(NbZrHfTi)C high-entropy ceramics,as an emerging class of ultra-high-temperature materials,have garnered significant interest due to their unique multi-principal-element crystal structure and exceptional hightemperatu...(NbZrHfTi)C high-entropy ceramics,as an emerging class of ultra-high-temperature materials,have garnered significant interest due to their unique multi-principal-element crystal structure and exceptional hightemperature properties.This study systematically investigates the mechanical properties of(NbZrHfTi)C high-entropy ceramics by employing first-principles density functional theory,combined with the Debye-Grüneisen model,to explore the variations in their thermophysical properties with temperature(0–2000 K)and pressure(0–30 GPa).Thermodynamically,the calculated mixing enthalpy and Gibbs free energy confirm the feasibility of forming a stable single-phase solid solution in(NbZrHfTi)C.The calculated results of the elastic stiffness constant indicate that the material meets the mechanical stability criteria of the cubic crystal system,further confirming the structural stability.Through evaluation of key mechanical parameters—bulk modulus,shear modulus,Young’s modulus,and Poisson’s ratio—we provide comprehensive insight into the macro-mechanical behaviour of the material and its correlation with the underlying microstructure.Notably,compared to traditional binary carbides and their average properties,(NbZrHfTi)C exhibits higher Vickers hardness(Approximately 28.5 GPa)and fracture toughness(Approximately 3.4 MPa⋅m^(1/2)),which can be primarily attributed to the lattice distortion and solid-solution strengthening mechanism.The study also utilizes the quasi-harmonic approximation method to predict the material’s thermophysical properties,including Debye temperature(initial value around 563 K),thermal expansion coefficient(approximately 8.9×10^(−6) K−1 at 2000 K),and other key parameters such as heat capacity at constant volume.The results show that within the studied pressure and temperature ranges,(NbZrHfTi)C consistently maintains a stable phase structure and good thermomechanical properties.The thermal expansion coefficient increasing with temperature,while heat capacity approaches the Dulong-Petit limit at elevated temperatures.These findings underscore the potential of(NbZrHfTi)C applications in ultra-high temperature thermal protection systems,cutting tool coatings,and nuclear structural materials.展开更多
Three zinc(Ⅱ),nickel(Ⅱ),and cadmium(Ⅱ)complexes,namely[Zn(μ-Htpta)(py)_(2)]n(1),[Ni(H_(2)biim)2(H_(2)O)2][Ni(tpta)(H_(2)biim)2(H_(2)O)]2·3H_(2)O(2),and[Cd_(3)(μ4-tpta)2(μ-dpe)_(3)]_(n)(3),have been construc...Three zinc(Ⅱ),nickel(Ⅱ),and cadmium(Ⅱ)complexes,namely[Zn(μ-Htpta)(py)_(2)]n(1),[Ni(H_(2)biim)2(H_(2)O)2][Ni(tpta)(H_(2)biim)2(H_(2)O)]2·3H_(2)O(2),and[Cd_(3)(μ4-tpta)2(μ-dpe)_(3)]_(n)(3),have been constructed hydrothermally at 160℃ using H_(3)tpta([1,1':3',1″-terphenyl]-4,4',5'-tricarboxylic acid),py(pyridine),H_(2)biim(2,2'-biimidazole),dpe(1,2-di(4-pyridyl)ethylene),and zinc,nickel and cadmium chlorides,resulting in the formation of stable crystalline solids which were subsequently analyzed using infrared spectroscopy,element analysis,thermogravimetric analysis,as well as structural analyses conducted via single-crystal X-ray diffraction.The findings from these single-crystal Xray diffraction studies indicate that complexes 1-3 form crystals within the monoclinic system P2_(1)/c space group(1)or triclinic system P1 space group(2 and 3),and possess 1D,0D,and 3D structures,respectively.Complex 1 demonstrated substantial catalytic efficiency and excellent reusability as a heterogeneous catalyst in the reaction of Knoevenagel condensation under ambient temperature conditions.In addition,complex 1 also showcased notable anti-wear performance when used in polyalphaolefin synthetic lubricants.CCDC:2449810,1;2449811,2;2449812,3.展开更多
Dissimilar AZ31B magnesium alloy and DC56D steel were welded via AA1060 aluminum alloy by magnetic pulse welding.The effects of primary and secondary welding processes on the welded interface were comparatively invest...Dissimilar AZ31B magnesium alloy and DC56D steel were welded via AA1060 aluminum alloy by magnetic pulse welding.The effects of primary and secondary welding processes on the welded interface were comparatively investigated.Macroscopic morphology,microstructure,and interfacial structure of the joints were analyzed using scanning electron microscope,energy dispersive spectrometer,and X-ray diffractometer(XRD).The results show that magnetic pulse welding of dissimilar Mg/Fe metals is achieved using an Al interlayer,which acts as a bridge for deformation and diffusion.Specifically,the AZ31B/AA1060 interface exhibits a typical wavy morphology,and a transition zone exists at the joint interface,which may result in an extremely complex microstructure.The microstructure of this transition zone differs from that of AZ31B magnesium and 1060 Al alloys,and it is identified as brittle intermetallic compounds(IMCs)Al_(3)Mg_(2) and Al_(12)Mg_(17).The transition zone is mainly distributed on the Al side,with the maximum thickness of Al-side transition layer reaching approximately 13.53μm.Incomplete melting layers with varying thicknesses are observed at the primary weld interface,while micron-sized hole defects appear in the transition zone of the secondary weld interface.The AA1060/DC56D interface is mainly straight,with only a small number of discontinuous transition zones distributed intermittently along the interface.These transition zones are characterized by the presence of the brittle IMC FeAl_(3),with a maximum thickness of about 4μm.展开更多
The magnetic properties and Kondo effect in Ce3TiBi5 with a quasi-one-dimensional structure were investigated using in situ high-pressure resistivity measurements up to 48 GPa.At ambient pressure,Ce_(3)TiBi_(5) underg...The magnetic properties and Kondo effect in Ce3TiBi5 with a quasi-one-dimensional structure were investigated using in situ high-pressure resistivity measurements up to 48 GPa.At ambient pressure,Ce_(3)TiBi_(5) undergoes an antiferromagnetic(AFM)transition at T_(N)∼5 K.Under high pressures within 8.9 GPa,we find that Kondo scattering contributes differently to the high-temperature resistance,R(T),depending on the applied current direction,demonstrating a significantly anisotropic Kondo effect.The complete P–T phase diagram has been constructed,in which the pressure dependence of T_(N) exhibits a dome-like shape.The AFM order remains robust under pressure,even when the coherence temperature T^(*) far exceeds 300 K.We attribute the observed anisotropic Kondo effect and the robust AFM to the underlying anisotropy in electronic hybridization under high pressure.展开更多
