Four new deficient compounds in the R6B2C2QI4 family, LasCaSn2.75S4 1, Y6A10.67Ge2S14 2, Er5.33Si4S14 3 and Er4Ge4SI4 4, have been obtained via a precursor/flux method. Single-crystal analysis indicated that their cry...Four new deficient compounds in the R6B2C2QI4 family, LasCaSn2.75S4 1, Y6A10.67Ge2S14 2, Er5.33Si4S14 3 and Er4Ge4SI4 4, have been obtained via a precursor/flux method. Single-crystal analysis indicated that their crystal structures consist of three types of building blocks： RS7 （R = La/Ca for 1, R = Y for 2, R = Er for 3 and 4） mono-triangonal prism, CS6 （C = A1 for 1, C = Sn（2） for 2, C = Si（2） for 3, C = Ge（2） for 4） octahedron, and BS4 （B = Si for 1, B = Sn（1） for 2, B = Si（1） for 3, B = Ge（1） for 4） tetrahedron, as any other compounds belong to the R6B2C2Q14 family.展开更多
Two new quaternary sulfides,La3Sn0.25GeS71 and Sm3 Sn0.25GeS72,have been synthesized by a facile solid-state reaction,and their crystal structures were determined by singlecrystal X-ray diffraction analysis.The two co...Two new quaternary sulfides,La3Sn0.25GeS71 and Sm3 Sn0.25GeS72,have been synthesized by a facile solid-state reaction,and their crystal structures were determined by singlecrystal X-ray diffraction analysis.The two compounds crystallize in the P6 3 space group,and the crystal data are as follows-La3Sn0.25GeS7：a=10.3335（7）,c=5.8455（7）,Z=2;Sm3Sn0.25GeS7：a=9.999（3）,c=5.787（2）,Z=2.Single-crystal analysis indicated that the two compounds consist of three types of building blocks：LnS 8 anti-tetragonal prism,SnS 6 octahedron,and GeS 4 tetrahedron.展开更多
As part of our systematic research on the acentric rare earth chalcogenides, the ErAlGeS5/KBr, Er3AgGeS7/KBr and Er6Ge3S14/KBr systems were investigated and three compounds belonging to the R6B2C2Q14 （R = rare earth,...As part of our systematic research on the acentric rare earth chalcogenides, the ErAlGeS5/KBr, Er3AgGeS7/KBr and Er6Ge3S14/KBr systems were investigated and three compounds belonging to the R6B2C2Q14 （R = rare earth, B = 6-coordinated element, C = 4-coordinated element, Q = S and Se） family were identified. These compounds crystallize in the P63 space group, and the crystal data are as follows： Er3Ge1/4GeS7, a = 9.6480（14）, c = 5.7920（12） A^°, Z = 2; Er3Ge0.382（8）GeS7, a = 9.6360（14）, c = 5.8460（12） A^°, Z = 2; Er3Ge1/2GeS7, a = 9.6061（13）, c = 5.8346（18）A^°, Z = 2. Single-crystal analysis indicated that the Er3GexGeS7 （x = 1/4, 0.382（8）, 1/2） structures consist of three types of building blocks： ErS7, GeS4 and GeS6 units. Er3MxGeS7 are deficient compounds with the B sites occupied partly by Ge（Ⅳ） and/or Ge（Ⅱ）.展开更多
Temperature-programmed desorption(TPD)is a fundamental technique in surface science and heterogeneous catalysis for characterizing adsorption behavior,and for extracting key parameters such as adsorption energy.Howeve...Temperature-programmed desorption(TPD)is a fundamental technique in surface science and heterogeneous catalysis for characterizing adsorption behavior,and for extracting key parameters such as adsorption energy.However,the majority of existing TPD data is accessible in the form of published images,which lacks structured and quantitative datasets.This constrains its utility for rigorous quantitative analysis and computational modelling.Using carbon monoxide(CO)which is a widely adopted probe molecule,a curated and standardized dataset of CO-TPD is constructed,encompassing 14 transition-metal single-crystal surfaces,including copper(Cu)and ruthenium(Ru).By systematically extracting numerical data points from published spectra and applying normalization,essential spectral features such as peak shape are fully preserved.The dataset also documents relevant experimental parameters,including heating rates,and was developed using a standardized protocol for data collection and quality control.This resource serves as both a reference library to support the deconvolution of TPD spectra from complex catalysts and an experimental benchmark for calibrating parameters in theoretical models.By providing a reliable and accessible data function,this work advances the microscopic understanding and the rational design of catalyst active centers.展开更多
In-situ tensile tests were conducted on a chemically corroded third-generation single-crystal superalloy DD9 at 980 and 1100℃.The phase transformation in the surface areas during the tensile process was analyzed usin...In-situ tensile tests were conducted on a chemically corroded third-generation single-crystal superalloy DD9 at 980 and 1100℃.The phase transformation in the surface areas during the tensile process was analyzed using field emission scanning electron microscope,energy dispersive X-ray spectroscope,electron probe X-ray microanalysis,and transmission electron microscope.The phase transformation mechanism on the surface and the influence mechanism were studied through observation and dynamic calculation.During tensile tests at elevated temperatures,chemical corrosion promotes the precipitation of topologically close-packed(tcp)μphase andσphase on the alloy surface.Both the precipitation amount and size of these two phases on the surface at 1100℃are greater than those at 980℃.The precipitation of tcp phase on the alloy surface results in the formation of an influence layer on the surface area,and the distribution characteristics of alloying elements are significantly different from those of the substrate.The depth of the influence layer at 1100℃is greater than that at 980℃.The precipitation of tcp phase prompts the phase transition fromγphase toγ′phase around the tcp phase.展开更多
This investigation utilizes non-equilibrium molecular dynamics(NEMD)simulations to explore shockinduced spallation in single-crystal tantalumacross shock velocities of 0.75–4 km/s and initial temperatures from300 to ...This investigation utilizes non-equilibrium molecular dynamics(NEMD)simulations to explore shockinduced spallation in single-crystal tantalumacross shock velocities of 0.75–4 km/s and initial temperatures from300 to 2000 K.Two spallation modes emerge:classical spallation for shock velocity below 1.5 km/s,with solid-state reversible Body-Centered Cubic(BCC)to Face-Centered Cubic(FCC)orHexagonal Close-Packed(HCP)phase transformations and discrete void nucleation-coalescence;micro-spallation for shock velocity above 3.0 km/s,featuring complete shock-induced melting and fragmentation,with a transitional regime(2.0-2.5 km/s)of partial melting.Spall strength decreases monotonically with temperature due to thermal softening.Elevated temperatures delay void nucleation but increase density,expanding spall regions and enhancing structural disorder with reduced BCC recovery.For microspallation,melting exacerbates damage,causing smaller voids and intensified atomic ejection,which increases with temperature.Free surface velocity profiles indicate damage:in classical spallation,first drop marks nucleation,and pullback signals spall layers.In micro-spallation,the first drop is irrelevant,but remains valid.Temperature delays pullback signals and weakens Hugoniot Elastic Limit.This study clarifies temperature-shock coupling in Ta spallation,aiding failure prediction in high-temperature shock environments.展开更多
Two Co(Ⅱ)and Ni(Ⅱ)complexes were synthesized by synergistic coordination of 3,3-diphenylpropionic acid(HDPA)and 2,2′-bipyridylamine(PAm).The structures of complexes[Co(DPA)_(2)(PAm)]·2H_(2)O(1)and[Ni(DPA)_(2)(...Two Co(Ⅱ)and Ni(Ⅱ)complexes were synthesized by synergistic coordination of 3,3-diphenylpropionic acid(HDPA)and 2,2′-bipyridylamine(PAm).The structures of complexes[Co(DPA)_(2)(PAm)]·2H_(2)O(1)and[Ni(DPA)_(2)(PAm)]·2H_(2)O(2)were determined by single-crystal X-ray diffraction,IR spectroscopy,and powder X-ray diffraction.Hirshfeld surface analysis provided quantitative insights into the intermolecular interactions within the complexes,while molecular docking studies elucidated their binding modes and affinities toward urease.Furthermore,the biological activities of both complexes were systematically evaluated through a range of assays,including DNA binding,urease inhibition,antibacterial activity,and in vitro cytotoxicity against cancer cells.Both complexes exhibited binding affinity for DNA and displayed notable urease inhibitory activity.Under in vitro conditions,both complexes showed appreciable cytotoxicity toward HepG2 cells with efficacy comparable to clinically used platinumbased anticancer agents.CCDC:2479943,1;2479944,2.展开更多
