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.

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.

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.

Velocity structure in the South Yellow Sea basin based on first-arrival tomography of wide-angle seismic data and its geological implications

The South Yellow Sea basin is filled with Mesozoic-Cenozoic continental sediments overlying pre-Palaeozoic and Mesozoic-Palaeozoic marine sediments.Conventional multi-channel seismic data cannot describe the velocity structure of the marine residual basin in detail,leading to the lack of a deeper understanding of the distribution and lithology owing to strong energy shielding on the top interface of marine sediments.In this study,we present seismic tomography data from ocean bottom seismographs that describe the NEE-trending velocity distributions of the basin.The results indicate that strong velocity variations occur at shallow crustal levels.Horizontal velocity bodies show good correlation with surface geological features,and multi-layer features exist in the vertical velocity framework(depth:0–10 km).The analyses of the velocity model,gravity data,magnetic data,multichannel seismic profiles,and drilling data showed that high-velocity anomalies(>6.5 km/s)of small(thickness:1–2 km)and large(thickness:>5 km)scales were caused by igneous complexes in the multi-layer structure,which were active during the Palaeogene.Possible locations of good Mesozoic and Palaeozoic marine strata are limited to the Central Uplift and the western part of the Northern Depression along the wide-angle ocean bottom seismograph array.Following the Indosinian movement,a strong compression existed in the Northern Depression during the extensional phase that caused the formation of folds in the middle of the survey line.This study is useful for reconstructing the regional tectonic evolution and delineating the distribution of the marine residual basin in the South Yellow Sea basin.

Investigation on the crystal structure and mechanical properties of the ternary compound Mg_(11-x)Zn_(x)Sr combined with experimental measurements and first-principles calculations

A new ternary compound,Mg_(11-x)Zn_(x)Sr in the Mg-Zn-Sr system was observed and studied using Scanning Electron Microscopy(SEM),Energy-Dispersive Spectroscope(EDS),X-Ray Diffraction(XRD)and Transmission Electron Microscopy(TEM).The XRD patterns were refined by the Rietveld refinement method and the results revealed that the crystallized Mg_(11-x)Zn_(x)Sr phase belonged to tetragonal I41/amd space group and had the Cd_(11)Ba prototype.The Mg atoms were successfully doped into Zn_(11)Sr crystal lattice by occupying Zn atomic sites.Moreover,the Rietveld refinement and computational results demonstrated a gradual decrease in the a-axis and c-axis lattice parameters with decreasing concentration levels of Mg coordination substitution in the lattice of Mg_(11-x)Zn_(x)Sr compound.The elastic constants and modulus of the Mg_(11-x)Zn_(x)Sr compounds calculated by first-principles calculations(FPC)indicated they were increased with the increasing of Zn content.The variation of hardness,D-band widths and the total density of states for Mg_(11-x)Zn_(x)Sr compounds with Zn content was discussed.

A comparison study on structure-function relationship of polysaccharides obtained from sea buckthorn berries using different methods:antioxidant and bile acid-binding capacity

In this study,the structural characters,antioxidant activities and bile acid-binding ability of sea buckthorn polysaccharides(HRPs)obtained by the commonly used hot water(HRP-W),pressurized hot water(HRP-H),ultrasonic(HRP-U),acid(HRP-C)and alkali(HRP-A)assisted extraction methods were investigated.The results demonstrated that extraction methods had significant effects on extraction yield,monosaccharide composition,molecular weight,particle size,triple-helical structure,and surface morphology of HRPs except for the major linkage bands.Thermogravimetric analysis showed that HRP-U with filamentous reticular microstructure exhibited better thermal stability.The HRP-A with the lowest molecular weight and highest arabinose content possessed the best antioxidant activities.Moreover,the rheological analysis indicated that HRPs with higher galacturonic acid content and molecular weight showed higher viscosity and stronger crosslinking network(HRP-C,HRP-W and HRP-U),which exhibited stronger bile acid binding capacity.The present findings provide scientific evidence in the preparation technology of sea buckthorn polysaccharides with good antioxidant and bile acid binding capacity which are related to the structure affected by the extraction methods.