The composition−property relationship of 18 quaternary high entropy diborides(HEBs)consisting of boron and IVB,VB and VIB transition metals(TM)was investigated using first-principles calculations.A valence electron co...The composition−property relationship of 18 quaternary high entropy diborides(HEBs)consisting of boron and IVB,VB and VIB transition metals(TM)was investigated using first-principles calculations.A valence electron concentration−relative electronegativity(VEC−REN)composite descriptor was developed to effectively predict the mechanical properties of HEBs.The results demonstrate that with a fixed VEC,the rise of the REN makes HEBs harder but more brittle when the electronegativity of doped TM atoms is lower than that of boron atoms.However,HEBs become softer and more ductile as REN increases if the doped TM atoms have higher electronegativity than boron atoms.The VEC−REN composite descriptor can accurately classify and predict the mechanical properties of HEBs with different components,which provides important theoretical guidance for the rapid design and development of novel high-entropy ceramic materials.展开更多
A new method was proposed for preparing AZ31/1060 composite plates with a corrugated interface,which involved cold-pressing a corrugated surface on the Al plate and then hot-pressing the assembled Mg/Al plate.The resu...A new method was proposed for preparing AZ31/1060 composite plates with a corrugated interface,which involved cold-pressing a corrugated surface on the Al plate and then hot-pressing the assembled Mg/Al plate.The results show that cold-pressing produces intense plastic deformation near the corrugated surface of the Al plate,which promotes dynamic recrystallization of the Al substrate near the interface during the subsequent hot-pressing.In addition,the initial corrugation on the surface of the Al plate also changes the local stress state near the interface during hot pressing,which has a large effect on the texture components of the substrates near the corrugated interface.The construction of the corrugated interface can greatly enhance the shear strength by 2−4 times due to the increased contact area and the strong“mechanical gearing”effect.Moreover,the mechanical properties are largely depended on the orientation relationship between corrugated direction and loading direction.展开更多
High-pressure electrides,characterized by the presence of interstitial quasi-atoms(ISQs),possess unique electronic structures and physical properties,such as diverse dimensions of electride states exhibiting different...High-pressure electrides,characterized by the presence of interstitial quasi-atoms(ISQs),possess unique electronic structures and physical properties,such as diverse dimensions of electride states exhibiting different superconductivity,which has attracted significant attention.Here,we report a new electron-deficient type of electride Li_(4)Al and identify its phase transition progress with pressurization,where the internal driving force behind phase transitions,bonding characteristics,and superconducting behaviors have been revealed based on first-principles density functional theory.Through analysis of the bonding properties of electride Li_(4)Al,we demonstrate that the ISQs exhibiting increasingly covalent characteristics between Al ions play a critical role in driving the phase transition.Our electron–phonon coupling calculations indicate that all phases exhibit superconducting behaviors.Importantly,we prove that the ISQs behave as free electrons and demonstrate that the factor governing T_(c) is primarily derived from Li-p-hybridized electronic states with ISQ compositions.These electronic states are scattered by low-frequency phonons arising from mixed vibrations of Li and Al affected by ISQs to enhance electron–phonon coupling.Our study largely expands the research scope of electrides,provides new insight for understanding phase transitions,and elucidates the effects of ISQs on superconducting behavior.展开更多
In winter 2018,an aerosol physicochemical experiment was conducted in the Western Pacific Ocean(WPO)aboard the Research Vessel KEXUE of Chinese Academy of Sciences.This study systematically investigated both natural a...In winter 2018,an aerosol physicochemical experiment was conducted in the Western Pacific Ocean(WPO)aboard the Research Vessel KEXUE of Chinese Academy of Sciences.This study systematically investigated both natural and anthropogenic effects on marine aerosols optical properties,as well as the applicability of multi-satellite products and IMPROVE equation.The averaged aerosol optical depth(AOD500 nm)was 0.31±0.16 andÅngström exponent440–675 nm was 0.29±0.30.In offshore China,significant anthropogenic emissions affected the marine environment.In remote WPO,dust aerosols transported from northern China,Siberia,Central Asia,and those settling from the upper troposphere originating from north Africa,Arabian peninsula,and western India,were dominant.The spatial trends of AOD were opposite in the mid-latitude and southern seas of WPO.The highest AOD,0.32±0.23,appeared along the coast of South Asia at mid-latitude,decreasing from offshore seas to remote oceans.In low-latitude and equatorial seas,AOD significantly increased from coast to remote oceans.Ångström exponent dropped significantly from the coast to remote oceans as anthropogenic influence diminished across the entire WPO.Correlation analysis showed that both MODIS-C6 and Himawari AOD prod-ucts showed similar applicability in coastal urban areas,while Himawari AOD is highly recommended for coastal background and marine environment due to its finer resolution.The extinction coefficient derived from PM_(2.5) chemical compositions using IMPROVE algorithm exhibited a significant correlation(R^(2)=0.58)with the con-currently measured AOD in the absence of long-distance transport,suggesting that the IMPROVE is a reasonable proxy of the columnar average of marine aerosol extinctions free from transport influences.展开更多
Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and v...Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and viable quantum algorithms for simulating large-scale materials are still limited.We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials.Using a random state circuit on a small number of qubits,we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states,and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements.Furthermore,we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene,twisted bilayer graphene quasicrystals,and fractal lattices,covering system sizes from hundreds to thousands of atoms.Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to scalable simulations of electronic properties in large-scale periodic and aperiodic materials.展开更多