Tin-lead(Sn-Pb)halide perovskite single crystals combine narrow bandgaps,long carrier diffusion lengths,and low trap densities,positioning them as ideal candidates for near-infrared(NIR)optoelectronics.However,convent...Tin-lead(Sn-Pb)halide perovskite single crystals combine narrow bandgaps,long carrier diffusion lengths,and low trap densities,positioning them as ideal candidates for near-infrared(NIR)optoelectronics.However,conventional growth strategies rely on bulk crystallization at elevated temperatures,leading to uncontrolled nucleation,Sn^(2+)oxidation,and poor compatibility with planar integration.Here,we develop a coordination-engineered crystallization strategy that enables direct,lowtemperature growth of micrometer-thick Sn-Pb single-crystal thin films on device-compatible substrates.By modulating metal-solvent coordination strength using a low-donor number cosolvent system,we delineate a narrow processing window that stabilizes precursor speciation,lowers the nucleation barrier,and guides directional crystal growth under mild thermal conditions(<40℃).The resulting crystal films exhibit smooth morphology,high crystallinity,compositional uniformity,and ultralow trap densities(~3.98×10^(12)cm^(-3)).When integrated into NIR photodetectors,these films deliver high responsivity(0.51 A W^(-1)at 900 nm),specific detectivity up to 3.6×10^(12)Jones,fast response(~188μs),and>25,000 cycles of ambient operational stability.This approach establishes a scalable platform for redox-stable,low-temperature growth of Sn-Pb perovskite crystal films and expands the processing-structure-function landscape for next-generation infrared optoelectronics.展开更多
Conformal truss-like lattice structures face significant manufacturability challenges in additive manufac-turing due to overhang angle limitations.To address this problem,we propose a novel angle-constrained optimizat...Conformal truss-like lattice structures face significant manufacturability challenges in additive manufac-turing due to overhang angle limitations.To address this problem,we propose a novel angle-constrained optimization method grounded in the global adjustment of nodal coordinates.First,a build direction is selected to minimize the number of violating struts.Then,an angular-constraint matrix is assembled from strut direction vectors,and analytical sensitivities with respect to nodal coordinates are derived to enable efficient constrained optimization under nonlinear angular inequality constraints.Numerical studies on two complex curved-surface lattices demonstrate that all overhang violations are eliminated while only minor changes are induced in global stiffness and strength.In particular,the maximum displacement of an ergonomic insole varies by only 2.87%after optimization.The results confirm the method’s versatility and engineering robustness,providing a practical approach for additive manufacturing-oriented lattice structure design.展开更多
Deployable Composite Thin-Walled Structures(DCTWS)are widely used in space applications due to their ability to compactly fold and self-deploy in orbit,enabled by cutouts.Cutout design is crucial for balancing structu...Deployable Composite Thin-Walled Structures(DCTWS)are widely used in space applications due to their ability to compactly fold and self-deploy in orbit,enabled by cutouts.Cutout design is crucial for balancing structural rigidity and flexibility,ensuring material integrity during large deformations,and providing adequate load-bearing capacity and stability once deployed.Most research has focused on optimizing cutout size and shape,while topology optimization offers a broader design space.However,the anisotropic properties of woven composite laminates,complex failure criteria,and multi-performance optimization needs have limited the exploration of topology optimization in this field.This work derives the sensitivities of bending stiffness,critical buckling load,and the failure index of woven composite materials with respect to element density,and formulates both single-objective and multi-objective topology optimization models using a linear weighted aggregation approach.The developed method was integrated with the commercial finite element software ABAQUS via a Python script,allowing efficient application to cutout design in various DCTWS configurations to maximize bending stiffness and critical buckling load under material failure constraints.Optimization of a classical tubular hinge resulted in improvements of 107.7%in bending stiffness and 420.5%in critical buckling load compared to level-set topology optimization results reported in the literature,validating the effectiveness of the approach.To facilitate future research and encourage the broader adoption of topology optimization techniques in DCTWS design,the source code for this work is made publicly available via a Git Hub link:https://github.com/jinhao-ok1/Topo-for-DCTWS.git.展开更多
Sandwich structures are widely favored for their lightweight,high strength and superior impact mitigation capabilities in blast mitigation and transportation safety applications.Their application in large-scale,high-e...Sandwich structures are widely favored for their lightweight,high strength and superior impact mitigation capabilities in blast mitigation and transportation safety applications.Their application in large-scale,high-energy rockfall protection remains limited due to their relatively low volumetric energy absorption efficiency and the complex fabrication processes of key energy-absorbing components.To address these limitations,this study proposes a novel sandwich structure incorporating mild steel tubes as core energy absorbers to efficiently mitigate highenergy rockfall impacts.A finite element model was developed in LS-DYNA to systematically investigate the deformation and energy absorption behaviors.Comprehensive parametric analyses were conducted to quantify the effects of key design variables,including tube wall thickness,tube spacing(number of tubes),and infill materials.The results demonstrate that increasing tube wall thickness significantly enhances ultimate energy absorption,with 12-mm-thick tubes absorbing 2.2 times more energy than 6-mm-thick tubes.Lateral constraints induced by adjacent tubes improve specific energy absorption per unit displacement by approximately 30%-45%.Furthermore,incorporating infill materials considerably enhances energy absorption,with aluminum foam infills achieving an 81%increase compared to empty tubes.Nevertheless,higher energy absorption capacity typically leads to greater peak impact forces,increasing the number of tubes offers a better balance between energy absorption and impact force,optimizing the structural performance.These findings provide valuable theoretical insights and practical guidelines for designing sandwich structures in civil and infrastructure engineering applications for effective rockfall protection.展开更多
Low-velocity impact tests are carried out to explore the energy absorption characteristics of bio-inspired lattices,mimicking the architecture of the marine sponge organism Euplectella aspergillum.These sea sponge-ins...Low-velocity impact tests are carried out to explore the energy absorption characteristics of bio-inspired lattices,mimicking the architecture of the marine sponge organism Euplectella aspergillum.These sea sponge-inspired lattice structures feature a square-grid 2D lattice with double diagonal bracings and are additively manufactured via digital light processing(DLP).The collapse strength and energy absorption capacity of sea sponge lattice structures are evaluated under various impact conditions and are compared to those of their constituent square-grid and double diagonal lattices.This study demonstrates that sea sponge lattices can achieve an 11-fold increase in energy absorption compared to the square-grid lattice,due to the stabilizing effect of the double diagonal bracings prompting the structure to collapse layer-bylayer under impact.By adjusting the thickness ratio in the sea sponge lattice,up to 76.7%increment in energy absorption is attained.It is also shown that sea-sponge lattices outperform well-established energy-absorbing materials of equal weight,such as hexagonal honeycombs,confirming their significant potential for impact mitigation.Additionally,this research highlights the enhancements in energy absorption achieved by adding a small amount(0.015 phr)of Multi-Walled Carbon Nanotubes(MWCNTs)to the photocurable resin,thus unlocking new possibilities for the design of innovative lightweight structures with multifunctional attributes.展开更多
