The kinetic properties of Mg alloy melts are crucial for determining the forming quality of castings,as they directly affect crystal nucleation and dendritic growth.However,accurately assessing the kinetic properties ...The kinetic properties of Mg alloy melts are crucial for determining the forming quality of castings,as they directly affect crystal nucleation and dendritic growth.However,accurately assessing the kinetic properties of molten Mg alloys remains challenging due to the difficulties in experimentally character-izing the high-temperature melts.Herein,we propose that molecular dynamics(MD)simulations driven by deep learning based interatomic potentials(DPs),referred to as DPMD,are a promising strategy to tackle this challenge.We develop MgAl-DP,MgSi-DP,MgCa-DP,and MgZn-DP to assess the kinetic prop-erties of Mg-Al,Mg-Si,Mg-Ca,and Mg-Zn alloy melts.The reliability of our DPs is rigorously evaluated by comparing the DPMD results with those from ab initio MD(AIMD)simulations,as well as available ex-perimental results.Our theoretically evaluated viscosity of Mg-Al melts shows excellent agreement with experimental results over a wide temperature range.Additionally,we found that the solute elements Ca and Zn exhibit sluggish kinetics in the studied melts,which supporting the promising glass-forming abil-ity of the Mg-Zn-Ca alloy system.The computational efficiency of DPMD simulations is several orders of magnitude higher than that of AIMD simulations,while maintaining ab initio-level accuracy.This makes DPMD a highly feasible protocol for building a comprehensive and reliable database of kinetic properties of Mg alloy melts.展开更多
Shear banding in entangled polymer melts remains a fundamental yet unresolved phenomenon in nonlinear polymer rheology.Here,we perform molecular dynamics simulations of bidisperse entangled melts—comprising equal num...Shear banding in entangled polymer melts remains a fundamental yet unresolved phenomenon in nonlinear polymer rheology.Here,we perform molecular dynamics simulations of bidisperse entangled melts—comprising equal numbers of chains with lengths N=200 and N=400—to uncover the structural origins and dynamic evolution of shear banding.This bidisperse system amplifies spatial heterogeneities in the entanglement network and facilitates direct comparison with monodisperse melts of N=300,revealing quantitatively consistent steady-state shear stress versus shear rate responses.Notably,a pronounced stress plateau spanning over an order of magnitude in shear rate is observed,within which shear banding emerges reproducibly across independent simulations,as confirmed by systematic velocity profile and interface position analyses.Our findings challenge the prevailing notion that shear banding arises solely from dynamic flow instabilities.Instead,we establish a microstructure-driven framework,demonstrating that shear band nucleation is governed by pre-existing structural heterogeneities—specifically,localized weakening of the entanglement network at short-chain-enriched“soft spots”,indicative of a robust microstructural memory effect.During shear start-up,short chains preferentially disentangle and migrate along the shear direction;beyond a critical strain,long chains retract and redistribute away from the fast shear band center to minimize elastic energy.This chain-length-dependent migration dynamically enriches the shear band in short chains,stabilizing its structure and revealing a molecular mechanism that links entanglement heterogeneity to macroscopic flow localization.By bridging molecular-scale structural features with nonlinear rheological responses,this work offers a complementary perspective to classical tube and convective constraint release(CCR)models,highlighting the critical interplay between microstructural heterogeneity and chain migration in the onset and persistence of shear banding.展开更多
This review paper provides a comprehensive introduction to various numerical methods for the phase-field model used to simulate the phase separation dynamics of diblock copolymer melts.Diblock copolymer systems form c...This review paper provides a comprehensive introduction to various numerical methods for the phase-field model used to simulate the phase separation dynamics of diblock copolymer melts.Diblock copolymer systems form complex structures at the nanometer scale and play a significant role in various applications.The phase-field model,in particular,is essential for describing the formation and evolution of these structures and is widely used as a tool to effectively predict the movement of phase boundaries and the distribution of phases over time.In this paper,we discuss the principles and implementations of various numerical methodologies for this model and analyze the strengths,limitations,stability,accuracy,and computational efficiency of each method.Traditional approaches such as Fourier spectral methods,finite difference methods and alternating direction explicit methods are reviewed,as well as recent advancements such as the invariant energy quadratization method and the scalar auxiliary variable scheme are also presented.In addition,we introduce examples of the phase-field model,which are fingerprint image restoration and 3D printing.These examples demonstrate the extensive applicability of the reviewed methods and models.展开更多