Microglia,the resident immune cells of the central nervous system,exhibit a wide array of functional states,even in their so-called“homeostatic”condition,when they are not actively responding to overt pathological s...Microglia,the resident immune cells of the central nervous system,exhibit a wide array of functional states,even in their so-called“homeostatic”condition,when they are not actively responding to overt pathological stimuli.These functional states can be visualized using a combination of multi-omics techniques(e.g.,gene and protein expression,posttranslational modifications,mRNA profiling,and metabolomics),and,in the case of homeostatic microglia,are largely defined by the global(e.g.,genetic variations,organism’s age,sex,circadian rhythms,and gut microbiota)as well as local(specific area of the brain,immediate microglial surrounding,neuron-glia interactions and synaptic density/activity)signals(Paolicelli et al.,2022).While phenomics(i.e.,ultrastructural microglial morphology and motility)is also one of the key microglial state-defining parameters,it is known that cells with similar morphology can belong to different functional states.展开更多
In general,the rapid growth of α-Fe clusters is a challenge in high Fe-content Fe-based amorphous alloys,negatively affecting their physical properties.Herein,we introduce an efficient and rapid post-treatment techni...In general,the rapid growth of α-Fe clusters is a challenge in high Fe-content Fe-based amorphous alloys,negatively affecting their physical properties.Herein,we introduce an efficient and rapid post-treatment technique known as ultrasonic vibration rapid processing(UVRP),which enables the formation of high-density strong magnetic α-Fe clusters,thereby enhancing the soft magnetic properties of Fe_(78)Si(13)B_(9) amorphous alloy ribbon.展开更多
Six new lanthanide complexes:[Ln(3,4-DEOBA)3(4,4'-DM-2,2'-bipy)]2·2C_(2)H_(5)OH,[Ln=Dy(1),Eu(2),Tb(3),Sm(4),Ho(5),Gd(6);3,4-DEOBA-=3,4-diethoxybenzoate,4,4'-DM-2,2'-bipy=4,4'-dimethyl-2,2'...Six new lanthanide complexes:[Ln(3,4-DEOBA)3(4,4'-DM-2,2'-bipy)]2·2C_(2)H_(5)OH,[Ln=Dy(1),Eu(2),Tb(3),Sm(4),Ho(5),Gd(6);3,4-DEOBA-=3,4-diethoxybenzoate,4,4'-DM-2,2'-bipy=4,4'-dimethyl-2,2'-bipyridine]were successfully synthesized by the volatilization of the solution at room temperature.The crystal structures of six complexes were determined by single-crystal X-ray diffraction technology.The results showed that the complexes all have a binuclear structure,and the structures contain free ethanol molecules.Moreover,the coordination number of the central metal of each structural unit is eight.Adjacent structural units interact with each other through hydrogen bonds and further expand to form 1D chain-like and 2D planar structures.After conducting a systematic study on the luminescence properties of complexes 1-4,their emission and excitation spectra were obtained.Experimental results indicated that the fluorescence lifetimes of complexes 2 and 3 were 0.807 and 0.845 ms,respectively.The emission spectral data of complexes 1-4 were imported into the CIE chromaticity coordinate system,and their corre sponding luminescent regions cover the yellow light,red light,green light,and orange-red light bands,respectively.Within the temperature range of 299.15-1300 K,the thermal decomposition processes of the six complexes were comprehensively analyzed by using TG-DSC/FTIR/MS technology.The hypothesis of the gradual loss of ligand groups during the decomposition process was verified by detecting the escaped gas,3D infrared spectroscopy,and ion fragment information detected by mass spectrometry.The specific decomposition path is as follows:firstly,free ethanol molecules and neutral ligands are removed,and finally,acidic ligands are released;the final product is the corresponding metal oxide.CCDC:2430420,1;2430422,2;2430419,3;2430424,4;2430421,5;2430423,6.展开更多
Copper manufactured by laser powder bed fusion(LPBF)process typically exhibits poor strength-ductility coordination,and the addition of strengthening phases is an effective way to address this issue.To explore the eff...Copper manufactured by laser powder bed fusion(LPBF)process typically exhibits poor strength-ductility coordination,and the addition of strengthening phases is an effective way to address this issue.To explore the effects of strengthening phases on Cu,Cu-carbon nanotubes(CNTs)composites were prepared using LPBF technique with Cu-CNTs mixed powder as the matrix.The formability,microstructure,mechanical properties,electrical conductivity,and thermal properties were studied.The result shows that the prepared composites have high relative density.The addition of CNTs results in inhomogeneous equiaxed grains at the edges of the molten pool and columnar grains at the center.Compared with pure copper,the overall mechanical properties of the composite are improved:tensile strength increases by 52.8%and elongation increases by 146.4%;the electrical and thermal properties are also enhanced:thermal conductivity increases by 10.8%and electrical conductivity increases by 12.7%.展开更多
Laser powder bed fusion(LPBF)is highly suitable for forming 18Ni300 mold steel,thanks to its excellent capability in manufacturing complex shapes and outstanding capacity for regulating microstructures.It is widely us...Laser powder bed fusion(LPBF)is highly suitable for forming 18Ni300 mold steel,thanks to its excellent capability in manufacturing complex shapes and outstanding capacity for regulating microstructures.It is widely used in fields such as injection molding,die casting,and stamping dies.Adding reinforcing particles into steel is an effective means to improve its performance.Nb/18Ni300 composites were fabricated by LPBF using two kinds of Nb powders with different particle sizes,and their microstructures and properties were studied.The results show that the unmelted Nb particles are uniformly distributed in the 18Ni300 matrix and the grains are refined,which is particularly pronounced with fine Nb particles.In addition,element diffusion occurs between the particles and the matrix.The main phases of the base alloy are α-Fe and a small amount of γ-Fe.With the addition of Nb,part of the α-Fe is transformed into γ-Fe,and unmelted Nb phases appear.The addition of Nb also enhances the hardness and wear resistance of the composites but slightly reduces their tensile properties.After aging treatment,the molten pools and grain boundaries become blurred,grains are further refined,and the interfaces around the particles are thinned.The aging treatment also promotes the formation of reverted austenite.The hardness,ultimate tensile strength,and volumetric wear rate of the base alloy reach 51.9 HRC,1704 MPa,and 17.8×10^(-6) mm^(3)/(N·m),respectively.In contrast,the sample added with fine Nb particles has the highest hardness(56.1 HRC),ultimate tensile strength(1892 MPa)and yield strength(1842 MPa),and the volume wear rate of the sample added with coarse Nb particles is reduced by 90%to 1.7×10^(-6) mm^(3)/(N·m).展开更多