Anchovies are key forage species in coastal and pelagic food webs,playing crucial ecological and commercial roles in marine ecosystems.Encrasicholina punctifer is a commercially and ecologically important species,yet ...Anchovies are key forage species in coastal and pelagic food webs,playing crucial ecological and commercial roles in marine ecosystems.Encrasicholina punctifer is a commercially and ecologically important species,yet little is known about its osteological development characteristics.Understanding these ontogenetic patterns is essential for explaining phylogenetic relationships within Clupeiformes,informing larval identification in ichthyoplankton surveys,and enhancing aquaculture practices.This study describes the ontogenetic characteristics of the appendicular and median skeletons and fin supports in E.punctifer larvae and juveniles,providing quantitative ontogenetic timelines to address gaps in engraulid developmental biology and contribute to teleost ontogeny research.Larval and juvenile specimens of E.punctifer;size range:3.00-34.56 mm standard length(SL)and notochord length(NL)collected from the Philippine Sea were processed using the standard Alizarin red and Alcian blue clearing-and-staining technique to differentiate ossified and cartilaginous elements.Specimens were examined under a stereo microscope and imaged with an HTC1600ISP digital camera for detailed morphological analysis of skeletal structures.Caudal complex development was evident by 5.55 mm NL,with the initial appearance of cartilaginous hypurals 1–2 and parhypural,followed by Hy3–5 at 6.08 mm NL.Cartilaginous Hy6 was visible by 9.58 mm SL in postflexion larvae.Six hypural bones were present from the postflexion to juvenile stage.Principal fin rays formed via intramembranous ossification at 6.32 mm NL,and segmentation was evident by 10.24 mm SL.Neural arch 1 appeared at 7.38 mm NL,preceding full haemal arch development.Uroneurals 1–2 and ural centra ossified by 9.58 mm SL,with Hy5 detached from U1 at 10.24 mm SL.Preural centra ossified before the arches.Epurals 1 and 2 were evident by 10.24 mm SL.Dorsal fin proximal radials developed anteriorly and distal radials posteriorly.Pectoral fin development initiated with an ossified cleithrum and the coracoscapular cartilage at 5.25 mm NL.By 10.24 mm SL,cartilaginous neural and haemal arches and spines were distinct.Uroneural 1 initially develops as cartilage.The formation of a pleurostyle aligns with clupeoid fish skeletal ontogeny.Dorsal and anal fin development follows a distinctive pattern,with variability in fin support development.Our results reveal accelerated caudal complex formation in E.punctifer and contribute new knowledge on the osteological characteristics of the genus Encrasicholina,and aid in understanding larval and juvenile ontogeny of marine teleosts.展开更多
Four distinct coordination polymers(CPs)were successfully synthesized by altering solvent types and adjusting ligand concentrations,and their crystal structures were investigated.[Co(L)(FDCA)(H_(2)O)_(2)]·0.5H_(2...Four distinct coordination polymers(CPs)were successfully synthesized by altering solvent types and adjusting ligand concentrations,and their crystal structures were investigated.[Co(L)(FDCA)(H_(2)O)_(2)]·0.5H_(2)O(1)was synthesized as a 2D structure using Coas the metal source,methanol‑water(4∶6,V/V)as the solvent,and specific concentrations of 2,5‑furandicarboxylic acid(H_(2)FDCA)and 1,3,5‑triimidazole benzene(L).Adjusting to pure water and lowering the concentration of L yielded the 1D chain structure of[Co(HL)2(H_(2)O)_(2)](FDCA)_(2)·6H_(2)O(2).Using Cu(Ⅱ)as the metal source,methanol/water(9∶1,V/V)as the solvent,and specific concentrations of L and H2FDCA,the 1D chain structure of[Cu(L)(FDCA)(H_(2)O)]·2H_(2)O(3)was synthesized.Upon increasing the concentrations of L and H2FDCA,and switching the solvent to pure water,the 1D chain structure of[Cu(HL)_(2)(H_(2)O)_(2)](FDCA)_(2)·6H_(2)O(4)was obtained.This shows that changing the solvent and ligand concentrations can affect the structural changes of CPs.In addition,the solid‑state photoluminescence of CPs 1‑4 at room temperature was studied,and their morphological changes were observed via scanning electron microscopy.Density functional theory calculations revealed that the negative charge concentrates on the O and N atoms of the ligand,facilitating ligand‑metal ion coordination.CCDC:2403934,1;2403935,2;2403936,3;2403938,4.展开更多
Background:Chronic inflammation is closely associated with the most common and socially significant prostate conditions,including benign prostatic hyperplasia(BPH),prostate cancer(PCa),and prostatitis syndromes.NIHcat...Background:Chronic inflammation is closely associated with the most common and socially significant prostate conditions,including benign prostatic hyperplasia(BPH),prostate cancer(PCa),and prostatitis syndromes.NIHcategory IV prostatitis(histologic prostatitis,HP)is defined as asymptomatic chronic inflammation of the prostate.The presence of lymphoid follicles,referred to as tertiary lymphoid structures(TLSs),along with benign lympho-epithelial lesions(BLELs),is among the key histological indicators of immune inflammation and can be assessed relatively easily.This study aimed to quantitatively assess TLSs and BLELs,as well as their relationship with the severity of HP.Methods:We investigated TLSs and BLELs in 110 prostatic specimens,including inflammatory and normal tissues,within the context of common prostate pathologies such as BPH and PCa.HP was graded as low-grade(LG)or high-grade(HG)based on the severity of inflammation.Results:TLSs were observed in 51 out of 110 cases(46.4%),while BLELs were identified in 78 cases(70.44%).Both TLSs and BLELs co-occurred in 45 cases(40.9%).Statistical analysis revealed a significant correlation between the presence of TLSs,BLELs(individually or combined),and HG-HP(p<0.001).Conclusions:This study is the first to quantitatively evaluate the immunopathologic patterns in the inflamed human prostate by analyzing the presence and cooccurrence of TLSs and BLELs.Their formation,likely triggered by antigenic stimuli and external factors,indicates a chronic inflammatory microenvironment.The strong association between TLSs,BLELs,and HG-HP underscores their potential role in HP aggressiveness.These findings suggest that TLSs and BLELs may be crucial contributors to the pathophysiology and morphogenesis of NIH-category IV prostatitis.Furthermore,TLS/BLEL formation may represent a hallmark of tissue autoimmunity,reflecting the immune or autoimmune phase of this prostatitis subtype.展开更多
Transition-metal dichalcogenides hosting multiple competing structural and electronic phases are thus ideal platforms for constructing polytype heterostructures with emergent quantum properties.However,controlling pha...Transition-metal dichalcogenides hosting multiple competing structural and electronic phases are thus ideal platforms for constructing polytype heterostructures with emergent quantum properties.However,controlling phase transitions to form diverse heterostructures inside a single crystal remains challenging.In this study,we realize vertical/lateral polytype heterostructures in a hole-doped Mott insulator via thermal annealing-induced structural transitions.Raman spectroscopy,atomic force microscopy and scanning Kelvin probe force microscopy confirm the coexistence of T-H polytype heterostructures.Atomic-scale scanning tunneling microscopy/spectroscopy measurements reveal the transparent effect in 1H/1T vertical heterostructures,where positive bias voltage induces in a pronounced superposition of the√13×√13 CDW of the 1T-layer on the 1H-layer.By systematically comparing the 1T/1H and 1T/1T interfaces,we demonstrate that the metallic 1H-layer induces a Coulomb screening effect on the 1T-layer,suppressing the formation of CDW domain walls and forming more ordered electronic states.These results clarify the interfacial coupling between distinct quantum many-body phases and establish a controllable pathway for constructing two-dimensional polytype heterostructures with tunable electronic properties.展开更多