The alloying process of Mg-La in NaCl-KCl-MgCl_(2)-LaCl_(3)(NKML)melts during electroreduction was elucidated using electrochemical techniques and deep potential molecular dynamics(DPMD)simulations.In the NKML system,...The alloying process of Mg-La in NaCl-KCl-MgCl_(2)-LaCl_(3)(NKML)melts during electroreduction was elucidated using electrochemical techniques and deep potential molecular dynamics(DPMD)simulations.In the NKML system,the Mg^(2+)/La^(3+)electrodeposition on the tungsten(W)electrode at 973 K was found to be a one-step process.The nucleation of metal ions on the electrode surface followed an instantaneous nucleation mode and was not influenced by the alloying process.The redox potential and underpotential deposition behavior of the metal ions in the NKML system were accurately predicted by the DPMD simulations,confirming the alloying process of the Mg-La.Additionally,scanning electron microscopy with energy dispersive spectroscopy(SEM-EDS)analysis results confirmed that the cathodic deposits consisted of a bright phase and a dark phase,corresponding to the Mg-La alloys and Mg,respectively.The distribution of electrolytic products suggests that the cathodic deposit initially favors the Mg phase,with the Mg-La alloy forming more easily when the Mg source in the melt is depleted.展开更多
Raman spectrum of molten cryolite was recorded. Based on the new understanding of the scattering coefficients, contents of various structural entities in acidic NaF-AlF3 melts at 942-1 024 ℃ in previous research were...Raman spectrum of molten cryolite was recorded. Based on the new understanding of the scattering coefficients, contents of various structural entities in acidic NaF-AlF3 melts at 942-1 024 ℃ in previous research were reanalyzed. The new quantitative analysis results show that when cryolite ratio(CR) is less than 2, AlF4- is the dominant anion in the melts, and its mole fraction is about 0.70 for melts with CR=1.5 and 0.50 for melts with CR=2. When CR is more than 2.5, the mole fraction of AlF6^3- is relatively large, which is around 0.45 for melts with CR=2.5. Ionic structure of Na3AlF6-Al2O3 melts was investigated by UV-Raman spectroscopy. Octahedral AlF6^3- and tetrahedral AlF4- are proved to exist with possible partial replacement of F- by O^2-. Al2O2F4^2- with a large scattering coefficient also exists in the melts in which alumina concentration is more than 4% (mass fraction). The increase of temperature causes blue-shift of the bands in the Raman spectra.展开更多
Mg-Li-Gd alloys were prepared by electrochemical codeposition from LiCl-KCl-MgCl 2 -Gd 2 O 3 melts on molybdenum electrode with constant current density at 823 and 973 K. The microstructure of the Mg-Li-Gd alloys was ...Mg-Li-Gd alloys were prepared by electrochemical codeposition from LiCl-KCl-MgCl 2 -Gd 2 O 3 melts on molybdenum electrode with constant current density at 823 and 973 K. The microstructure of the Mg-Li-Gd alloys was analyzed by X-ray diffraction (XRD), optical microscopy (OM) and scanning electron microscopy (SEM). The results show that magnesium and gadolinium deposit mainly in the first 30 min, and the alloy obtained contains 96.53% Mg, 0.27% Li and 3.20% Gd (mass fraction). Then, the reduction of lithium ions occurs quickly. The composition of alloy can be adjusted by controlling electrolysis time or Gd 2 O 3 concentration in LiCl-KCl melts. With the addition of Gd into Mg-Li alloys, the corrosion resistance of the alloys is enhanced. XRD results suggest that Mg 3 Gd and Mg 2 Gd can be formed in Mg-Li-Gd alloys. The distribution of Gd element in Mg-Li-Gd alloys indicates that Gd element mainly distributes at the grain boundaries of Mg-Li-Gd alloys.展开更多
