Polyurea(PUA)is widely valued in protective coatings and structural reinforcement because of its impressive mechanical strength and resistance to corrosion.Its high flammability,together with the poor dispersion that ...Polyurea(PUA)is widely valued in protective coatings and structural reinforcement because of its impressive mechanical strength and resistance to corrosion.Its high flammability,together with the poor dispersion that often comes with simply blending in flame retardants,continues to limit its use in demanding environments.To overcome these issues,this study introduces a different approach.We grafted 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide(DOPO)onto the surface of a metal-organic framework(MOF)and then partially amino-functionalized the DOPO layer,ultimately creating an amino-modified DOPO-MOF hybrid.The introduced amino groups can directly react with the isocyanate(-NCO)groups in the PUA matrix,allowing the flame-retardant component to be integrated via reactive integration rather than physical blending.This approach helps avoid the interfacial defects and the mechanical weakening typically observed in conventional blending.With 5 wt% ZIF-67@DOPO-NH2 added to the PUA system,the composite successfully reached a UL-94 V-0 classification and showed a notable increase in limiting oxygen index(LOI),from19.2% to 23.8%.The peak heat release rate and total heat release dropped by 36.3% and 38.7%,respectively.Meanwhile,the tensile strength decreased from 25.74 to 22.52 MPa,while the elongation at break remained above 300%,indicating that the material maintained excellent toughness.展开更多
The presence of heavy metals in soil negatively impacts its mechanical properties.Reactive MgO carbonation presents a promising approach to enhance the solidification of Pb-contaminated sandy soils.However,the mechani...The presence of heavy metals in soil negatively impacts its mechanical properties.Reactive MgO carbonation presents a promising approach to enhance the solidification of Pb-contaminated sandy soils.However,the mechanical properties and structural behavior of contaminated soils during carbonation can vary significantly due to differences in soil composition.This study examines the potential application and underlying mechanisms of reactive MgO carbonation in improving the mechanical properties of Pb-contaminated red clay.The findings demonstrate that Pb-contaminated red clay transitions from a plastic to a brittle state following reactive MgO carbonation.After 1 h of treatment,the strength of the red clay exceeded 3 MPa,even at high Pb^(2+)concentrations.The deformation modulus to unconfined compressive strength(UCS)ratio was calculated to be 37.761,with the failure strain primarily ranging from 1.5%to 4.0%.A strength prediction model for the reactive MgO-stabilized Pb-contaminated red clay was proposed,which showed good predictive accuracy.Furthermore,reactive MgO carbonation significantly reduced the Pb leaching concentration in the high-level Pb-contaminated soil to below 0.1 mg/L.Microscopic analysis revealed that an optimal amount of hydrated magnesium carbonates(HMCs)formed a stable and compact structure with the soil particles.However,long-term carbonation causes red clay particles to become sandy,and excessive HMCs can harm the soil structure.Therefore,to maximize the strength improvement while avoiding structural damage,the carbonation time should be controlled to 1 h.展开更多
To enhance the performance,reactive MgO-bonded corundum-spinel castables were prepared using tabular corundum,reactive alumina,reactive MgO,and aluminum lactate as raw materials.The influence of the reactive alumina a...To enhance the performance,reactive MgO-bonded corundum-spinel castables were prepared using tabular corundum,reactive alumina,reactive MgO,and aluminum lactate as raw materials.The influence of the reactive alumina addition(0,8%,13%,and 18%,by mass)on the microstructure,phase composition,physical properties,as well as the resistance to slag corrosion and penetration of the castables was investigated.The results show that:(1)the reactive alumina promotes the sintering of the reactive MgO-bonded corundum-spinel castables,enhancing the bonding between aggregates and matrix,thus densifying the microstructure;(2)with the increase of the reactive alumina,the volume stability of the samples increases,the apparent porosity decreases,the bulk density increases,and the cold modulus of rupture and cold compressive strength as well as the slag resistance are improved;(3)the reactive MgO-bonded corundum-spinel castable with 18%reactive alumina shows optimal comprehensive performance,with the bulk density of 3.05 g·cm^(-3),apparent porosity of 18.5%,permanent linear change rate after heating of 0.31%,cold modulus of rupture of 13.5 MPa and cold compressive strengths of 73.8 MPa,as well as the best slag resistance.However,considering particle size distribution and raw material costs,there is no need to further increase the reactive alumina addition.展开更多