Nitrogen-containing structures represent a significant branch exhibiting remarkable biological activity,surpassing non-nitrogen architectures.Given the vast array of nitrogen-containing compounds and their crucial rol...Nitrogen-containing structures represent a significant branch exhibiting remarkable biological activity,surpassing non-nitrogen architectures.Given the vast array of nitrogen-containing compounds and their crucial role in the pharmaceutical industry,chemists have been motivated to devise efficient,cost-effective,and practical methods for C-N bond formation.Significant advancements have been achieved in this cutting-edge field over the past few decades.This review aims to encapsulate the latest progress in C-N bond formation via the photocatalytic C-H amination process.Initially,we provide a comprehensive introduction to C-H amination transformations.Subsequently,we categorize these photochemical conversions into two parts:intramolecular and intermolecular C-H amination.To elucidate the underlying principles of specific illustrative examples,we have carefully chosen and elaborated on the reaction mechanisms,representative experimental outcomes,and applications.展开更多
Because of the developed surface of the Triply PeriodicMinimumSurface(TPMS)structures,polylactide(PLA)products with a TPMS structure are thought to be promising bio soluble implants with the potential for targeted dru...Because of the developed surface of the Triply PeriodicMinimumSurface(TPMS)structures,polylactide(PLA)products with a TPMS structure are thought to be promising bio soluble implants with the potential for targeted drug delivery.For implants,mechanical properties are key performance characteristics,so understanding the deformation and failure mechanisms is essential for selecting the appropriate implant structure.The deformation and fracture processes in PLA samples with different interior architectures have been studied through computer simulation and experimental research.Two TPMS topologies,the Schwarz Diamond and Gyroid architectures,were used for the sample construction by 3D printing.ANSYS software was utilized to simulate compressive deformation.It was found that under the same load,the vonMises stresses in the Gyroid structure are higher than those in the Schwartz Diamond structure,which was associated with the different orientations of the cells in the studied structures in relation to the direction of the loading axis.The deformation process occurs in the local regions of the studied TPMS structures.Maximum von Mises stresses were observed in the vertical parts of the structures oriented along the load direction.It was found that,unlike the Gyroid,the Schwartz Diamond structure contains a frame that forms unique stiffening ribs,which ensures the redistribution of the load under the vertical loading direction.An analysis of the mechanical characteristics of PLA samples with the Schwartz Diamond and Gyroid structures produced by the Fused Deposition Modeling(FDM)method was correlated with computer simulation.The Schwarz Diamond-type structure was shown to have a higher absorption energy than the Gyroid one.A study of the fracture in PLA samples with various cell sizes revealed a particular feature related to the samples’periodic surface topology and the 3D printing process.Scanning electron microscopic(SEM)studies of the samples deformed by compression showed thatwith an increase in the density of the samples,the failure mechanism changes from ductile to quasi-brittle due to the complex participation of both cell deformation and fiber deformation.展开更多
Functionally graded cellular structures(FGCSs)have a multitude of applications to a wide range of industries.Utilising the ever-progressing technology of additive manufacturing(AM),FGCSs can be applied to control mate...Functionally graded cellular structures(FGCSs)have a multitude of applications to a wide range of industries.Utilising the ever-progressing technology of additive manufacturing(AM),FGCSs can be applied to control material grading and achieve the desired mechanical properties.The current study explores the design and optimisation of FGCSs for AM,with a focus on improving the compression and impact performance of below knee(BK)prosthetic limbs made of thermoplastic polyurethane(TPU).A multiscale research methodology integrating topology optimization(TO),finite element analysis(FEA),and design of experiments(Do E)was adopted to optimise lattice structures in terms of stiffness and lightweight properties.Two-unit cell designs were considered in the study:Schwarz P gyroid and body-centered cubic(BCC).Response surface methodology(RSM)was implemented to analyse the effect of minimum and maximum cell wall thickness,cell size,and unit cell type on the mechanical performance of TPU FGCS structures.The results indicated that a Schwarz P FGCS structure with cell size,minimum and maximum cell wall thickness of 6,0.9 and 2.8 mm,respectively,could be optimal for a compromise between performance and weight.In this optimized case,stiffness and volume fraction values of 684 N/mm and 0.64 were obtained,respectively.The study also presents a proof-of-concept design for a BK prosthetic damper,highlighting the potential of FGCSs to enhance patient comfort,reduce manufacturing costs,and enable personalised designs through 3D scanning and AM.The obtained results could be a step forward towards the incorporation of AM technologies in prosthetics,offering a pathway to lightweight,cost-effective,and functionally tailored solutions.展开更多
Lithium manganese silicate(Li-Mn-Si-O)cathodes are key components of lithium-ion batteries,and their physical and mechanical properties are strongly influenced by their underlying crystal structures.In this study,a ra...Lithium manganese silicate(Li-Mn-Si-O)cathodes are key components of lithium-ion batteries,and their physical and mechanical properties are strongly influenced by their underlying crystal structures.In this study,a range of machine learning(ML)algorithms were developed and compared to predict the crystal systems of Li-Mn-Si-O cathode materials using density functional theory(DFT)data obtained from the Materials Project database.The dataset comprised 211 compositions characterized by key descriptors,including formation energy,energy above the hull,bandgap,atomic site number,density,and unit cell volume.These features were utilized to classify the materials into monoclinic(0)and triclinic(1)crystal systems.A comprehensive comparison of various classification algorithms including Decision Tree,Random Forest,XGBoost,Support VectorMachine,k-Nearest Neighbor,Stochastic Gradient Descent,Gaussian Naive Bayes,Gaussian Process,and Artificial Neural Network(ANN)was conducted.Among these,the optimized ANN architecture(6–14-14-14-1)exhibited the highest predictive performance,achieving an accuracy of 95.3%,aMatthews correlation coefficient(MCC)of 0.894,and an F-score of 0.963,demonstrating excellent consistency with DFT-predicted crystal structures.Meanwhile,RandomForest and Gaussian Processmodels also exhibited reliable and consistent predictive capability,indicating their potential as complementary approaches,particularly when data are limited or computational efficiency is required.This comparative framework provides valuable insights into model selection for crystal system classification in complex cathode materials.展开更多
基金Supported by NNSFC(90922035,21003126)the Key Project from CAS(KJCX2-YW-H01,KJCX2-EW-H03)NSF of Fujian Province(A0420002)
文摘Four new deficient compounds in the R6B2C2QI4 family, LasCaSn2.75S4 1, Y6A10.67Ge2S14 2, Er5.33Si4S14 3 and Er4Ge4SI4 4, have been obtained via a precursor/flux method. Single-crystal analysis indicated that their crystal structures consist of three types of building blocks： RS7 （R = La/Ca for 1, R = Y for 2, R = Er for 3 and 4） mono-triangonal prism, CS6 （C = A1 for 1, C = Sn（2） for 2, C = Si（2） for 3, C = Ge（2） for 4） octahedron, and BS4 （B = Si for 1, B = Sn（1） for 2, B = Si（1） for 3, B = Ge（1） for 4） tetrahedron, as any other compounds belong to the R6B2C2Q14 family.
