ca_(0.25))(Cu_(0.75)Mn_(0.25))SO,including dielectric function,absorption function,reflection function,and energy loss spectrum were studied by using the first-principles calculation.The calculation results indicate that(Y_(0.75)Ca_(0.25))(Cu_(0.75)Mn_(0.25))SO is a direct bandgap semiconductor with a bandgap of 1.1 eV.The Fermi surface is asymmetric and exhibits spin splitting phenomenon.The new type of dilute magnetic semiconductor(Y_(0.75)Ca_(0.25))(Cu_(0.75)Mn_(0.25))SO exhibits significant light loss around 70 eV,with light reflection gradually increasing after 30 eV,and light absorption mainly occurring around 8-30 eV.These results also provide a basis for the discovery of more types of 1111 phase new dilute magnetic semiconductors in the future.

Experimental Study on Mechanical Properties of Self-Compacting Recycled Concrete

The application of self-compacting recycled concrete can solve the problem of environmental pollution caused by construction waste but its mechanical properties have not been unified and need further study.The strength of recycled concrete is unstable,and its performance still needs further study.The combination of fixed sand and stone volume method and free water cement ratio method is used to determine the mix ratio of self-compacting recycled concrete.24 sets of slump expansion tests and 24 sets of cube axial compression tests were carried out to study the effect of recycled aggregate replacement rate on the flow performance and axial compressive strength of self-compacting recycled concrete,and the performance conversion formula of self-compacting recycled concrete was given.The results show that with the increase of the regenerated coarse aggregate substitution rate,the fluidity and filling property of the self-compacting regenerated concrete mix decreased.The failure of self-compacting recycled concrete is mainly due to the failure of strength between old mortar and new mixture.As the substitution rate increases from 0 to 100%,the axial compressive strength decreases by 15.2%.

Study on the Effect of Fibers on the Properties of Asphalt Mastics

To study the influence of fiber on the properties of asphalt mortar,the properties of lignin fiber,polyester fiber,and basalt fiber were summarized and analyzed respectively.The high-and low-temperature properties of fiber asphalt mortar were studied and analyzed by using three indexes,rutting factor and tensile fracture energy.The results showed that all three kinds of fibers could improve the performance of asphalt mortar to varying degrees,with lignin fiber demonstrating the best effect,followed by basalt fiber and polyester fiber.The type the fiber can be selected based on the required thermal stability and cost depending on the project type.

Experimental study on thermal and mechanical properties of tailings-based cemented paste backfill with CaCl_(2)·6H_(2)O/expanded vermiculite shape stabilized phase change materials

CaCl_(2)·6H_(2)O/expanded vermiculite shape stabilized phase change materials(CEV)was prepared by atmospheric impregnation method.Using gold mine tailings as aggregate of cemented paste backfill(CPB)material,the CPB with CEV added was prepared,and the specific heat capacity,thermal conductivity,and uniaxial compressive strength(UCS)of CPB with different cement-tailing ratios and CEV addition ratios were tested,the influence of the above variables on the thermal and mechanical properties of CPB was analyzed.The results show that the maximum encapsulation capacity of expanded vermiculite for CaCl_(2)·6H_(2)O is about 60%,and the melting and solidification enthalpies of CEV can reach 98.87 J/g and 97.56 J/g,respectively.For the CPB without CEV,the specific heat capacity,thermal conductivity,and UCS decrease with the decrease of cement-tailing ratio.For the CPB with CEV added,with the increase of CEV addition ratio,the specific heat capacity increases significantly,and the sensible heat storage capacity and latent heat storage capacity can be increased by at least 10.74%and 218.97%respectively after adding 12%CEV.However,the addition of CEV leads to the increase of pores,and the thermal conductivity and UCS both decrease with the increase of CEV addition.When cement-tailing ratio is 1:8 and 6%,9%,and 12%of CEV are added,the 28-days UCS of CPB is less than 1 MPa.Considering the heat storage capacity and cost price of backfill,the recommended proportion scheme of CPB material presents cement-tailing ratio of 1:6 and 12%CEV,and the most recommended heat storage/release temperature cycle range of CPB with added CEV is from 20 to 40℃.This work can provide theoretical basis for the utilization of heat storage backfill in green mines.