Oxygen carriers play a fundamental role in chemical looping combustion(CLC).Iron-based carriers have been extensively investigated owing to their abundance and environmentally friendly.However,the reactivity and separ...Oxygen carriers play a fundamental role in chemical looping combustion(CLC).Iron-based carriers have been extensively investigated owing to their abundance and environmentally friendly.However,the reactivity and separability of iron-based carriers require further enhancement.This study investigates the effect of the concentration of Mn doping on reactivity,elastic properties and magnetic properties based on density functional theory(DFT)calculations.Theoretical results demonstrate that Mn doping effectively enhances reactivity by reducing the oxygen vacancy formation energy(E_(vac))from 2.33 to 0.87 eV.However,Mn doping introduces HV/EV Ms lattice distortions that deteriorate elastic properties,thereby reducing wear resistance,as evidenced by a 54.54%decrease in the hardness-to-Young's modulus ratio(H_(v)/E_(v))forα-Fe_(2)O_(3)and an 83.33%reduction for Fe_(3)O_(4).Furthermore,Mn doping also modifies magnetic properties.The maximum of saturation magnetization(M_(s))of Fe_(3)O_(4)reaches 121.02 emu/g at 33.33%Mn doping concentration.Finally,systematic evaluation identifies 33.33%as the optimal Mn doping concentration,achieving a balance in enhanced reactivity,superior magnetic performance,and retained elastic stability.展开更多
This study investigates the properties of high-purity starches extracted from Polygonum multiflorum(PMS)and Smilax glabra(SGS).The starches were characterized by scanning electron microscopy,Fouriertransform infrared ...This study investigates the properties of high-purity starches extracted from Polygonum multiflorum(PMS)and Smilax glabra(SGS).The starches were characterized by scanning electron microscopy,Fouriertransform infrared spectroscopy,X-ray diffraction,high-performance anion-exchange chromatography,and differential scanning calorimetry.Significant differences were observed in their morphological,physicochemical,and functional properties.PMS had a smaller particle size(13.68 μm),irregular polygonal shape,A-type,lower water absorption(62.67 %),and higher oil absorption(51.17 %).In contrast,SGS exhibited larger particles(31.75 μm),a nearly spherical shape,B-type,higher crystallinity(50.66 %),and greater amylose content(21.54 %),with superior thermal stability,shear resistance,and gelatinization enthalpy.SGS also contained higher resistant starch(83.28 %) and longer average chain length(20.58 %),but showed lower solubility,swelling power,light transmittance,and freeze-thaw stability.The physicochemical properties differences in crystal pattern and particle morphology between PMS and SGS lead to distinct behaviors during in vitro digestion and fermentation.These findings highlight the potential of medicinal plant starches in functional ingredients and industrial processes.展开更多
Herein,antibacterial silver‑doped fluorescent carbon dots(Ag‑CDs)were synthesized through a stepwise hydrothermal method,with polyethyleneimine(PEI),citric acid(CA),and silver nitrate(AgNO3)serving as precursors.The a...Herein,antibacterial silver‑doped fluorescent carbon dots(Ag‑CDs)were synthesized through a stepwise hydrothermal method,with polyethyleneimine(PEI),citric acid(CA),and silver nitrate(AgNO3)serving as precursors.The applicability and antimicrobial efficacy of these nanomaterials were systematically investigated for metal ion sensing.Experimental evidence demonstrated that the Ag‑CDs exhibited a pronounced fluorescence quenching response toward ferric ions(Fe^(3+)),enabling their quantitative determination via a linear concentration‑dependent relationship.These Ag‑CDs exhibited significant inhibitory effects on biofilm growth and disruption for both Escherichia coli and Staphylococcus aureus.Mechanism investigations indicate that Ag‑CDs induced the death of Escherichia coli and Pseudomonas aeruginosa by disrupting their bacterial morphology and structure,triggering the generation of intracellular reactive oxygen species(ROS),and impairing their antioxidant defense system.展开更多
The TiB+TiC dual-reinforced B_(4)C/TC4 composite was in-situ fabricated via incorporating 0.5wt%B_(4)C reinforcement during the laser melting deposition process.Different heat treatments of annealing and solid solutio...The TiB+TiC dual-reinforced B_(4)C/TC4 composite was in-situ fabricated via incorporating 0.5wt%B_(4)C reinforcement during the laser melting deposition process.Different heat treatments of annealing and solid solution were used to regulate the microstructure,mechanical properties,and corrosion properties of B_(4)C/TC4 composite.Results show that with the increase in temperature from 500℃to 800°C,partial lamellarα-Ti in the as-deposited sample is gradually transformed into equiaxedα-Ti,accompanied by the disappearance of basketweave microstructure.At 1100°C,a small portion of TiC phase suffers fusion.This composite exhibits the optimal combination of strength and plasticity after annealing at 500℃for 4 h followed by furnace cooling,which is attributed to the stress release effect and the refined basketweave microstructure.However,this composite shows a decline in corrosion resistance after various heat treatments due to grain coarsening and micro-galvanic corrosion.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