基金Supported by the NNSF of China (20821061)Key Project from the CAS (KJCX2-YW-M10,KJCX2-EW-H03)the 973 Program (2009CB939801)
文摘Two new quaternary sulfides,La3Sn0.25GeS71 and Sm3 Sn0.25GeS72,have been synthesized by a facile solid-state reaction,and their crystal structures were determined by singlecrystal X-ray diffraction analysis.The two compounds crystallize in the P6 3 space group,and the crystal data are as follows-La3Sn0.25GeS7：a=10.3335（7）,c=5.8455（7）,Z=2;Sm3Sn0.25GeS7：a=9.999（3）,c=5.787（2）,Z=2.Single-crystal analysis indicated that the two compounds consist of three types of building blocks：LnS 8 anti-tetragonal prism,SnS 6 octahedron,and GeS 4 tetrahedron.
基金Supported by the NSFC (20871115)the NSF of Fujian Province (2007J0173)+1 种基金the NSF of CAS (KJCX2.YW. M10)the 973 Program (2007CB936703)
文摘As part of our systematic research on the acentric rare earth chalcogenides, the ErAlGeS5/KBr, Er3AgGeS7/KBr and Er6Ge3S14/KBr systems were investigated and three compounds belonging to the R6B2C2Q14 （R = rare earth, B = 6-coordinated element, C = 4-coordinated element, Q = S and Se） family were identified. These compounds crystallize in the P63 space group, and the crystal data are as follows： Er3Ge1/4GeS7, a = 9.6480（14）, c = 5.7920（12） A^°, Z = 2; Er3Ge0.382（8）GeS7, a = 9.6360（14）, c = 5.8460（12） A^°, Z = 2; Er3Ge1/2GeS7, a = 9.6061（13）, c = 5.8346（18）A^°, Z = 2. Single-crystal analysis indicated that the Er3GexGeS7 （x = 1/4, 0.382（8）, 1/2） structures consist of three types of building blocks： ErS7, GeS4 and GeS6 units. Er3MxGeS7 are deficient compounds with the B sites occupied partly by Ge（Ⅳ） and/or Ge（Ⅱ）.
基金Supported by the Robotic AI-Scientist Platform of Chinese Academy of SciencesNational Natural Science Foundation of China(22372185)+2 种基金Youth Talent Development Program of SKLCC(2025BWZ009)Natural Science Foundation of Shanxi Province(202203021221219)Research on the Construction of Scientific and Technological Innovation Think Tank of Shanxi Association for Science and Technology(KXKT202542)。
文摘Temperature-programmed desorption(TPD)is a fundamental technique in surface science and heterogeneous catalysis for characterizing adsorption behavior,and for extracting key parameters such as adsorption energy.However,the majority of existing TPD data is accessible in the form of published images,which lacks structured and quantitative datasets.This constrains its utility for rigorous quantitative analysis and computational modelling.Using carbon monoxide(CO)which is a widely adopted probe molecule,a curated and standardized dataset of CO-TPD is constructed,encompassing 14 transition-metal single-crystal surfaces,including copper(Cu)and ruthenium(Ru).By systematically extracting numerical data points from published spectra and applying normalization,essential spectral features such as peak shape are fully preserved.The dataset also documents relevant experimental parameters,including heating rates,and was developed using a standardized protocol for data collection and quality control.This resource serves as both a reference library to support the deconvolution of TPD spectra from complex catalysts and an experimental benchmark for calibrating parameters in theoretical models.By providing a reliable and accessible data function,this work advances the microscopic understanding and the rational design of catalyst active centers.
文摘In-situ tensile tests were conducted on a chemically corroded third-generation single-crystal superalloy DD9 at 980 and 1100℃.The phase transformation in the surface areas during the tensile process was analyzed using field emission scanning electron microscope,energy dispersive X-ray spectroscope,electron probe X-ray microanalysis,and transmission electron microscope.The phase transformation mechanism on the surface and the influence mechanism were studied through observation and dynamic calculation.During tensile tests at elevated temperatures,chemical corrosion promotes the precipitation of topologically close-packed(tcp)μphase andσphase on the alloy surface.Both the precipitation amount and size of these two phases on the surface at 1100℃are greater than those at 980℃.The precipitation of tcp phase on the alloy surface results in the formation of an influence layer on the surface area,and the distribution characteristics of alloying elements are significantly different from those of the substrate.The depth of the influence layer at 1100℃is greater than that at 980℃.The precipitation of tcp phase prompts the phase transition fromγphase toγ′phase around the tcp phase.
基金funded by the Changsha Municipal Natural Science Foundation(Grant No.kq2402024)Chengdu Polytechnic Scientific Research Platform(23KYPT01).
文摘This investigation utilizes non-equilibrium molecular dynamics(NEMD)simulations to explore shockinduced spallation in single-crystal tantalumacross shock velocities of 0.75–4 km/s and initial temperatures from300 to 2000 K.Two spallation modes emerge:classical spallation for shock velocity below 1.5 km/s,with solid-state reversible Body-Centered Cubic(BCC)to Face-Centered Cubic(FCC)orHexagonal Close-Packed(HCP)phase transformations and discrete void nucleation-coalescence;micro-spallation for shock velocity above 3.0 km/s,featuring complete shock-induced melting and fragmentation,with a transitional regime(2.0-2.5 km/s)of partial melting.Spall strength decreases monotonically with temperature due to thermal softening.Elevated temperatures delay void nucleation but increase density,expanding spall regions and enhancing structural disorder with reduced BCC recovery.For microspallation,melting exacerbates damage,causing smaller voids and intensified atomic ejection,which increases with temperature.Free surface velocity profiles indicate damage:in classical spallation,first drop marks nucleation,and pullback signals spall layers.In micro-spallation,the first drop is irrelevant,but remains valid.Temperature delays pullback signals and weakens Hugoniot Elastic Limit.This study clarifies temperature-shock coupling in Ta spallation,aiding failure prediction in high-temperature shock environments.