In this research work,sol-gel technique was employed to prepare the strontium based spinel ferrite nanoparticles(SrFe_(2)O_(4))with different ratios of terbium(Tb).Different characterization techniques were used to in...In this research work,sol-gel technique was employed to prepare the strontium based spinel ferrite nanoparticles(SrFe_(2)O_(4))with different ratios of terbium(Tb).Different characterization techniques were used to investigate the structural,morphological,dielectric and magnetic properties of the prepared samples.X-ray diffraction(XRD)result suggests that face-centered cube spinel nanocrystalline structure is formed.Crystallite size of the SrFe_(2)O_(4)decreases with rising of Tb ratio.The morphology,shape and size of the SrFe_(2)O_(4)were examined by scanning electron microscopy(SEM)analysis and results reveal inhomogeneous distributions of the nanostructures with high agglomeration.The electrical resistivity of the SrFe_(2)O_(4)increases with rising of Tb ratio,which is confirmed from the cyclic voltammetry.It is observed that dielectric constant of all the samples decreases with the increasing frequency range.It is determined that the dielectric constants of the spinel ferrites are frequency dependent and decrease with increasing the frequency of applied electric field.The magnetic behavior of SrFe_(2)O_(4)with different ratios of Tb was studied and it is found that the saturation magnetization values of samples decrease with increase in the substitution of Tb^(3+)at octahedral sites for Fe^(3+).This decrease in the values of M_(s) is also attributed to spin at surface of nanoparticles.展开更多
Magnesium and its compounds are recognized as favorable materials for structural uses,primarily due to their lightweight nature and remarkable specific strength.This research employed first-principles methodologies to...Magnesium and its compounds are recognized as favorable materials for structural uses,primarily due to their lightweight nature and remarkable specific strength.This research employed first-principles methodologies to investigate how pressure affects the crystal structure along with the elastic and thermodynamic characteristics of MgXY_(2)(X=Zn,Cd,and Y=Ag,Au,Cu)compounds.All analyses were implemented via the Perdew-Burke-Ernzerhof variant of the Generalized Gradient Approximation alongside a plane-wave ultrasoft pseudopotential approach.The findings on the elastic constants indicated that these MgXY_(2)compounds have maintained their stability at pressures up to 500 kBar.These constants informed detailed assessments of properties like elastic modulus,Poisson’s ratio,Vickers hardness,and material anisotropy.The Quantum Espresso software was utilized to calculate melting points,Debye temperature,and minimum thermal conductivity values.A temperature range spanning from 0 to 800 K allowed for an evaluation of vibrational energy,free energy,entropy,and specific heat capacity metrics.The anticipated physical attributes suggest significant potential for these magnesium compounds in biomedical fields.展开更多
Interlayer antiferromagnetic coupling,small magnetic anisotropy,and low air stability of the intrinsic magnetic topological insulator MnBi_(2)Te_(4)have been critical bottlenecks to the future application of the quant...Interlayer antiferromagnetic coupling,small magnetic anisotropy,and low air stability of the intrinsic magnetic topological insulator MnBi_(2)Te_(4)have been critical bottlenecks to the future application of the quantum anomalous Hall efect(QAHE)at zero magnetic feld.In this study,we propose a scheme to utilize capped sliding van der Waals materials to efectively modulate the magnetic and topological properties of MnBi_(2)Te_(4).Our results demonstrate that the h-BN/MnBi_(2)Te_(4)/h-BN heterostructure,constructed by sliding ferroelectric h-BN bilayer and MnBi_(2)Te_(4),not only realizes a transition from interlayer antiferromagnetic to ferromagnetic coupling but also signifcantly enhances the out-of-plane magnetism and air stability of MnBi_(2)Te_(4).Moreover,the above magnetic properties can be further improved by tuning the interlayer distance between h-BN and MnBi_(2)Te_(4).Additionally,the obtained band structures and topological properties clearly support that the h-BN/MnBi_(2)Te_(4)/hBN heterostructure can harbor the QAHE with a Chern number of C=1.This work provides a new and nonvolatile modulation approach to achieve high-temperature and high-precision QAHE at zero magnetic feld.展开更多
This review aims to identify the assets and limitations of Dabema(Piptadeniastrum africanum)as a sustainable alternative to traditional timber species for furniture and construction applications.Dabema is characterize...This review aims to identify the assets and limitations of Dabema(Piptadeniastrum africanum)as a sustainable alternative to traditional timber species for furniture and construction applications.Dabema is characterized by its high density and dimensional stability,meeting ASTM(American Society for Testing and Materials)standards for mechanical strength,which is essential for promoting its use.However,its limited availability in trade and ingrained habits of use are obstacles to its widespread commercialization.In addition,thermal and oleothermal treatments have shown great potential for improving the characteristics of this wood,although they require ongoing optimization and rigorous environmental assessment.Consequently,increased awareness of the benefits of Dabema is decisive to encourage its sustainable adoption in modern economies.This could help to diversify forest resources and encourage more sustainable building practices,taking advantage of Dabema’s unique properties while mitigating environmental sustainability concerns.展开更多
基金supported by the National Natural Science Foundation of China(Nos.92166105 and 52005053)High-Tech Industry Science and Technology Innovation Leading Program of Hunan Province(No.2020GK2085)the Science and Technology Innovation Program of Hunan Province(No.2021RC3096).