The strength and damping properties of Co-Ni-Cr-Mo-based alloys with 0.5wt%Nb addition after various plastic deformation and heat treatment processes were investigated.Through Vickers hardness tests,free resonance You...The strength and damping properties of Co-Ni-Cr-Mo-based alloys with 0.5wt%Nb addition after various plastic deformation and heat treatment processes were investigated.Through Vickers hardness tests,free resonance Young's modulus measurements,and microstructure analysis,the effects of dislocation density,vacancy formation,and recrystallization on the alloy performance were clarified.Results indicate that increasing the rolling reduction enhances damping property due to higher dislocation density,whereas aging below the recrystallization temperature reduces damping property via dislocation pinning by the Suzuki effect.Recrystallization heat treatment restores the original structure and damping level.This alloy possesses tensile strength of approximately 1500 MPa and logarithmic decrement valueδ^(-1) in the range of 2×10^(-4)–3×10^(-4),demonstrating superior mechanical properties compared with the Ti-based alloys,which makes it an excellent candidate material for ultrasonic tools and medical applications.展开更多
The ionothermal reaction between CuCl_(2),1,4-bis(1,2,4-triazol-1-ylmethyl)benzene(BBTZ),and(NH_(4))_(6)Mo_(7)O_(24) in 1-ethyl-3-methylimidazolium bromide((Emim)Br)led to a new octamolybdate-based coordination polyme...The ionothermal reaction between CuCl_(2),1,4-bis(1,2,4-triazol-1-ylmethyl)benzene(BBTZ),and(NH_(4))_(6)Mo_(7)O_(24) in 1-ethyl-3-methylimidazolium bromide((Emim)Br)led to a new octamolybdate-based coordination polymer(Emim)2[Cu(BBTZ)_(2)(β-Mo_(8)O_(26))](Mo_(8)-CP).Mo_(8)-CP was characterized by elemental analysis,thermogravime-try,IR,powder X-ray diffraction,and single-crystal X-ray diffraction.In Mo_(8)-CP,structural analysis reveals that Cu coordinates with BBTZ ligands to form an interlocked 1D chain.These chains are further bridged by(β-Mo_(8)O_(26))^(4-)to construct a 3D coordination polymer.Notably,(Emim)^(+)acts as a structure-directing agent,occupying the channels of the 3D coordination polymer.Based on this unique structure,the ion exchange properties of Mo_(8)-CP toward rare-earth ions were investigated.It has been found that the luminescent color of the material can be successfully regulat-ed by introducing Eu^(3+)or Tb^(3+)through ion exchange.CCDC:2475110,Mo_(8)-CP.展开更多
The effect of element Ti on the microstructures and mechanical properties of as-cast and annealed NbTaMoWTi,(x=0,1,1.5,2)refractory high-entropy alloys(RHEAs)was investigated.Results show that after Ti addition,the as...The effect of element Ti on the microstructures and mechanical properties of as-cast and annealed NbTaMoWTi,(x=0,1,1.5,2)refractory high-entropy alloys(RHEAs)was investigated.Results show that after Ti addition,the as-cast alloys maintain their original single body-centered cubic(bcc)structure.As for the mechanical properties,compared with those without Ti addition,the strength and ductility of NbTaMoWTi,alloys increase by 93%and 215%,respectively.Furthermore,the NbTaMoWTi alloys exhibit outstanding thermal stability.After annealing at 1400 C,they still maintain the single bcc structure,and their mechanical properties are even slightly improved.However,annealing leads to a significant deterioration in the mechanical properties of high-Ti-content alloys(NbTaMoWTil and NbTaMoWTi2),owing to the formation of Ti-rich acicular phases.展开更多
The effects of channel segregation on the macro-and micro-scale chemical composition,microstructure,hardness,and tensile deformation behavior of Ti45Nb wires were investigated.The results show that wires with severe c...The effects of channel segregation on the macro-and micro-scale chemical composition,microstructure,hardness,and tensile deformation behavior of Ti45Nb wires were investigated.The results show that wires with severe channel segregation exhibit a macroscopic chemical composition identical to those without segregation,and 3D X-ray imaging result also reveals no abnormalities.After annealing,both types of wires exhibit an equiaxed single-phase microstructure with comparable grain sizes,suggesting that channel segregation has negligible influence on the macroscopic composition and grain size.Metallographic examination reveals that channel segregation manifests as spot-like features in the transverse section and band-like structures in the longitudinal section.EDS analysis identifies these regions as Ti-enriched segregations,with a Ti content higher than that of the surrounding matrix by approximately 4.42wt%.Compared to segregation-free wires,those containing extensive channel segregation demonstrate a 15.5%increase in ultimate tensile strength and a 12.3%increase in yield strength,but suffer a reduction in elongation and reduction of area by 19.8%and 18.9%,respectively.Furthermore,the mechanical properties of wires with segregation show significant fluctuations.Fractographic analysis reveals a larger fracture surface area in segregated wires.Severe dislocation pile-ups occur at the interfaces of these segregated regions,initiating microcrack nucleation.This promotes rapid crack propagation of the Ti45Nb wire,leading to a significant decrease in plasticity and reduction of area.展开更多