文摘Two Co(Ⅱ)and Ni(Ⅱ)complexes were synthesized by synergistic coordination of 3,3-diphenylpropionic acid(HDPA)and 2,2′-bipyridylamine(PAm).The structures of complexes[Co(DPA)_(2)(PAm)]·2H_(2)O(1)and[Ni(DPA)_(2)(PAm)]·2H_(2)O(2)were determined by single-crystal X-ray diffraction,IR spectroscopy,and powder X-ray diffraction.Hirshfeld surface analysis provided quantitative insights into the intermolecular interactions within the complexes,while molecular docking studies elucidated their binding modes and affinities toward urease.Furthermore,the biological activities of both complexes were systematically evaluated through a range of assays,including DNA binding,urease inhibition,antibacterial activity,and in vitro cytotoxicity against cancer cells.Both complexes exhibited binding affinity for DNA and displayed notable urease inhibitory activity.Under in vitro conditions,both complexes showed appreciable cytotoxicity toward HepG2 cells with efficacy comparable to clinically used platinumbased anticancer agents.CCDC:2479943,1;2479944,2.
基金support received from the National Research Foundation of Korea(NRF)through the Ministry of Science,ICT(Information and Communication Technology),under grant numbers RS-2023-00302646 and RS-2025-02316700.
文摘Tin-lead(Sn-Pb)halide perovskite single crystals combine narrow bandgaps,long carrier diffusion lengths,and low trap densities,positioning them as ideal candidates for near-infrared(NIR)optoelectronics.However,conventional growth strategies rely on bulk crystallization at elevated temperatures,leading to uncontrolled nucleation,Sn^(2+)oxidation,and poor compatibility with planar integration.Here,we develop a coordination-engineered crystallization strategy that enables direct,lowtemperature growth of micrometer-thick Sn-Pb single-crystal thin films on device-compatible substrates.By modulating metal-solvent coordination strength using a low-donor number cosolvent system,we delineate a narrow processing window that stabilizes precursor speciation,lowers the nucleation barrier,and guides directional crystal growth under mild thermal conditions(<40℃).The resulting crystal films exhibit smooth morphology,high crystallinity,compositional uniformity,and ultralow trap densities(~3.98×10^(12)cm^(-3)).When integrated into NIR photodetectors,these films deliver high responsivity(0.51 A W^(-1)at 900 nm),specific detectivity up to 3.6×10^(12)Jones,fast response(~188μs),and>25,000 cycles of ambient operational stability.This approach establishes a scalable platform for redox-stable,low-temperature growth of Sn-Pb perovskite crystal films and expands the processing-structure-function landscape for next-generation infrared optoelectronics.
基金supported by the National Natural Science Foundation of China(Grant Nos.12432005 and 12472116)the Fundamental Research Funds for the Central Universities(DUTZD25240).
文摘Conformal truss-like lattice structures face significant manufacturability challenges in additive manufac-turing due to overhang angle limitations.To address this problem,we propose a novel angle-constrained optimization method grounded in the global adjustment of nodal coordinates.First,a build direction is selected to minimize the number of violating struts.Then,an angular-constraint matrix is assembled from strut direction vectors,and analytical sensitivities with respect to nodal coordinates are derived to enable efficient constrained optimization under nonlinear angular inequality constraints.Numerical studies on two complex curved-surface lattices demonstrate that all overhang violations are eliminated while only minor changes are induced in global stiffness and strength.In particular,the maximum displacement of an ergonomic insole varies by only 2.87%after optimization.The results confirm the method’s versatility and engineering robustness,providing a practical approach for additive manufacturing-oriented lattice structure design.
基金supported by the National Natural Science Foundation of China(No.12202295)the International(Regional)Cooperation and Exchange Projects of the National Natural Science Foundation of China(No.W2421002)+2 种基金the Sichuan Science and Technology Program(No.2025ZNSFSC0845)Zhejiang Provincial Natural Science Foundation of China(No.ZCLZ24A0201)the Fundamental Research Funds for the Provincial Universities of Zhejiang(No.GK249909299001-004)。
文摘Deployable Composite Thin-Walled Structures(DCTWS)are widely used in space applications due to their ability to compactly fold and self-deploy in orbit,enabled by cutouts.Cutout design is crucial for balancing structural rigidity and flexibility,ensuring material integrity during large deformations,and providing adequate load-bearing capacity and stability once deployed.Most research has focused on optimizing cutout size and shape,while topology optimization offers a broader design space.However,the anisotropic properties of woven composite laminates,complex failure criteria,and multi-performance optimization needs have limited the exploration of topology optimization in this field.This work derives the sensitivities of bending stiffness,critical buckling load,and the failure index of woven composite materials with respect to element density,and formulates both single-objective and multi-objective topology optimization models using a linear weighted aggregation approach.The developed method was integrated with the commercial finite element software ABAQUS via a Python script,allowing efficient application to cutout design in various DCTWS configurations to maximize bending stiffness and critical buckling load under material failure constraints.Optimization of a classical tubular hinge resulted in improvements of 107.7%in bending stiffness and 420.5%in critical buckling load compared to level-set topology optimization results reported in the literature,validating the effectiveness of the approach.To facilitate future research and encourage the broader adoption of topology optimization techniques in DCTWS design,the source code for this work is made publicly available via a Git Hub link:https://github.com/jinhao-ok1/Topo-for-DCTWS.git.
基金supported by the National Key R&D Program of China(Grant No.2019YFC1509703)the Tianjin Science and Technology Program Project(Grant No.23YFYSHZ00130)。
文摘Sandwich structures are widely favored for their lightweight,high strength and superior impact mitigation capabilities in blast mitigation and transportation safety applications.Their application in large-scale,high-energy rockfall protection remains limited due to their relatively low volumetric energy absorption efficiency and the complex fabrication processes of key energy-absorbing components.To address these limitations,this study proposes a novel sandwich structure incorporating mild steel tubes as core energy absorbers to efficiently mitigate highenergy rockfall impacts.A finite element model was developed in LS-DYNA to systematically investigate the deformation and energy absorption behaviors.Comprehensive parametric analyses were conducted to quantify the effects of key design variables,including tube wall thickness,tube spacing(number of tubes),and infill materials.The results demonstrate that increasing tube wall thickness significantly enhances ultimate energy absorption,with 12-mm-thick tubes absorbing 2.2 times more energy than 6-mm-thick tubes.Lateral constraints induced by adjacent tubes improve specific energy absorption per unit displacement by approximately 30%-45%.Furthermore,incorporating infill materials considerably enhances energy absorption,with aluminum foam infills achieving an 81%increase compared to empty tubes.Nevertheless,higher energy absorption capacity typically leads to greater peak impact forces,increasing the number of tubes offers a better balance between energy absorption and impact force,optimizing the structural performance.These findings provide valuable theoretical insights and practical guidelines for designing sandwich structures in civil and infrastructure engineering applications for effective rockfall protection.
基金supported by the Khalifa University of Science and Technology internal grants(Nos.2021-CIRA-109,2020-CIRA-007,and 2020-CIRA-024).