Mechanical responses of anchoring structure under triaxial cyclic loading

Dynamic load on anchoring structures(AS)within deep roadways can result in cumulative damage and failure.This study develops an experimental device designed to test AS under triaxial loads.The device enables the investigation of the mechanical response,failure mode,instability assessment criteria,and anchorage effect of AS subjected to combined cyclic dynamic-static triaxial stress paths.The results show that the peak bearing strength is positively correlated with the anchoring matrix strength,anchorage length,and edgewise compressive strength.The bearing capacity decreases significantly when the anchorage direction is severely inclined.The free face failure modes are typically transverse cracking,concave fracturing,V-shaped slipping and detachment,and spallation detachment.Besides,when the anchoring matrix strength and the anchorage length decrease while the edgewise compressive strength,loading rate,and anchorage inclination angle increase,the failure intensity rises.Instability is determined by a negative tangent modulus of the displacement-strength curve or the continued deformation increase against the general downward trend.Under cyclic loads,the driving force that breaks the rock mass along the normal vector and the rigidity of the AS are the two factors that determine roadway stability.Finally,a control measure for surrounding rock stability is proposed to reduce the internal driving force via a pressure relief method and improve the rigidity of the AS by full-length anchorage and grouting modification.

Carbon Emission Effects Driven by Evolution of Chinese Dietary Structure from 1987 to 2020

Exploring carbon emission effects based on the evolution of residents’ dietary structure to achieve the carbon neutrality goal and mitigate climate change is an important task.This study took China as the research object(data excluding Hong Kong,Macao and Taiwan) and used the carbon emission coefficient method to quantitatively measure the food carbon emissions from 1987–2020,then analyzed the carbon emission effects under the evolution of dietary structure.The results showed that during the study period,the Chinese dietary structure gradually changed to a high-carbon consumption pattern.The dietary structure of urban residents developed to a balanced one,while that of rural residents developed to a high-quality one.During the study period,the per capita food carbon emissions and total food consumption of Chinese showed an increasing trend.The per capita food carbon emissions of residents in urban and rural showed an overall upward trend.The total food carbon emissions in urban increased significantly,while that in rural increased first and then decreased.The influence of beef and mutton on carbon emissions is the highest in dietary structure.Compared with the balanced dietary pattern,the food carbon emissions of Chinese residents had not yet reached the peak,but were evolving to a high-carbon consumption pattern.

OptoGPT: A foundation model for inverse design in optical multilayer thin film structures

Optical multilayer thin film structures have been widely used in numerous photonic applications.However,existing inverse design methods have many drawbacks because they either fail to quickly adapt to different design targets,or are difficult to suit for different types of structures,e.g.,designing for different materials at each layer.These methods also cannot accommodate versatile design situations under different angles and polarizations.In addition,how to benefit practical fabrications and manufacturing has not been extensively considered yet.In this work,we introduce OptoGPT(Opto Generative Pretrained Transformer),a decoder-only transformer,to solve all these drawbacks and issues simultaneously.

Seismic response of a mid-story isolated structure considering SSI in mountainous areas under long-period earthquakes

At present,there is not much research on mid-story isolated structures in mountainous areas.In this study,a model of a mid-story isolated structure considering soil-structure interaction(SSI)in mountainous areas is established along with a model that does not consider SSI.Eight long-period earthquake waves and two ordinary earthquake waves are selected as inputs for the dynamic time history analysis of the structure.The results show that the seismic response of a mid-story isolated structure considering SSI in mountainous areas can be amplified when compared with a structure that does not consider SSI.The structure response under long-period earthquakes is larger than that of ordinary earthquakes.The structure response under far-field harmonic-like earthquakes is larger than that of near-fault pulse-type earthquakes.The structure response under near-fault pulse-type earthquakes is larger than that of far-field non-harmonic earthquakes.When subjected to long-period earthquakes,the displacement of the isolated bearings exceeded the limit value,which led to instability and overturning of the structure.The structure with dampers in the isolated story could adequately control the nonlinear response of the structure,effectively reduce the displacement of the isolated bearings,and provide a convenient,efficient and economic method not only for new construction but also to retrofit existing structures.