The distributions of local structural units of calcium silicate melts were quantified by means of classical molecular dynamics simulation and a newly constructed structural thermodynamic model. The distribution of fiv...The distributions of local structural units of calcium silicate melts were quantified by means of classical molecular dynamics simulation and a newly constructed structural thermodynamic model. The distribution of five kinds of Si-O tetrahedra Qi from these two methods was compared with each other and also with the experimental Raman spectra, an excellent agreement was achieved. These not only displayed the panorama distribution of microstructural units in the whole composition range, but also proved that the thermodynamic model is suitable for the utilization as the subsequent application model of spectral experiments for the thermodynamic calculation. Meanwhile, the five refined regions mastered by different disproportionating reactions were obtained. Finally, the distributions of two kinds of connections between Qi were obtained, denoted as Qi-Ca-Qj and Qi-[Ob]-Qj, from the thermodynamic model, and a theoretical verification was given that the dominant connections for any composition are equivalent connections.展开更多
Soft magnetic alloys are extensively used in various power electronic devices due to their advantageous properties,including high saturation magnetic induction,low coercivity,and high permeability.In certain applicati...Soft magnetic alloys are extensively used in various power electronic devices due to their advantageous properties,including high saturation magnetic induction,low coercivity,and high permeability.In certain applications,complex-shaped components are increasingly required for performance enhancement.Additive manufacturing technique,particularly selective laser melting(SLM),has emerged as an effective method for fabricating such complex-shaped soft magnetic components.SLM,a laserbased additive manufacturing technique,employs high-power-density lasers to melt and fuse metal powders within a powder bed selectively.This approach enables rapid prototyping,precise geometrical control,and the integration of multi-material designs.This review highlights recent advancements in the application of SLM technique for the production of soft magnetic alloys,focusing on Fe-Si,Fe-Ni,Fe-Co,and amorphous alloy systems.Moreover,it explores the implementation of SLM in manufacturing processes and evaluates both the opportunities and challenges associated with SLM-based production of soft magnetic alloys.展开更多
A multi-physics approach was used to quantify the effect of process parameters (laser power, scanning speed, hatch spacing, and scanning strategy) on the thermal history and corresponding microstructure evolution of T...A multi-physics approach was used to quantify the effect of process parameters (laser power, scanning speed, hatch spacing, and scanning strategy) on the thermal history and corresponding microstructure evolution of Ti-25Nb (at%) alloy during the dual-track selective laser melting (SLM) process. Simulation results reveal that during the dual-track SLM process, increasing laser power results in greater thermal accumulation, leading to a molten pool of larger volume and coarser grains. Reducing scanning speed enhances remelting and promotes cellular growth at the top of molten pool, whereas faster scanning speed leads to rougher melt tracks and finer grains. Notably, hatch spacing significantly influences the molten pool dimensions and microstructures, and smaller hatch spacing promotes remelting. Furthermore, the orientations of grains in the second track during zigzag scanning differ markedly from those in the first track. More importantly, compared with those after the first track, both the temperature gradient and cooling rate at the boundaries of remelting molten pool are reduced after the second track scanning, resulting in slower interface velocity and significant change in solidification microstructure. This research provides a theoretical foundation for controlling non-equilibrium microstructure and offering novel insights into the optimization of SLM process parameters of titanium alloys.展开更多
To explore the formation mechanism of anisotropy in Ti-6Al-4V alloy fabricated by selective laser melting(SLM),the compressive mechanical properties,microhardness,microstructure,and crystallographic orientation of the...To explore the formation mechanism of anisotropy in Ti-6Al-4V alloy fabricated by selective laser melting(SLM),the compressive mechanical properties,microhardness,microstructure,and crystallographic orientation of the alloy across different planes were investigated.The anisotropy of SLM-fabricated Ti-6Al-4V alloys was analyzed,and the electron backscatter diffraction technique was used to investigate the influence of different grain types and orientations on the stress-strain distribution at various scales.Results reveal that in room-temperature compression tests at a strain rate of 10^(-3) s^(-1),both the compressive yield strength and microhardness vary along the deposition direction,indicating a certain degree of mechanical property anisotropy.The alloy exhibits a columnar microstructure;along the deposition direction,the grains appear equiaxed,and they have internal hexagonal close-packed(hcp)α/α'martensitic structure.α'phase has a preferential orientation approximately along the<0001>direction.Anisotropy arises from the high aspect ratio of columnar grains,along with the weak texture of the microstructure and low symmetry of the hcp crystal structure.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