Silicon carbide fibers are considered ideal reinforcing materials for ceramic matrix composites due to their excellent mechanical properties and high-temperature performance.Different types of fibers necessitate indiv...Silicon carbide fibers are considered ideal reinforcing materials for ceramic matrix composites due to their excellent mechanical properties and high-temperature performance.Different types of fibers necessitate individual investigation due to variations in their composition and fabrication processes.This study presents a comprehensive investigation into evolution of the mechanical properties,surface microstructure,and composition of Shicolon-Ⅱ fibers subjected to argon heat treatment at temperatures ranging from 1300℃to 1700℃.The Shicolon-Ⅱ fibers are composed of small-sized β-SiC grains,SiC_(x)O_(y) amorphous phase,and a minor amount of graphite microcrystals.Following treatment in an argon atmosphere at 1300℃,the fibers maintain a monofilament tensile strength of 3.620 GPa,corresponding to a retention of 98.32%.This strength diminishes to 2.875 GPa,equating to a retention of 78.08%,after treatment at 1500℃.The reduction in mechanical properties of the fibers can be ascribed to the decomposition of the amorphous phase and the growth of β-SiC grains.Furthermore,creep resistance is an essential factor influencing the long-term performance of composite materials.After treatment at temperatures above 1400℃,the high-temperature creep resistance of the fibers is significantly enhanced due to growth of β-SiC grains.This study offers valuable theoretical insights into high-temperature applications of second-generation fibers,contributing to an enhanced understanding of their performance under extreme conditions.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
(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
The reactive materials filled structure(RMFS)is a structural penetrator that replaces high explosive(HE)with reactive materials,presenting a novel self-distributed initiation,multiple deflagrations behavior during pen...The reactive materials filled structure(RMFS)is a structural penetrator that replaces high explosive(HE)with reactive materials,presenting a novel self-distributed initiation,multiple deflagrations behavior during penetrating multi-layered plates,and generating a multipeak overpressure behind the plates.Here analytical models of RMFS self-distributed energy release and equivalent deflagration are developed.The multipeak overpressure formation model based on the single deflagration overpressure expression was promoted.The impact tests of RMFS on multi-layered plates at 584 m/s,616 m/s,and819 m/s were performed to validate the analytical model.Further,the influence of a single overpressure peak and time intervals versus impact velocity is discussed.The analysis results indicate that the deflagration happened within 20.68 mm behind the plate,the initial impact velocity and plate thickness are the crucial factors that dominate the self-distributed multipeak overpressure effect.Three formation patterns of multipeak overpressure are proposed.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
SiO_(2)–CaO–Al_(2)O_(3)ternary inclusions are among the most common complex oxide inclusions in steel.Nevertheless,the chemical and physical properties of these composite inclusions,particularly with detailed compos...SiO_(2)–CaO–Al_(2)O_(3)ternary inclusions are among the most common complex oxide inclusions in steel.Nevertheless,the chemical and physical properties of these composite inclusions,particularly with detailed composition changes,have not been sufficiently investigated.In this study,first-principles density functional theory calculations were used to determine the electronic,mechanical,and thermodynamic properties of two stable phases in the SiO_(2)–CaO–Al_(2)O_(3)ternary inclusion system:anorthite(CaAl_(2)Si_(2)O_(8))and gehlenite(Ca_(2)Al_(2)SiO_(7)).Based on the electronic density of states analysis and band structure calculations,oxygen atoms play important roles in the electron reactivity of both phases.Young’s modulus and Poisson’s ratios were calculated and compared with those of the SiO_(2)–CaO inclusions.The Young’s moduli of CaAl_(2)Si_(2)O_(8)(101.32 GPa)and Ca_(2)Al_(2)SiO_(7)(131.43 GPa)were close to the maximum and minimum Young’s moduli of the binary oxide inclusions,respectively.With increasing temperature,the Young’s moduli of CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)showed slight increasing and decreasing trends,respectively,whereas the Poisson’s ratio decreased.Furthermore,the thermodynamic properties,particularly temperature-related thermal expansion coefficients,were also deeply investigated.The thermal expansion coefficients of both CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)increased rapidly with increasing temperature in the low-temperature regime above 300K.As the temperature increased,the increasing trend slowed.When the temperature reached 2000 K,the thermal expansion coefficients of CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)respectively were 12×10^(−6)and 8.5×10^(−6)K^(−1).These findings enhance the understanding of the physical nature of ternary inclusions in steels and provide a scientific foundation for analyzing their effects on steel performance using a more comprehensive inclusion database,thereby contributing to inclusion engineering in the development of materials with superior mechanical integrity.展开更多
基金financially supported by Natural Science Foundation of Shandong Province(Grant No.ZR2021ME019).