文摘(NbZrHfTi)C high-entropy ceramics,as an emerging class of ultra-high-temperature materials,have garnered significant interest due to their unique multi-principal-element crystal structure and exceptional hightemperature properties.This study systematically investigates the mechanical properties of(NbZrHfTi)C high-entropy ceramics by employing first-principles density functional theory,combined with the Debye-Grüneisen model,to explore the variations in their thermophysical properties with temperature(0–2000 K)and pressure(0–30 GPa).Thermodynamically,the calculated mixing enthalpy and Gibbs free energy confirm the feasibility of forming a stable single-phase solid solution in(NbZrHfTi)C.The calculated results of the elastic stiffness constant indicate that the material meets the mechanical stability criteria of the cubic crystal system,further confirming the structural stability.Through evaluation of key mechanical parameters—bulk modulus,shear modulus,Young’s modulus,and Poisson’s ratio—we provide comprehensive insight into the macro-mechanical behaviour of the material and its correlation with the underlying microstructure.Notably,compared to traditional binary carbides and their average properties,(NbZrHfTi)C exhibits higher Vickers hardness(Approximately 28.5 GPa)and fracture toughness(Approximately 3.4 MPa⋅m^(1/2)),which can be primarily attributed to the lattice distortion and solid-solution strengthening mechanism.The study also utilizes the quasi-harmonic approximation method to predict the material’s thermophysical properties,including Debye temperature(initial value around 563 K),thermal expansion coefficient(approximately 8.9×10^(−6) K−1 at 2000 K),and other key parameters such as heat capacity at constant volume.The results show that within the studied pressure and temperature ranges,(NbZrHfTi)C consistently maintains a stable phase structure and good thermomechanical properties.The thermal expansion coefficient increasing with temperature,while heat capacity approaches the Dulong-Petit limit at elevated temperatures.These findings underscore the potential of(NbZrHfTi)C applications in ultra-high temperature thermal protection systems,cutting tool coatings,and nuclear structural materials.
文摘Three zinc(Ⅱ),nickel(Ⅱ),and cadmium(Ⅱ)complexes,namely[Zn(μ-Htpta)(py)_(2)]n(1),[Ni(H_(2)biim)2(H_(2)O)2][Ni(tpta)(H_(2)biim)2(H_(2)O)]2·3H_(2)O(2),and[Cd_(3)(μ4-tpta)2(μ-dpe)_(3)]_(n)(3),have been constructed hydrothermally at 160℃ using H_(3)tpta([1,1':3',1″-terphenyl]-4,4',5'-tricarboxylic acid),py(pyridine),H_(2)biim(2,2'-biimidazole),dpe(1,2-di(4-pyridyl)ethylene),and zinc,nickel and cadmium chlorides,resulting in the formation of stable crystalline solids which were subsequently analyzed using infrared spectroscopy,element analysis,thermogravimetric analysis,as well as structural analyses conducted via single-crystal X-ray diffraction.The findings from these single-crystal Xray diffraction studies indicate that complexes 1-3 form crystals within the monoclinic system P2_(1)/c space group(1)or triclinic system P1 space group(2 and 3),and possess 1D,0D,and 3D structures,respectively.Complex 1 demonstrated substantial catalytic efficiency and excellent reusability as a heterogeneous catalyst in the reaction of Knoevenagel condensation under ambient temperature conditions.In addition,complex 1 also showcased notable anti-wear performance when used in polyalphaolefin synthetic lubricants.CCDC:2449810,1;2449811,2;2449812,3.
文摘Dissimilar AZ31B magnesium alloy and DC56D steel were welded via AA1060 aluminum alloy by magnetic pulse welding.The effects of primary and secondary welding processes on the welded interface were comparatively investigated.Macroscopic morphology,microstructure,and interfacial structure of the joints were analyzed using scanning electron microscope,energy dispersive spectrometer,and X-ray diffractometer(XRD).The results show that magnetic pulse welding of dissimilar Mg/Fe metals is achieved using an Al interlayer,which acts as a bridge for deformation and diffusion.Specifically,the AZ31B/AA1060 interface exhibits a typical wavy morphology,and a transition zone exists at the joint interface,which may result in an extremely complex microstructure.The microstructure of this transition zone differs from that of AZ31B magnesium and 1060 Al alloys,and it is identified as brittle intermetallic compounds(IMCs)Al_(3)Mg_(2) and Al_(12)Mg_(17).The transition zone is mainly distributed on the Al side,with the maximum thickness of Al-side transition layer reaching approximately 13.53μm.Incomplete melting layers with varying thicknesses are observed at the primary weld interface,while micron-sized hole defects appear in the transition zone of the secondary weld interface.The AA1060/DC56D interface is mainly straight,with only a small number of discontinuous transition zones distributed intermittently along the interface.These transition zones are characterized by the presence of the brittle IMC FeAl_(3),with a maximum thickness of about 4μm.
基金supported by the National Key Research and Development Program of Chinathe National Natural Science Foundation of China (Grant Nos.2024YFA1408000,12474097,and2023YFA1406001)+2 种基金the Guangdong Provincial Quantum Science Strategic Initiative (Grant No.GDZX2201001)the Center for Computational Science and Engineering at Southern University of Science and Technology,the Major Science and Technology Infrastructure Project of Material Genome Big-science Facilities Platform supported by Municipal Development and Reform Commission of Shenzhen(for J.L.Z.and Y.L.)the Chinese funding sources applied via HPSTAR。
文摘The magnetic properties and Kondo effect in Ce3TiBi5 with a quasi-one-dimensional structure were investigated using in situ high-pressure resistivity measurements up to 48 GPa.At ambient pressure,Ce_(3)TiBi_(5) undergoes an antiferromagnetic(AFM)transition at T_(N)∼5 K.Under high pressures within 8.9 GPa,we find that Kondo scattering contributes differently to the high-temperature resistance,R(T),depending on the applied current direction,demonstrating a significantly anisotropic Kondo effect.The complete P–T phase diagram has been constructed,in which the pressure dependence of T_(N) exhibits a dome-like shape.The AFM order remains robust under pressure,even when the coherence temperature T^(*) far exceeds 300 K.We attribute the observed anisotropic Kondo effect and the robust AFM to the underlying anisotropy in electronic hybridization under high pressure.