文摘Low-velocity impact tests are carried out to explore the energy absorption characteristics of bio-inspired lattices,mimicking the architecture of the marine sponge organism Euplectella aspergillum.These sea sponge-inspired lattice structures feature a square-grid 2D lattice with double diagonal bracings and are additively manufactured via digital light processing(DLP).The collapse strength and energy absorption capacity of sea sponge lattice structures are evaluated under various impact conditions and are compared to those of their constituent square-grid and double diagonal lattices.This study demonstrates that sea sponge lattices can achieve an 11-fold increase in energy absorption compared to the square-grid lattice,due to the stabilizing effect of the double diagonal bracings prompting the structure to collapse layer-bylayer under impact.By adjusting the thickness ratio in the sea sponge lattice,up to 76.7%increment in energy absorption is attained.It is also shown that sea-sponge lattices outperform well-established energy-absorbing materials of equal weight,such as hexagonal honeycombs,confirming their significant potential for impact mitigation.Additionally,this research highlights the enhancements in energy absorption achieved by adding a small amount(0.015 phr)of Multi-Walled Carbon Nanotubes(MWCNTs)to the photocurable resin,thus unlocking new possibilities for the design of innovative lightweight structures with multifunctional attributes.
文摘Anchovies are key forage species in coastal and pelagic food webs,playing crucial ecological and commercial roles in marine ecosystems.Encrasicholina punctifer is a commercially and ecologically important species,yet little is known about its osteological development characteristics.Understanding these ontogenetic patterns is essential for explaining phylogenetic relationships within Clupeiformes,informing larval identification in ichthyoplankton surveys,and enhancing aquaculture practices.This study describes the ontogenetic characteristics of the appendicular and median skeletons and fin supports in E.punctifer larvae and juveniles,providing quantitative ontogenetic timelines to address gaps in engraulid developmental biology and contribute to teleost ontogeny research.Larval and juvenile specimens of E.punctifer;size range:3.00-34.56 mm standard length(SL)and notochord length(NL)collected from the Philippine Sea were processed using the standard Alizarin red and Alcian blue clearing-and-staining technique to differentiate ossified and cartilaginous elements.Specimens were examined under a stereo microscope and imaged with an HTC1600ISP digital camera for detailed morphological analysis of skeletal structures.Caudal complex development was evident by 5.55 mm NL,with the initial appearance of cartilaginous hypurals 1–2 and parhypural,followed by Hy3–5 at 6.08 mm NL.Cartilaginous Hy6 was visible by 9.58 mm SL in postflexion larvae.Six hypural bones were present from the postflexion to juvenile stage.Principal fin rays formed via intramembranous ossification at 6.32 mm NL,and segmentation was evident by 10.24 mm SL.Neural arch 1 appeared at 7.38 mm NL,preceding full haemal arch development.Uroneurals 1–2 and ural centra ossified by 9.58 mm SL,with Hy5 detached from U1 at 10.24 mm SL.Preural centra ossified before the arches.Epurals 1 and 2 were evident by 10.24 mm SL.Dorsal fin proximal radials developed anteriorly and distal radials posteriorly.Pectoral fin development initiated with an ossified cleithrum and the coracoscapular cartilage at 5.25 mm NL.By 10.24 mm SL,cartilaginous neural and haemal arches and spines were distinct.Uroneural 1 initially develops as cartilage.The formation of a pleurostyle aligns with clupeoid fish skeletal ontogeny.Dorsal and anal fin development follows a distinctive pattern,with variability in fin support development.Our results reveal accelerated caudal complex formation in E.punctifer and contribute new knowledge on the osteological characteristics of the genus Encrasicholina,and aid in understanding larval and juvenile ontogeny of marine teleosts.
文摘Four distinct coordination polymers(CPs)were successfully synthesized by altering solvent types and adjusting ligand concentrations,and their crystal structures were investigated.[Co(L)(FDCA)(H_(2)O)_(2)]·0.5H_(2)O(1)was synthesized as a 2D structure using Coas the metal source,methanol‑water(4∶6,V/V)as the solvent,and specific concentrations of 2,5‑furandicarboxylic acid(H_(2)FDCA)and 1,3,5‑triimidazole benzene(L).Adjusting to pure water and lowering the concentration of L yielded the 1D chain structure of[Co(HL)2(H_(2)O)_(2)](FDCA)_(2)·6H_(2)O(2).Using Cu(Ⅱ)as the metal source,methanol/water(9∶1,V/V)as the solvent,and specific concentrations of L and H2FDCA,the 1D chain structure of[Cu(L)(FDCA)(H_(2)O)]·2H_(2)O(3)was synthesized.Upon increasing the concentrations of L and H2FDCA,and switching the solvent to pure water,the 1D chain structure of[Cu(HL)_(2)(H_(2)O)_(2)](FDCA)_(2)·6H_(2)O(4)was obtained.This shows that changing the solvent and ligand concentrations can affect the structural changes of CPs.In addition,the solid‑state photoluminescence of CPs 1‑4 at room temperature was studied,and their morphological changes were observed via scanning electron microscopy.Density functional theory calculations revealed that the negative charge concentrates on the O and N atoms of the ligand,facilitating ligand‑metal ion coordination.CCDC:2403934,1;2403935,2;2403936,3;2403938,4.
文摘Background:Chronic inflammation is closely associated with the most common and socially significant prostate conditions,including benign prostatic hyperplasia(BPH),prostate cancer(PCa),and prostatitis syndromes.NIHcategory IV prostatitis(histologic prostatitis,HP)is defined as asymptomatic chronic inflammation of the prostate.The presence of lymphoid follicles,referred to as tertiary lymphoid structures(TLSs),along with benign lympho-epithelial lesions(BLELs),is among the key histological indicators of immune inflammation and can be assessed relatively easily.This study aimed to quantitatively assess TLSs and BLELs,as well as their relationship with the severity of HP.Methods:We investigated TLSs and BLELs in 110 prostatic specimens,including inflammatory and normal tissues,within the context of common prostate pathologies such as BPH and PCa.HP was graded as low-grade(LG)or high-grade(HG)based on the severity of inflammation.Results:TLSs were observed in 51 out of 110 cases(46.4%),while BLELs were identified in 78 cases(70.44%).Both TLSs and BLELs co-occurred in 45 cases(40.9%).Statistical analysis revealed a significant correlation between the presence of TLSs,BLELs(individually or combined),and HG-HP(p<0.001).Conclusions:This study is the first to quantitatively evaluate the immunopathologic patterns in the inflamed human prostate by analyzing the presence and cooccurrence of TLSs and BLELs.Their formation,likely triggered by antigenic stimuli and external factors,indicates a chronic inflammatory microenvironment.The strong association between TLSs,BLELs,and HG-HP underscores their potential role in HP aggressiveness.These findings suggest that TLSs and BLELs may be crucial contributors to the pathophysiology and morphogenesis of NIH-category IV prostatitis.Furthermore,TLS/BLEL formation may represent a hallmark of tissue autoimmunity,reflecting the immune or autoimmune phase of this prostatitis subtype.