Tuning electronic structure of RuO_(2)by single atom Zn and oxygen vacancies to boost oxygen evolution reaction in acidic medium

The poor stability of RuO_(2)electrocatalysts has been the primary obstacles for their practical application in polymer electrolyte membrane electrolyzers.To dramatically enhance the durability of RuO_(2)to construct activity-stability trade-off model is full of significance but challenging.Herein,a single atom Zn stabilized RuO_(2)with enriched oxygen vacancies(SA Zn-RuO_(2))is developed as a promising alternative to iridium oxide for acidic oxygen evolution reaction(OER).Compared with commercial RuO_(2),the enhanced Ru–O bond strength of SA Zn-RuO_(2)by forming Zn-O-Ru local structure motif is favorable to stabilize surface Ru,while the electrons transferred from Zn single atoms to adjacent Ru atoms protects the Ru active sites from overoxidation.Simultaneously,the optimized surrounding electronic structure of Ru sites in SA ZnRuO_(2)decreases the adsorption energies of OER intermediates to reduce the reaction barrier.As a result,the representative SA Zn-RuO_(2)exhibits a low overpotential of 210 mV to achieve 10 mA cm^(-2)and a greatly enhanced durability than commercial RuO_(2).This work provides a promising dual-engineering strategy by coupling single atom doping and vacancy for the tradeoff of high activity and catalytic stability toward acidic OER.

Structure and immunomodulatory activity of Lentinus edodes polysaccharides modified by probiotic fermentation

Plant-based fermentations provide an untapped source for novel biotechnological applications.In this study,a probiotic named Lactobacillus fermentum 21828 was introduced to ferment Lentinus edodes.Polysaccharides were extracted from fermented and non-fermented L.edodes and purified via DEAE-52 and Sephadex G-100.The components designated F-LEP-2a and NF-LEP-2a were analyzed by FT-IR,HPGPC,HPAEC,SEM,GC-MS and NMR.The results revealed that probiotic fermentation increased the molecular weight from 1.16×10^(4) Da to 1.87×10^(4) Da and altered the proportions of glucose,galactose and mannose,in which glucose increased from 45.94%to 48.16%.Methylation analysis and NMR spectra indicated that F-LEP-2a and NF-LEP-2a had similar linkage patterns.Furthermore,their immunomodulatory activities were evaluated with immunosuppressive mice.NF-LEP and F-LEP improved immune organ indices,immunoglobulin(Ig G and Ig M)and cytokines concentrations;restored the antioxidation capacity of liver;and maintained the balance of gut microbiota.F-LEP displayed better moderating effects on the spleen index,immunoglobulin,cytokines and the diversity of gut microbiota than NF-LEP(200,400 mg/kg).Our study provides an efficient and environment-friendly way for the structural modification of polysaccharides,which helps to enhance their biological activity and promote their wide application in food,medicine and other fields.

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.

Quantitatively characterizing sandy soil structure altered by MICP using multi-level thresholding segmentation algorithm

The influences of biological,chemical,and flow processes on soil structure through microbially induced carbonate precipitation(MICP)are not yet fully understood.In this study,we use a multi-level thresholding segmentation algorithm,genetic algorithm(GA)enhanced Kapur entropy(KE)(GAE-KE),to accomplish quantitative characterization of sandy soil structure altered by MICP cementation.A sandy soil sample was treated using MICP method and scanned by the synchrotron radiation(SR)micro-CT with a resolution of 6.5 mm.After validation,tri-level thresholding segmentation using GAE-KE successfully separated the precipitated calcium carbonate crystals from sand particles and pores.The spatial distributions of porosity,pore structure parameters,and flow characteristics were calculated for quantitative characterization.The results offer pore-scale insights into the MICP treatment effect,and the quantitative understanding confirms the feasibility of the GAE-KE multi-level thresholding segmentation algorithm.

Web Layout Design of Large Cavity Structures Based on Topology Optimization

Large cavity structures are widely employed in aerospace engineering, such as thin-walled cylinders, blades andwings. Enhancing performance of aerial vehicles while reducing manufacturing costs and fuel consumptionhas become a focal point for contemporary researchers. Therefore, this paper aims to investigate the topologyoptimization of large cavity structures as a means to enhance their performance, safety, and efficiency. By usingthe variable density method, lightweight design is achieved without compromising structural strength. Theoptimization model considers both concentrated and distributed loads, and utilizes techniques like sensitivityfiltering and projection to obtain a robust optimized configuration. The mechanical properties are checked bycomparing the stress distribution and displacement of the unoptimized and optimized structures under the sameload. The results confirm that the optimized structures exhibit improved mechanical properties, thus offering keyinsights for engineering lightweight, high-strength large cavity structures.