基金the National Natural Science Foundation of China (Nos. 52071179, 52271033)the Key Program of National Natural Science Foundation of China (No. 51931003)+2 种基金the Natural Science Foundation of Jiangsu Province, China (No. BK20221493)the Jiangsu Province Leading Edge Technology Basic Research Major Project, China (No. BK20222014)the Foundation of “Qinglan Project” for Colleges and Universities in Jiangsu Province, China。
文摘The composition−property relationship of 18 quaternary high entropy diborides(HEBs)consisting of boron and IVB,VB and VIB transition metals(TM)was investigated using first-principles calculations.A valence electron concentration−relative electronegativity(VEC−REN)composite descriptor was developed to effectively predict the mechanical properties of HEBs.The results demonstrate that with a fixed VEC,the rise of the REN makes HEBs harder but more brittle when the electronegativity of doped TM atoms is lower than that of boron atoms.However,HEBs become softer and more ductile as REN increases if the doped TM atoms have higher electronegativity than boron atoms.The VEC−REN composite descriptor can accurately classify and predict the mechanical properties of HEBs with different components,which provides important theoretical guidance for the rapid design and development of novel high-entropy ceramic materials.
基金supported by Guangdong Major Project of Basic and Applied Basic Research, China (No. 2020B0301030006)Fundamental Research Funds for the Central Universities, China (No. SWU-XDJH202313)+1 种基金Chongqing Postdoctoral Science Foundation Funded Project, China (No. 2112012728014435)the Chongqing Postgraduate Research and Innovation Project, China (No. CYS23197)。
文摘A new method was proposed for preparing AZ31/1060 composite plates with a corrugated interface,which involved cold-pressing a corrugated surface on the Al plate and then hot-pressing the assembled Mg/Al plate.The results show that cold-pressing produces intense plastic deformation near the corrugated surface of the Al plate,which promotes dynamic recrystallization of the Al substrate near the interface during the subsequent hot-pressing.In addition,the initial corrugation on the surface of the Al plate also changes the local stress state near the interface during hot pressing,which has a large effect on the texture components of the substrates near the corrugated interface.The construction of the corrugated interface can greatly enhance the shear strength by 2−4 times due to the increased contact area and the strong“mechanical gearing”effect.Moreover,the mechanical properties are largely depended on the orientation relationship between corrugated direction and loading direction.
基金supported by the National Key Research and Development Program of China (Grant Nos.2023YFA1406200 and 2022YFA-1405500)the National Natural Science Foundation of China (Grant Nos.12304021 and 52072188)+3 种基金Zhejiang Provincial Natural Science Foundation of China (Grant Nos.LQ23A040004 and MS26A040028)Natural Science Foundation of Ningbo (Grant Nos.2022J091 and ZX2025001430)the Program for Science and Technology Innovation Team in Zhejiang (Grant No.2021R01004)the Program for Changjiang Scholars and Innovative Research Team in University (Grant No.IRT_15R23)。
文摘High-pressure electrides,characterized by the presence of interstitial quasi-atoms(ISQs),possess unique electronic structures and physical properties,such as diverse dimensions of electride states exhibiting different superconductivity,which has attracted significant attention.Here,we report a new electron-deficient type of electride Li_(4)Al and identify its phase transition progress with pressurization,where the internal driving force behind phase transitions,bonding characteristics,and superconducting behaviors have been revealed based on first-principles density functional theory.Through analysis of the bonding properties of electride Li_(4)Al,we demonstrate that the ISQs exhibiting increasingly covalent characteristics between Al ions play a critical role in driving the phase transition.Our electron–phonon coupling calculations indicate that all phases exhibit superconducting behaviors.Importantly,we prove that the ISQs behave as free electrons and demonstrate that the factor governing T_(c) is primarily derived from Li-p-hybridized electronic states with ISQ compositions.These electronic states are scattered by low-frequency phonons arising from mixed vibrations of Li and Al affected by ISQs to enhance electron–phonon coupling.Our study largely expands the research scope of electrides,provides new insight for understanding phase transitions,and elucidates the effects of ISQs on superconducting behavior.
基金supported by the CAS Strategic Priority Research Program(No.XDB0760102),the Ministry of Science and Technology of China(No.2022YFF0802501)the Major Science and Technology Infrastructure Maintenance and Transformation Project of the Chinese Academy of Sciences,Shanghai Science and Technology Innovation Action Plan-Phospherus Project(No.23YF1426200)the National Key Research and Development Program of China(No.2024YFE0212200).
文摘In winter 2018,an aerosol physicochemical experiment was conducted in the Western Pacific Ocean(WPO)aboard the Research Vessel KEXUE of Chinese Academy of Sciences.This study systematically investigated both natural and anthropogenic effects on marine aerosols optical properties,as well as the applicability of multi-satellite products and IMPROVE equation.The averaged aerosol optical depth(AOD500 nm)was 0.31±0.16 andÅngström exponent440–675 nm was 0.29±0.30.In offshore China,significant anthropogenic emissions affected the marine environment.In remote WPO,dust aerosols transported from northern China,Siberia,Central Asia,and those settling from the upper troposphere originating from north Africa,Arabian peninsula,and western India,were dominant.The spatial trends of AOD were opposite in the mid-latitude and southern seas of WPO.The highest AOD,0.32±0.23,appeared along the coast of South Asia at mid-latitude,decreasing from offshore seas to remote oceans.In low-latitude and equatorial seas,AOD significantly increased from coast to remote oceans.Ångström exponent dropped significantly from the coast to remote oceans as anthropogenic influence diminished across the entire WPO.Correlation analysis showed that both MODIS-C6 and Himawari AOD prod-ucts showed similar applicability in coastal urban areas,while Himawari AOD is highly recommended for coastal background and marine environment due to its finer resolution.The extinction coefficient derived from PM_(2.5) chemical compositions using IMPROVE algorithm exhibited a significant correlation(R^(2)=0.58)with the con-currently measured AOD in the absence of long-distance transport,suggesting that the IMPROVE is a reasonable proxy of the columnar average of marine aerosol extinctions free from transport influences.