Study of electrochemical behavior of chromium (molybdenum, tungsten) and silicon containing melts allowed defining conditions for synthesis of silicides of chromium, molybdenum and tungsten in the form of fine powde...Study of electrochemical behavior of chromium (molybdenum, tungsten) and silicon containing melts allowed defining conditions for synthesis of silicides of chromium, molybdenum and tungsten in the form of fine powders by electrolysis of halide-oxide melts. Sequence of stages of electrosynthesis of silicides of molybdenum and tungsten was found as follows: deposition of more electroposifve metal (molybdenum or tungsten), deposition of the second component (silicon) on the surface of metal deposited previously, and reaction diffusion of silicon into the deep of the metal-salt "pear" with the formation of silicide phases of different compositions up to the higher silicides. In contrast, during the electrodeposition of chromium silicides, one of the components (chromium) is deposited not in elemental form, but in oxide form, and the other (silicon) acts as a reducing agent for this oxide to form binary compounds. Duration of the synthesis first stage (deposition of refractory metal or of its oxide) depends on the refractory metal compound content in the system and on the cathode current density. Synthesis of silicides is possible due to retention of powders of molybdenum (tungsten) or chromium oxide at the cathode without scaling. Optimal values of concentrations ratio, current density, temperature, and duration of electrosynthesis were found. Phase composition of products were obtained, as well as their chemical and thermal stability, were studied.展开更多
A calcium zirconate crucible material with excellent performance was prepared by fixing the particle size proportion and exploring the addition of Y_(2)O_(3).The results show that Y^(3+)solid-dissolves into c-ZrO_(2)t...A calcium zirconate crucible material with excellent performance was prepared by fixing the particle size proportion and exploring the addition of Y_(2)O_(3).The results show that Y^(3+)solid-dissolves into c-ZrO_(2)to occupy the Zr^(4+)positions,leading to structural defects and promoting the sintering of calcium zirconate.Adding 0.5 wt.%Y_(2)O_(3)into calcium zirconate can enhance the modulus of rupture,reduce the thermal expansion coefficient,and improve the thermal shock resistance.Through high-temperature test,it is found that adding 0.5 wt.%Y_(2)O_(3)significantly improves the corrosion resistance of the sample.展开更多
Dimethylphenols serve as important intermediates in synthesizing pharmaceuticals and agrochemicals,yet traditional distillation struggles to separate their isomers due to minimal boiling point differences,and the deve...Dimethylphenols serve as important intermediates in synthesizing pharmaceuticals and agrochemicals,yet traditional distillation struggles to separate their isomers due to minimal boiling point differences,and the development of melt crystallization is hampered by lacking solid–liquid equilibrium (SLE) data for some isomers.Therefore,the SLE data of both binary and ternary mixtures of 2,3-dimethylphenol (2,3-DMP),3,5-dimethylphenol (3,5-DMP),and 3,4-dimethylphenol (3,4-DMP) were determined by using differential scanning calorimetry in this work.Additionally,crystallographic analysis was conducted to investigate the thermodynamic characteristics of these mixtures.The experimental results indicated that all the systems investigated in this research exhibited eutectic behavior.The experimentally obtained SLE data were well correlated with the Wilson and non-random two-liquid models.The excess thermodynamic functions were calculated to analyze the types and intensities of the molecular interactions occurring in the mixtures.Furthermore,this study developed a model for the correlation between the theoretical crystallization yield and the actual cooling yield and final yield in melt crystallization.This study has furnished reliable data essential for developing and optimizing the melt crystallization process of mixtures of 2,3-DMP,3,5-DMP,and 3,4-DMP.展开更多