文摘Polyurea(PUA)is widely valued in protective coatings and structural reinforcement because of its impressive mechanical strength and resistance to corrosion.Its high flammability,together with the poor dispersion that often comes with simply blending in flame retardants,continues to limit its use in demanding environments.To overcome these issues,this study introduces a different approach.We grafted 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide(DOPO)onto the surface of a metal-organic framework(MOF)and then partially amino-functionalized the DOPO layer,ultimately creating an amino-modified DOPO-MOF hybrid.The introduced amino groups can directly react with the isocyanate(-NCO)groups in the PUA matrix,allowing the flame-retardant component to be integrated via reactive integration rather than physical blending.This approach helps avoid the interfacial defects and the mechanical weakening typically observed in conventional blending.With 5 wt% ZIF-67@DOPO-NH2 added to the PUA system,the composite successfully reached a UL-94 V-0 classification and showed a notable increase in limiting oxygen index(LOI),from19.2% to 23.8%.The peak heat release rate and total heat release dropped by 36.3% and 38.7%,respectively.Meanwhile,the tensile strength decreased from 25.74 to 22.52 MPa,while the elongation at break remained above 300%,indicating that the material maintained excellent toughness.
基金supported by the National Key Research and Development Program of China(Grant No.2023YFC3707900)the National Natural Science Foundation of China(Grant Nos.42030710 and 42472337).
文摘The presence of heavy metals in soil negatively impacts its mechanical properties.Reactive MgO carbonation presents a promising approach to enhance the solidification of Pb-contaminated sandy soils.However,the mechanical properties and structural behavior of contaminated soils during carbonation can vary significantly due to differences in soil composition.This study examines the potential application and underlying mechanisms of reactive MgO carbonation in improving the mechanical properties of Pb-contaminated red clay.The findings demonstrate that Pb-contaminated red clay transitions from a plastic to a brittle state following reactive MgO carbonation.After 1 h of treatment,the strength of the red clay exceeded 3 MPa,even at high Pb^(2+)concentrations.The deformation modulus to unconfined compressive strength(UCS)ratio was calculated to be 37.761,with the failure strain primarily ranging from 1.5%to 4.0%.A strength prediction model for the reactive MgO-stabilized Pb-contaminated red clay was proposed,which showed good predictive accuracy.Furthermore,reactive MgO carbonation significantly reduced the Pb leaching concentration in the high-level Pb-contaminated soil to below 0.1 mg/L.Microscopic analysis revealed that an optimal amount of hydrated magnesium carbonates(HMCs)formed a stable and compact structure with the soil particles.However,long-term carbonation causes red clay particles to become sandy,and excessive HMCs can harm the soil structure.Therefore,to maximize the strength improvement while avoiding structural damage,the carbonation time should be controlled to 1 h.
基金Joint Founds of R&D Program of Henan Province(222301420034)Collaborative Innovation Major Special Project of Zhengzhou(No.20XTZX2025)for the financial support.
文摘To enhance the performance,reactive MgO-bonded corundum-spinel castables were prepared using tabular corundum,reactive alumina,reactive MgO,and aluminum lactate as raw materials.The influence of the reactive alumina addition(0,8%,13%,and 18%,by mass)on the microstructure,phase composition,physical properties,as well as the resistance to slag corrosion and penetration of the castables was investigated.The results show that:(1)the reactive alumina promotes the sintering of the reactive MgO-bonded corundum-spinel castables,enhancing the bonding between aggregates and matrix,thus densifying the microstructure;(2)with the increase of the reactive alumina,the volume stability of the samples increases,the apparent porosity decreases,the bulk density increases,and the cold modulus of rupture and cold compressive strength as well as the slag resistance are improved;(3)the reactive MgO-bonded corundum-spinel castable with 18%reactive alumina shows optimal comprehensive performance,with the bulk density of 3.05 g·cm^(-3),apparent porosity of 18.5%,permanent linear change rate after heating of 0.31%,cold modulus of rupture of 13.5 MPa and cold compressive strengths of 73.8 MPa,as well as the best slag resistance.However,considering particle size distribution and raw material costs,there is no need to further increase the reactive alumina addition.