基金supported by the Major Project for the Integration of ScienceEducation and Industry (Grant No.2025ZDZX02)。
文摘Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and viable quantum algorithms for simulating large-scale materials are still limited.We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials.Using a random state circuit on a small number of qubits,we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states,and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements.Furthermore,we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene,twisted bilayer graphene quasicrystals,and fractal lattices,covering system sizes from hundreds to thousands of atoms.Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to scalable simulations of electronic properties in large-scale periodic and aperiodic materials.
基金supported by Deutsche Forschungsgemeinschaft,German Research Foundation grant GA 654/13-2 to OG.
文摘Microglia,the resident immune cells of the central nervous system,exhibit a wide array of functional states,even in their so-called“homeostatic”condition,when they are not actively responding to overt pathological stimuli.These functional states can be visualized using a combination of multi-omics techniques(e.g.,gene and protein expression,posttranslational modifications,mRNA profiling,and metabolomics),and,in the case of homeostatic microglia,are largely defined by the global(e.g.,genetic variations,organism’s age,sex,circadian rhythms,and gut microbiota)as well as local(specific area of the brain,immediate microglial surrounding,neuron-glia interactions and synaptic density/activity)signals(Paolicelli et al.,2022).While phenomics(i.e.,ultrastructural microglial morphology and motility)is also one of the key microglial state-defining parameters,it is known that cells with similar morphology can belong to different functional states.
基金supported by the Major Science and Technology Project of Zhongshan City(No.2022AJ004)the Key Basic and Applied Research Program of Guangdong Province(Nos.2019B030302010 and 2022B1515120082)Guangdong Science and Technology Innovation Project(No.2021TX06C111).
文摘In general,the rapid growth of α-Fe clusters is a challenge in high Fe-content Fe-based amorphous alloys,negatively affecting their physical properties.Herein,we introduce an efficient and rapid post-treatment technique known as ultrasonic vibration rapid processing(UVRP),which enables the formation of high-density strong magnetic α-Fe clusters,thereby enhancing the soft magnetic properties of Fe_(78)Si(13)B_(9) amorphous alloy ribbon.
文摘Six new lanthanide complexes:[Ln(3,4-DEOBA)3(4,4'-DM-2,2'-bipy)]2·2C_(2)H_(5)OH,[Ln=Dy(1),Eu(2),Tb(3),Sm(4),Ho(5),Gd(6);3,4-DEOBA-=3,4-diethoxybenzoate,4,4'-DM-2,2'-bipy=4,4'-dimethyl-2,2'-bipyridine]were successfully synthesized by the volatilization of the solution at room temperature.The crystal structures of six complexes were determined by single-crystal X-ray diffraction technology.The results showed that the complexes all have a binuclear structure,and the structures contain free ethanol molecules.Moreover,the coordination number of the central metal of each structural unit is eight.Adjacent structural units interact with each other through hydrogen bonds and further expand to form 1D chain-like and 2D planar structures.After conducting a systematic study on the luminescence properties of complexes 1-4,their emission and excitation spectra were obtained.Experimental results indicated that the fluorescence lifetimes of complexes 2 and 3 were 0.807 and 0.845 ms,respectively.The emission spectral data of complexes 1-4 were imported into the CIE chromaticity coordinate system,and their corre sponding luminescent regions cover the yellow light,red light,green light,and orange-red light bands,respectively.Within the temperature range of 299.15-1300 K,the thermal decomposition processes of the six complexes were comprehensively analyzed by using TG-DSC/FTIR/MS technology.The hypothesis of the gradual loss of ligand groups during the decomposition process was verified by detecting the escaped gas,3D infrared spectroscopy,and ion fragment information detected by mass spectrometry.The specific decomposition path is as follows:firstly,free ethanol molecules and neutral ligands are removed,and finally,acidic ligands are released;the final product is the corresponding metal oxide.CCDC:2430420,1;2430422,2;2430419,3;2430424,4;2430421,5;2430423,6.
基金National Key Research and Development Program of China(2023YFB4606400)Supported by Longmen Laboratory Frontier Exploration Topics(LMQYTSKT003)。
文摘Copper manufactured by laser powder bed fusion(LPBF)process typically exhibits poor strength-ductility coordination,and the addition of strengthening phases is an effective way to address this issue.To explore the effects of strengthening phases on Cu,Cu-carbon nanotubes(CNTs)composites were prepared using LPBF technique with Cu-CNTs mixed powder as the matrix.The formability,microstructure,mechanical properties,electrical conductivity,and thermal properties were studied.The result shows that the prepared composites have high relative density.The addition of CNTs results in inhomogeneous equiaxed grains at the edges of the molten pool and columnar grains at the center.Compared with pure copper,the overall mechanical properties of the composite are improved:tensile strength increases by 52.8%and elongation increases by 146.4%;the electrical and thermal properties are also enhanced:thermal conductivity increases by 10.8%and electrical conductivity increases by 12.7%.