Selective laser melting(SLM)is an advanced additive manufacturing technique that enables the fabrication of complex metal components with high density,precision,and design flexibility.A novel Sc-free Al-4.58Mg-1.17Mn-...Selective laser melting(SLM)is an advanced additive manufacturing technique that enables the fabrication of complex metal components with high density,precision,and design flexibility.A novel Sc-free Al-4.58Mg-1.17Mn-1.59Zr-1.45Ti alloy was successfully fabricated via SLM,achieving a relative density of~99.89%.The microstructure of the as-fabricated alloy was characterized by scanning electron microscopy and transmission electron microscopy,which revealed refined equiaxed grains,a high density of low-angle grain boundaries and dislocation structures,as well as Mg segregation along grain boundaries.Additionally,a variety of dispersed precipitates were identified,including Mg-containing oxides,L1_(2)-Al_(3)(Ti_(x),Zr_(1−x)),and Al_(3)Zr particles.Room-temperature tensile tests showed that the alloy exhibits an excellent combination of strength and ductility,with a yield strength of 453.2±12 MPa,an ultimate tensile strength of 515.1±8 MPa,and an elongation of 22.5%±0.3%.The high strength was attributed to the combined effects of grain boundary strengthening,solid solution strengthening,precipitation strengthening,and dislocation strengthening.The developed Sc-free Al-Mg-Mn-Zr-Ti alloy demonstrates significant potential as an economical high-strength lightweight material for SLM-based manufacturing applications.展开更多
The corrosion wear behavior of the selective laser melting(SLM)and forged TC4 alloys in 3.5 wt.%NaCl solution is studied.Results indicate that the current densities of the two TC4 alloys increase with the increase in ...The corrosion wear behavior of the selective laser melting(SLM)and forged TC4 alloys in 3.5 wt.%NaCl solution is studied.Results indicate that the current densities of the two TC4 alloys increase with the increase in applied potential,meaning that the corrosion resistance of the alloys decreases.And the main product of the passive film is TiO_(2).What’s more,corrosion wear behavior is more severe due to the presence of corrosion,resulting in greater mass losses and deeper wear scars.To explore the interaction between corrosion and wear for the two TC4 alloys,the change of the mass loss proportions for wear caused by corrosion and corrosion caused by wear with potential is analyzed.The mass loss of wear caused by corrosion cannot be ignored,and it affects SLM TC4 alloy with the unique acicularα′-phase significantly.展开更多
Selective laser melting(SLM),as an additive manufacturing technology,has garnered widespread attention for its capability to fabricate components with complex geometries and to tailor the microstructure and mechanical...Selective laser melting(SLM),as an additive manufacturing technology,has garnered widespread attention for its capability to fabricate components with complex geometries and to tailor the microstructure and mechanical properties under specific conditions.However,the intrinsic influence mechanism of microstructure formation under non-equilibrium solidification conditions in SLM processes has not been clearly revealed.In the present work,the influence of Al concentration and process parameters on the microstructure forming mechanism of Al_(x)CoCrFeNi HEAs prepared by SLM is investigated by molecular dynamics simulation method.The simulation results show that the difference in Al content significantly affects the microstructure formation of HEAs,including the growth rate and morphology of columnar crystals,stress distribution at grain boundaries,and defect structure.In addition,the results show that increasing the substrate temperature improves the solidification formability,reduces microstructural defects,and helps reduce residual stress in Al_(x)CoCrFeNi HEAs.By analyzing the influence of heat and solute flow in the molten pool on the growth of columnar crystals,it is found that spatial fluctuations in Al concentration during the non-equilibrium solidification process inhibit the high cooling rates induced by steep temperature gradients.These findings promote the understanding of the forming mechanism of microstructure in HEAs prepared by SLM and provide theoretical guidance for designing high-performance SLM-fabricated HEAs.展开更多