基金Supported by National Natural Science Foundation of China(50976032,51776070)。
文摘Oxygen carriers play a fundamental role in chemical looping combustion(CLC).Iron-based carriers have been extensively investigated owing to their abundance and environmentally friendly.However,the reactivity and separability of iron-based carriers require further enhancement.This study investigates the effect of the concentration of Mn doping on reactivity,elastic properties and magnetic properties based on density functional theory(DFT)calculations.Theoretical results demonstrate that Mn doping effectively enhances reactivity by reducing the oxygen vacancy formation energy(E_(vac))from 2.33 to 0.87 eV.However,Mn doping introduces HV/EV Ms lattice distortions that deteriorate elastic properties,thereby reducing wear resistance,as evidenced by a 54.54%decrease in the hardness-to-Young's modulus ratio(H_(v)/E_(v))forα-Fe_(2)O_(3)and an 83.33%reduction for Fe_(3)O_(4).Furthermore,Mn doping also modifies magnetic properties.The maximum of saturation magnetization(M_(s))of Fe_(3)O_(4)reaches 121.02 emu/g at 33.33%Mn doping concentration.Finally,systematic evaluation identifies 33.33%as the optimal Mn doping concentration,achieving a balance in enhanced reactivity,superior magnetic performance,and retained elastic stability.
基金supported by the National Natural Science Foundation of China (No.82174074)。
文摘This study investigates the properties of high-purity starches extracted from Polygonum multiflorum(PMS)and Smilax glabra(SGS).The starches were characterized by scanning electron microscopy,Fouriertransform infrared spectroscopy,X-ray diffraction,high-performance anion-exchange chromatography,and differential scanning calorimetry.Significant differences were observed in their morphological,physicochemical,and functional properties.PMS had a smaller particle size(13.68 μm),irregular polygonal shape,A-type,lower water absorption(62.67 %),and higher oil absorption(51.17 %).In contrast,SGS exhibited larger particles(31.75 μm),a nearly spherical shape,B-type,higher crystallinity(50.66 %),and greater amylose content(21.54 %),with superior thermal stability,shear resistance,and gelatinization enthalpy.SGS also contained higher resistant starch(83.28 %) and longer average chain length(20.58 %),but showed lower solubility,swelling power,light transmittance,and freeze-thaw stability.The physicochemical properties differences in crystal pattern and particle morphology between PMS and SGS lead to distinct behaviors during in vitro digestion and fermentation.These findings highlight the potential of medicinal plant starches in functional ingredients and industrial processes.
文摘Herein,antibacterial silver‑doped fluorescent carbon dots(Ag‑CDs)were synthesized through a stepwise hydrothermal method,with polyethyleneimine(PEI),citric acid(CA),and silver nitrate(AgNO3)serving as precursors.The applicability and antimicrobial efficacy of these nanomaterials were systematically investigated for metal ion sensing.Experimental evidence demonstrated that the Ag‑CDs exhibited a pronounced fluorescence quenching response toward ferric ions(Fe^(3+)),enabling their quantitative determination via a linear concentration‑dependent relationship.These Ag‑CDs exhibited significant inhibitory effects on biofilm growth and disruption for both Escherichia coli and Staphylococcus aureus.Mechanism investigations indicate that Ag‑CDs induced the death of Escherichia coli and Pseudomonas aeruginosa by disrupting their bacterial morphology and structure,triggering the generation of intracellular reactive oxygen species(ROS),and impairing their antioxidant defense system.
基金Tianjin Municipal Natural Science Foundation(23JCYBJC00040)National Natural Science Foundation of China(52175369)。
文摘The TiB+TiC dual-reinforced B_(4)C/TC4 composite was in-situ fabricated via incorporating 0.5wt%B_(4)C reinforcement during the laser melting deposition process.Different heat treatments of annealing and solid solution were used to regulate the microstructure,mechanical properties,and corrosion properties of B_(4)C/TC4 composite.Results show that with the increase in temperature from 500℃to 800°C,partial lamellarα-Ti in the as-deposited sample is gradually transformed into equiaxedα-Ti,accompanied by the disappearance of basketweave microstructure.At 1100°C,a small portion of TiC phase suffers fusion.This composite exhibits the optimal combination of strength and plasticity after annealing at 500℃for 4 h followed by furnace cooling,which is attributed to the stress release effect and the refined basketweave microstructure.However,this composite shows a decline in corrosion resistance after various heat treatments due to grain coarsening and micro-galvanic corrosion.
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.