Deep learning to estimate ocean subsurface salinity structure in the Indian Ocean using satellite observations

Accurately estimating the ocean subsurface salinity structure(OSSS)is crucial for understanding ocean dynamics and predicting climate variations.We present a convolutional neural network(CNN)model to estimate the OSSS in the Indian Ocean using satellite data and Argo observations.We evaluated the performance of the CNN model in terms of its vertical and spatial distribution,as well as seasonal variation of OSSS estimation.Results demonstrate that the CNN model accurately estimates the most significant salinity features in the Indian Ocean using sea surface data with no significant differences from Argo-derived OSSS.However,the estimation accuracy of the CNN model varies with depth,with the most challenging depth being approximately 70 m,corresponding to the halocline layer.Validations of the CNN model’s accuracy in estimating OSSS in the Indian Ocean are also conducted by comparing Argo observations and CNN model estimations along two selected sections and four selected boxes.The results show that the CNN model effectively captures the seasonal variability of salinity,demonstrating its high performance in salinity estimation using sea surface data.Our analysis reveals that sea surface salinity has the strongest correlation with OSSS in shallow layers,while sea surface height anomaly plays a more significant role in deeper layers.These preliminary results provide valuable insights into the feasibility of estimating OSSS using satellite observations and have implications for studying upper ocean dynamics using machine learning techniques.

Community structure and species diversity dynamics of a subtropical evergreen broad-leaved forest in China:2005 to 2020

Here,we characterize the temporal and spatial dynamics of forest community structure and species diversity in a subtropical evergreen broad-leaved forest in China.We found that community structure in this forest changed over a 15-year period.Specifically,renewal and death of common species was large,with the renewal of individuals mainly concentrated within a few populations,especially those of Aidia canthioides and Cryptocarya concinna.The numbers of individual deaths for common species were concentrated in the small and mid-diameter level.The spatial distribution of community species diversity fluctuated in each monitoring period,showing a more dispersed diversity after the 15-year study period,and the coefficient of variation on quadrats increased.In 2010,the death and renewal of the community and the spatial variation of species diversity were different compared to other survey years.Extreme weather may have affected species regeneration and community stability in our subtropical monsoon evergreen broad-leaved forests.Our findings suggest that strengthening the monitoring and management of the forest community will help better understand the long-and short-term causes of dynamic fluctuations of community structure and species diversity,and reveal the factors that drive changes in community structure.

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.

Enhancing electromagnetic wave absorption with core‐shell structured SiO_(2)@MXene@MoS_(2) nanospheres

Material composition and structural design are important factors influencing the electromagnetic wave(EMW)absorption performance of materials.To alleviate the impedance mismatch attributed to the high dielectric constant of Ti_(3)C_(2)T_(x)MXene,we have successfully synthesized core‐shell structured SiO_(2)@MXene@MoS_(2)nanospheres.This architecture,comprising SiO_(2) as the core,MXene as the intermediate layer,and MoS_(2) as the outer shell,is achieved through an electrostatic self‐assembly method combined with a hydrothermal process.This complex core‐shell structure not only provides a variety of loss mechanisms that effectively dissipate electromagnetic energy but also prevents self‐aggregation of MXene and MoS_(2) nanosheets.Notably,the synergistic combination of SiO_(2) and MoS_(2) with highly conductive MXene enables the suitable dielectric constant of the composites,ensuring optimal impedance matching.Therefore,the core‐shell structured SiO_(2)@MXene@MoS_(2) nanospheres exhibit excellent EMW absorption performance,featuring a remarkable minimum reflection loss(RL_(min))of−52.11 dB(2.4 mm).It is noteworthy that these nanospheres achieve an ultra‐wide effective absorption bandwidth(EAB)of 6.72 GHz.This work provides a novel approach for designing and synthesizing high‐performance EMW absorbers characterized by“wide bandwidth and strong reflection loss.”

Multi-Material Topology Optimization for Spatial-Varying Porous Structures

This paper aims to propose a topology optimization method on generating porous structures comprising multiple materials.The mathematical optimization formulation is established under the constraints of individual volume fraction of constituent phase or total mass,as well as the local volume fraction of all phases.The original optimization problem with numerous constraints is converted into a box-constrained optimization problem by incorporating all constraints to the augmented Lagrangian function,avoiding the parameter dependence in the conventional aggregation process.Furthermore,the local volume percentage can be precisely satisfied.The effects including the globalmass bound,the influence radius and local volume percentage on final designs are exploited through numerical examples.The numerical results also reveal that porous structures keep a balance between the bulk design and periodic design in terms of the resulting compliance.All results,including those for irregular structures andmultiple volume fraction constraints,demonstrate that the proposedmethod can provide an efficient solution for multiple material infill structures.