基金Key-Area Research and Development Program of Guangdong Province(2023B0909020004)Project of Innovation Research Team in Zhongshan(CXTD2023006)+1 种基金Natural Science Foundation of Guangdong Province(2023A1515011573)Zhongshan Social Welfare Science and Technology Research Project(2024B2022)。
文摘Laser powder bed fusion(LPBF)is highly suitable for forming 18Ni300 mold steel,thanks to its excellent capability in manufacturing complex shapes and outstanding capacity for regulating microstructures.It is widely used in fields such as injection molding,die casting,and stamping dies.Adding reinforcing particles into steel is an effective means to improve its performance.Nb/18Ni300 composites were fabricated by LPBF using two kinds of Nb powders with different particle sizes,and their microstructures and properties were studied.The results show that the unmelted Nb particles are uniformly distributed in the 18Ni300 matrix and the grains are refined,which is particularly pronounced with fine Nb particles.In addition,element diffusion occurs between the particles and the matrix.The main phases of the base alloy are α-Fe and a small amount of γ-Fe.With the addition of Nb,part of the α-Fe is transformed into γ-Fe,and unmelted Nb phases appear.The addition of Nb also enhances the hardness and wear resistance of the composites but slightly reduces their tensile properties.After aging treatment,the molten pools and grain boundaries become blurred,grains are further refined,and the interfaces around the particles are thinned.The aging treatment also promotes the formation of reverted austenite.The hardness,ultimate tensile strength,and volumetric wear rate of the base alloy reach 51.9 HRC,1704 MPa,and 17.8×10^(-6) mm^(3)/(N·m),respectively.In contrast,the sample added with fine Nb particles has the highest hardness(56.1 HRC),ultimate tensile strength(1892 MPa)and yield strength(1842 MPa),and the volume wear rate of the sample added with coarse Nb particles is reduced by 90%to 1.7×10^(-6) mm^(3)/(N·m).
基金the Deanship of Scientific Research at King Khalid University for funding this work through Large Groups Project under(RGP.2/111/44)。
文摘In this research work,sol-gel technique was employed to prepare the strontium based spinel ferrite nanoparticles(SrFe_(2)O_(4))with different ratios of terbium(Tb).Different characterization techniques were used to investigate the structural,morphological,dielectric and magnetic properties of the prepared samples.X-ray diffraction(XRD)result suggests that face-centered cube spinel nanocrystalline structure is formed.Crystallite size of the SrFe_(2)O_(4)decreases with rising of Tb ratio.The morphology,shape and size of the SrFe_(2)O_(4)were examined by scanning electron microscopy(SEM)analysis and results reveal inhomogeneous distributions of the nanostructures with high agglomeration.The electrical resistivity of the SrFe_(2)O_(4)increases with rising of Tb ratio,which is confirmed from the cyclic voltammetry.It is observed that dielectric constant of all the samples decreases with the increasing frequency range.It is determined that the dielectric constants of the spinel ferrites are frequency dependent and decrease with increasing the frequency of applied electric field.The magnetic behavior of SrFe_(2)O_(4)with different ratios of Tb was studied and it is found that the saturation magnetization values of samples decrease with increase in the substitution of Tb^(3+)at octahedral sites for Fe^(3+).This decrease in the values of M_(s) is also attributed to spin at surface of nanoparticles.
基金support of the National Center for High Performance Computing(UHe M)#1012332022#。
文摘Magnesium and its compounds are recognized as favorable materials for structural uses,primarily due to their lightweight nature and remarkable specific strength.This research employed first-principles methodologies to investigate how pressure affects the crystal structure along with the elastic and thermodynamic characteristics of MgXY_(2)(X=Zn,Cd,and Y=Ag,Au,Cu)compounds.All analyses were implemented via the Perdew-Burke-Ernzerhof variant of the Generalized Gradient Approximation alongside a plane-wave ultrasoft pseudopotential approach.The findings on the elastic constants indicated that these MgXY_(2)compounds have maintained their stability at pressures up to 500 kBar.These constants informed detailed assessments of properties like elastic modulus,Poisson’s ratio,Vickers hardness,and material anisotropy.The Quantum Espresso software was utilized to calculate melting points,Debye temperature,and minimum thermal conductivity values.A temperature range spanning from 0 to 800 K allowed for an evaluation of vibrational energy,free energy,entropy,and specific heat capacity metrics.The anticipated physical attributes suggest significant potential for these magnesium compounds in biomedical fields.
基金supported by the National Key R&D Program of China(Grant No.2024YFA1408103)National Natural Science Foundation of China(Grants No.11974098,12474158,12234017 and 12488101)+3 种基金Innovation Program for Quantum Science and Technology(Grant No.2021ZD0302800)Natural Science Foundation of Hebei Province(Grant No.A202305017)Anhui Initiative in Quantum Information Technologies(Grant No.AHY170000)Fundamental Research Funds for the Central Universities(Grant No.WK2340000082)。
文摘Interlayer antiferromagnetic coupling,small magnetic anisotropy,and low air stability of the intrinsic magnetic topological insulator MnBi_(2)Te_(4)have been critical bottlenecks to the future application of the quantum anomalous Hall efect(QAHE)at zero magnetic feld.In this study,we propose a scheme to utilize capped sliding van der Waals materials to efectively modulate the magnetic and topological properties of MnBi_(2)Te_(4).Our results demonstrate that the h-BN/MnBi_(2)Te_(4)/h-BN heterostructure,constructed by sliding ferroelectric h-BN bilayer and MnBi_(2)Te_(4),not only realizes a transition from interlayer antiferromagnetic to ferromagnetic coupling but also signifcantly enhances the out-of-plane magnetism and air stability of MnBi_(2)Te_(4).Moreover,the above magnetic properties can be further improved by tuning the interlayer distance between h-BN and MnBi_(2)Te_(4).Additionally,the obtained band structures and topological properties clearly support that the h-BN/MnBi_(2)Te_(4)/hBN heterostructure can harbor the QAHE with a Chern number of C=1.This work provides a new and nonvolatile modulation approach to achieve high-temperature and high-precision QAHE at zero magnetic feld.
文摘This review aims to identify the assets and limitations of Dabema(Piptadeniastrum africanum)as a sustainable alternative to traditional timber species for furniture and construction applications.Dabema is characterized by its high density and dimensional stability,meeting ASTM(American Society for Testing and Materials)standards for mechanical strength,which is essential for promoting its use.However,its limited availability in trade and ingrained habits of use are obstacles to its widespread commercialization.In addition,thermal and oleothermal treatments have shown great potential for improving the characteristics of this wood,although they require ongoing optimization and rigorous environmental assessment.Consequently,increased awareness of the benefits of Dabema is decisive to encourage its sustainable adoption in modern economies.This could help to diversify forest resources and encourage more sustainable building practices,taking advantage of Dabema’s unique properties while mitigating environmental sustainability concerns.