文摘The strength and damping properties of Co-Ni-Cr-Mo-based alloys with 0.5wt%Nb addition after various plastic deformation and heat treatment processes were investigated.Through Vickers hardness tests,free resonance Young's modulus measurements,and microstructure analysis,the effects of dislocation density,vacancy formation,and recrystallization on the alloy performance were clarified.Results indicate that increasing the rolling reduction enhances damping property due to higher dislocation density,whereas aging below the recrystallization temperature reduces damping property via dislocation pinning by the Suzuki effect.Recrystallization heat treatment restores the original structure and damping level.This alloy possesses tensile strength of approximately 1500 MPa and logarithmic decrement valueδ^(-1) in the range of 2×10^(-4)–3×10^(-4),demonstrating superior mechanical properties compared with the Ti-based alloys,which makes it an excellent candidate material for ultrasonic tools and medical applications.
文摘The ionothermal reaction between CuCl_(2),1,4-bis(1,2,4-triazol-1-ylmethyl)benzene(BBTZ),and(NH_(4))_(6)Mo_(7)O_(24) in 1-ethyl-3-methylimidazolium bromide((Emim)Br)led to a new octamolybdate-based coordination polymer(Emim)2[Cu(BBTZ)_(2)(β-Mo_(8)O_(26))](Mo_(8)-CP).Mo_(8)-CP was characterized by elemental analysis,thermogravime-try,IR,powder X-ray diffraction,and single-crystal X-ray diffraction.In Mo_(8)-CP,structural analysis reveals that Cu coordinates with BBTZ ligands to form an interlocked 1D chain.These chains are further bridged by(β-Mo_(8)O_(26))^(4-)to construct a 3D coordination polymer.Notably,(Emim)^(+)acts as a structure-directing agent,occupying the channels of the 3D coordination polymer.Based on this unique structure,the ion exchange properties of Mo_(8)-CP toward rare-earth ions were investigated.It has been found that the luminescent color of the material can be successfully regulat-ed by introducing Eu^(3+)or Tb^(3+)through ion exchange.CCDC:2475110,Mo_(8)-CP.
基金National Natural Science Foundation of China(51774179)Natural Science Foundation of Liaoning Province(20180550546)+2 种基金Joint Fund of State Key Laboratory of Metal Material for Marine Equipment and Application(HGSKL-USTLN(2021)03)High-Level Talent Fund of USTL(6003000377,6003000294)supported by Liaoning Provincial Department of Education(LJ212410146037)。
文摘The effect of element Ti on the microstructures and mechanical properties of as-cast and annealed NbTaMoWTi,(x=0,1,1.5,2)refractory high-entropy alloys(RHEAs)was investigated.Results show that after Ti addition,the as-cast alloys maintain their original single body-centered cubic(bcc)structure.As for the mechanical properties,compared with those without Ti addition,the strength and ductility of NbTaMoWTi,alloys increase by 93%and 215%,respectively.Furthermore,the NbTaMoWTi alloys exhibit outstanding thermal stability.After annealing at 1400 C,they still maintain the single bcc structure,and their mechanical properties are even slightly improved.However,annealing leads to a significant deterioration in the mechanical properties of high-Ti-content alloys(NbTaMoWTil and NbTaMoWTi2),owing to the formation of Ti-rich acicular phases.
基金National Natural Science Foundation of China(U24A2038)。
文摘The effects of channel segregation on the macro-and micro-scale chemical composition,microstructure,hardness,and tensile deformation behavior of Ti45Nb wires were investigated.The results show that wires with severe channel segregation exhibit a macroscopic chemical composition identical to those without segregation,and 3D X-ray imaging result also reveals no abnormalities.After annealing,both types of wires exhibit an equiaxed single-phase microstructure with comparable grain sizes,suggesting that channel segregation has negligible influence on the macroscopic composition and grain size.Metallographic examination reveals that channel segregation manifests as spot-like features in the transverse section and band-like structures in the longitudinal section.EDS analysis identifies these regions as Ti-enriched segregations,with a Ti content higher than that of the surrounding matrix by approximately 4.42wt%.Compared to segregation-free wires,those containing extensive channel segregation demonstrate a 15.5%increase in ultimate tensile strength and a 12.3%increase in yield strength,but suffer a reduction in elongation and reduction of area by 19.8%and 18.9%,respectively.Furthermore,the mechanical properties of wires with segregation show significant fluctuations.Fractographic analysis reveals a larger fracture surface area in segregated wires.Severe dislocation pile-ups occur at the interfaces of these segregated regions,initiating microcrack nucleation.This promotes rapid crack propagation of the Ti45Nb wire,leading to a significant decrease in plasticity and reduction of area.