基金supported by the National Natural Science Foundation of China (Grant Nos.92477128,92580137,92477205,12374200,11604063,11974422,and 12104504)the National Key R&D Program of China (MOST) (Grant No.2023YFA1406500)+3 种基金the Strategic Priority Research Program (Chinese Academy of Sciences,CAS) (Grant No.XDB30000000)the Fundamental Research Funds for the Central Universities and Research Funds of Renmin University of China (Grant No.21XNLG27)supported by the Outstanding Innovative Talents Cultivation Funded Programs 2023 of the Renmin University of Chinaan outcome of “Two-dimensional anisotropic series of materials FePd2+xTe2:a structural modulation study from the atomic scale to the mesoscopic scale” (RUC25QSDL128),funded by the “Qiushi Academic-Dongliang” Talent Cultivation Project at Renmin University of China in 2025。
文摘Transition-metal dichalcogenides hosting multiple competing structural and electronic phases are thus ideal platforms for constructing polytype heterostructures with emergent quantum properties.However,controlling phase transitions to form diverse heterostructures inside a single crystal remains challenging.In this study,we realize vertical/lateral polytype heterostructures in a hole-doped Mott insulator via thermal annealing-induced structural transitions.Raman spectroscopy,atomic force microscopy and scanning Kelvin probe force microscopy confirm the coexistence of T-H polytype heterostructures.Atomic-scale scanning tunneling microscopy/spectroscopy measurements reveal the transparent effect in 1H/1T vertical heterostructures,where positive bias voltage induces in a pronounced superposition of the√13×√13 CDW of the 1T-layer on the 1H-layer.By systematically comparing the 1T/1H and 1T/1T interfaces,we demonstrate that the metallic 1H-layer induces a Coulomb screening effect on the 1T-layer,suppressing the formation of CDW domain walls and forming more ordered electronic states.These results clarify the interfacial coupling between distinct quantum many-body phases and establish a controllable pathway for constructing two-dimensional polytype heterostructures with tunable electronic properties.
基金funded by the National Natural Science Foundation of China(Nos.82103686 and 22101267)the China Postdoctoral Science Foundation(No.2021M692905 and 2024T170832)Natural Science Foundation of Henan Province(242300421123).
文摘Nitrogen-containing structures represent a significant branch exhibiting remarkable biological activity,surpassing non-nitrogen architectures.Given the vast array of nitrogen-containing compounds and their crucial role in the pharmaceutical industry,chemists have been motivated to devise efficient,cost-effective,and practical methods for C-N bond formation.Significant advancements have been achieved in this cutting-edge field over the past few decades.This review aims to encapsulate the latest progress in C-N bond formation via the photocatalytic C-H amination process.Initially,we provide a comprehensive introduction to C-H amination transformations.Subsequently,we categorize these photochemical conversions into two parts:intramolecular and intermolecular C-H amination.To elucidate the underlying principles of specific illustrative examples,we have carefully chosen and elaborated on the reaction mechanisms,representative experimental outcomes,and applications.
文摘Because of the developed surface of the Triply PeriodicMinimumSurface(TPMS)structures,polylactide(PLA)products with a TPMS structure are thought to be promising bio soluble implants with the potential for targeted drug delivery.For implants,mechanical properties are key performance characteristics,so understanding the deformation and failure mechanisms is essential for selecting the appropriate implant structure.The deformation and fracture processes in PLA samples with different interior architectures have been studied through computer simulation and experimental research.Two TPMS topologies,the Schwarz Diamond and Gyroid architectures,were used for the sample construction by 3D printing.ANSYS software was utilized to simulate compressive deformation.It was found that under the same load,the vonMises stresses in the Gyroid structure are higher than those in the Schwartz Diamond structure,which was associated with the different orientations of the cells in the studied structures in relation to the direction of the loading axis.The deformation process occurs in the local regions of the studied TPMS structures.Maximum von Mises stresses were observed in the vertical parts of the structures oriented along the load direction.It was found that,unlike the Gyroid,the Schwartz Diamond structure contains a frame that forms unique stiffening ribs,which ensures the redistribution of the load under the vertical loading direction.An analysis of the mechanical characteristics of PLA samples with the Schwartz Diamond and Gyroid structures produced by the Fused Deposition Modeling(FDM)method was correlated with computer simulation.The Schwarz Diamond-type structure was shown to have a higher absorption energy than the Gyroid one.A study of the fracture in PLA samples with various cell sizes revealed a particular feature related to the samples’periodic surface topology and the 3D printing process.Scanning electron microscopic(SEM)studies of the samples deformed by compression showed thatwith an increase in the density of the samples,the failure mechanism changes from ductile to quasi-brittle due to the complex participation of both cell deformation and fiber deformation.
基金financially supported and funded by the Deanship of Scientific Research at Imam Mohammad Ibn Saud Islamic University(IMSIU)(No.IMSIU-DDRSP2503)。
文摘Functionally graded cellular structures(FGCSs)have a multitude of applications to a wide range of industries.Utilising the ever-progressing technology of additive manufacturing(AM),FGCSs can be applied to control material grading and achieve the desired mechanical properties.The current study explores the design and optimisation of FGCSs for AM,with a focus on improving the compression and impact performance of below knee(BK)prosthetic limbs made of thermoplastic polyurethane(TPU).A multiscale research methodology integrating topology optimization(TO),finite element analysis(FEA),and design of experiments(Do E)was adopted to optimise lattice structures in terms of stiffness and lightweight properties.Two-unit cell designs were considered in the study:Schwarz P gyroid and body-centered cubic(BCC).Response surface methodology(RSM)was implemented to analyse the effect of minimum and maximum cell wall thickness,cell size,and unit cell type on the mechanical performance of TPU FGCS structures.The results indicated that a Schwarz P FGCS structure with cell size,minimum and maximum cell wall thickness of 6,0.9 and 2.8 mm,respectively,could be optimal for a compromise between performance and weight.In this optimized case,stiffness and volume fraction values of 684 N/mm and 0.64 were obtained,respectively.The study also presents a proof-of-concept design for a BK prosthetic damper,highlighting the potential of FGCSs to enhance patient comfort,reduce manufacturing costs,and enable personalised designs through 3D scanning and AM.The obtained results could be a step forward towards the incorporation of AM technologies in prosthetics,offering a pathway to lightweight,cost-effective,and functionally tailored solutions.
基金supported by the Learning&Academic Research Institution for Master’s,PhD students,and Postdocs LAMP Program of the National Research Foundation of Korea(NRF)grant funded by the Ministry of Education(No.RS-2023-00301974)This work was also supported by the Glocal University 30 Project fund of Gyeongsang National University in 2025.
文摘Lithium manganese silicate(Li-Mn-Si-O)cathodes are key components of lithium-ion batteries,and their physical and mechanical properties are strongly influenced by their underlying crystal structures.In this study,a range of machine learning(ML)algorithms were developed and compared to predict the crystal systems of Li-Mn-Si-O cathode materials using density functional theory(DFT)data obtained from the Materials Project database.The dataset comprised 211 compositions characterized by key descriptors,including formation energy,energy above the hull,bandgap,atomic site number,density,and unit cell volume.These features were utilized to classify the materials into monoclinic(0)and triclinic(1)crystal systems.A comprehensive comparison of various classification algorithms including Decision Tree,Random Forest,XGBoost,Support VectorMachine,k-Nearest Neighbor,Stochastic Gradient Descent,Gaussian Naive Bayes,Gaussian Process,and Artificial Neural Network(ANN)was conducted.Among these,the optimized ANN architecture(6–14-14-14-1)exhibited the highest predictive performance,achieving an accuracy of 95.3%,aMatthews correlation coefficient(MCC)of 0.894,and an F-score of 0.963,demonstrating excellent consistency with DFT-predicted crystal structures.Meanwhile,RandomForest and Gaussian Processmodels also exhibited reliable and consistent predictive capability,indicating their potential as complementary approaches,particularly when data are limited or computational efficiency is required.This comparative framework provides valuable insights into model selection for crystal system classification in complex cathode materials.