基金National Natural Science Foundation of China(52172108)National Key R&D Program of China(2022YFB3707700)Strategic Priority Research Program of the Chinese Academy of Sciences(XDC0144005)。
文摘Silicon carbide fibers are considered ideal reinforcing materials for ceramic matrix composites due to their excellent mechanical properties and high-temperature performance.Different types of fibers necessitate individual investigation due to variations in their composition and fabrication processes.This study presents a comprehensive investigation into evolution of the mechanical properties,surface microstructure,and composition of Shicolon-Ⅱ fibers subjected to argon heat treatment at temperatures ranging from 1300℃to 1700℃.The Shicolon-Ⅱ fibers are composed of small-sized β-SiC grains,SiC_(x)O_(y) amorphous phase,and a minor amount of graphite microcrystals.Following treatment in an argon atmosphere at 1300℃,the fibers maintain a monofilament tensile strength of 3.620 GPa,corresponding to a retention of 98.32%.This strength diminishes to 2.875 GPa,equating to a retention of 78.08%,after treatment at 1500℃.The reduction in mechanical properties of the fibers can be ascribed to the decomposition of the amorphous phase and the growth of β-SiC grains.Furthermore,creep resistance is an essential factor influencing the long-term performance of composite materials.After treatment at temperatures above 1400℃,the high-temperature creep resistance of the fibers is significantly enhanced due to growth of β-SiC grains.This study offers valuable theoretical insights into high-temperature applications of second-generation fibers,contributing to an enhanced understanding of their performance under extreme conditions.
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.
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.
基金the support received from the National Natural Science Foundation of China(Grant No.12302460)the State Key Laboratory of Explosion Science and Safety Protection(Grant No.YBKT24-02)。
文摘The reactive materials filled structure(RMFS)is a structural penetrator that replaces high explosive(HE)with reactive materials,presenting a novel self-distributed initiation,multiple deflagrations behavior during penetrating multi-layered plates,and generating a multipeak overpressure behind the plates.Here analytical models of RMFS self-distributed energy release and equivalent deflagration are developed.The multipeak overpressure formation model based on the single deflagration overpressure expression was promoted.The impact tests of RMFS on multi-layered plates at 584 m/s,616 m/s,and819 m/s were performed to validate the analytical model.Further,the influence of a single overpressure peak and time intervals versus impact velocity is discussed.The analysis results indicate that the deflagration happened within 20.68 mm behind the plate,the initial impact velocity and plate thickness are the crucial factors that dominate the self-distributed multipeak overpressure effect.Three formation patterns of multipeak overpressure are proposed.
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financially supported by the National Nat-ural Science Foundation of China(No.52404337)the Chun-hui Plan Collaborative Research Project from Chinese Edu-cation Ministry(No.HZKY20220036)+1 种基金the Guangdong Ba-sic and Applied Basic Research Foundation,China(No.2022A1515110062)the Young Elite Scientists Spon-sorship Program by China Association for Science and Tech-nology(No.YESS20220231).
文摘SiO_(2)–CaO–Al_(2)O_(3)ternary inclusions are among the most common complex oxide inclusions in steel.Nevertheless,the chemical and physical properties of these composite inclusions,particularly with detailed composition changes,have not been sufficiently investigated.In this study,first-principles density functional theory calculations were used to determine the electronic,mechanical,and thermodynamic properties of two stable phases in the SiO_(2)–CaO–Al_(2)O_(3)ternary inclusion system:anorthite(CaAl_(2)Si_(2)O_(8))and gehlenite(Ca_(2)Al_(2)SiO_(7)).Based on the electronic density of states analysis and band structure calculations,oxygen atoms play important roles in the electron reactivity of both phases.Young’s modulus and Poisson’s ratios were calculated and compared with those of the SiO_(2)–CaO inclusions.The Young’s moduli of CaAl_(2)Si_(2)O_(8)(101.32 GPa)and Ca_(2)Al_(2)SiO_(7)(131.43 GPa)were close to the maximum and minimum Young’s moduli of the binary oxide inclusions,respectively.With increasing temperature,the Young’s moduli of CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)showed slight increasing and decreasing trends,respectively,whereas the Poisson’s ratio decreased.Furthermore,the thermodynamic properties,particularly temperature-related thermal expansion coefficients,were also deeply investigated.The thermal expansion coefficients of both CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)increased rapidly with increasing temperature in the low-temperature regime above 300K.As the temperature increased,the increasing trend slowed.When the temperature reached 2000 K,the thermal expansion coefficients of CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)respectively were 12×10^(−6)and 8.5×10^(−6)K^(−1).These findings enhance the understanding of the physical nature of ternary inclusions in steels and provide a scientific foundation for analyzing their effects on steel performance using a more comprehensive inclusion database,thereby contributing to inclusion engineering in the development of materials with superior mechanical integrity.