The electric arc furnace(EAF)offers advantages in energy savings,environmental protection,and high efficiency by using scrap as the primary charge and utilizing a high-temperature electric arc as the main heat source ...The electric arc furnace(EAF)offers advantages in energy savings,environmental protection,and high efficiency by using scrap as the primary charge and utilizing a high-temperature electric arc as the main heat source for steel smelting.The improvement of EAF smelting efficiency is primarily influenced by three key factors:the heat transfer efficiency of the electric arc,the intensity of molten pool stirring,and the melting rate of scrap.The arc heat transfer efficiency determines the energy input efficiency and the maximum smelting temperature of the EAF.Molten pool stirring intensity plays a crucial role in ensuring uniformity in temperature,composition,and flow within the furnace,preventing the formation of dead zones.The scrap melting rate is a decisive factor in EAF smelting efficiency,largely governed by the coupling of heat and mass transfer.Thus,understanding not only the rapid melting mechanism of scrap but also the impact of arc heat transfer and molten pool stirring is essential to optimizing the smelting process.Advancing research in these areas is critical for shortening the EAF smelting cycle,reducing energy consumption,lowering costs,and improving resource utilization.Therefore,recent achievements and development trends in fundamental research on enhancing EAF smelting efficiency were summarized.展开更多
Melt electrowriting(MEW) enables the precise deposition of polymeric fibers at micro-/nanoscale, allowing for the fabrication of 3D biomimetic scaffolds. By incorporating stimuli-responsive polymers and/or functional ...Melt electrowriting(MEW) enables the precise deposition of polymeric fibers at micro-/nanoscale, allowing for the fabrication of 3D biomimetic scaffolds. By incorporating stimuli-responsive polymers and/or functional fillers, MEW-based 4D printing creates scaffolds capable of undergoing controlled, reversible shape transformations in response to external stimuli over time. These dynamic 4D scaffolds can be tailored for minimally invasive delivery, remote actuation, and real-time responsiveness to physiological environments, making them highly relevant for biomedical applications. This review systematically elucidates the principles of MEW-based 4D printing, including material considerations, actuation methods, and structure design strategies, along with shape programming and morphing mechanisms. The versatility of MEW for rational fabrication of biomimetic scaffolds is firstly introduced. Subsequently, the critical elements underpinning MEW-based 4D printing process are overviewed, including an analysis of stimuli-responsive materials compatible with MEW, an evaluation of applicable external stimuli, and a discussion on the advancements in design strategies for 4D scaffolds. Recent progress of MEW 4D scaffolds for applications in tissue engineering, biomedical implants, and drug delivery systems are highlighted. Finally, key challenges and perspectives toward material innovation, fabrication optimization, and actuation control are discussed. This review aims to provide valuable insights for design and creation of multifunctional biomimetic dynamic scaffolds by MEW-based 4D printing.展开更多
Surface water plays an essential role in the ecohydrological cycle,especially in water-scarce regions.Changes in surface water restrict social,economic,and agricultural development.However,the patterns and underlying ...Surface water plays an essential role in the ecohydrological cycle,especially in water-scarce regions.Changes in surface water restrict social,economic,and agricultural development.However,the patterns and underlying causes of surface water changes over varying frequencies in global arid regions remain unclear.Thus,this study investigated the changes in surface water and the underlying causes using the trend analysis and Spearman correlation coefficient on the basis of multi-source remote sensing and climate datasets across global arid regions during 2000–2020.The surface water was divided into temporary surface water(TSW),seasonal surface water(SSW),and permanent surface water(PSW)by calculating the surface water inundation frequency.Considering that surface water may be influenced by precipitation in the upper basins,we analyzed the response of surface water area to climatic factors at the basin scale.The area of all surface water(ASW)increased dramatically in global arid regions from 2000 to 2020,increasing from 61.88×104 to 67.40×104 km^(2);however,this increase was accompanied by a decrease in surface water inundation frequency.TSW increased by 55.46%relative to its area in 2000,with a net change rate of 3284.00 km^(2)/a.Changes in surface water were predominantly observed in the Kyzylkum Desert in Central Asia,the Thar Desert in southwestern Asia,and the deserts in Oceania.Precipitation had a significant effect on SSW and TSW at the basin scale.The correlation between precipitation and SSW area can reach 0.808 in the Indus River Basin of the Thar Desert(P<0.01).The findings provide a more comprehensive understanding of surface water variability in global arid regions,carrying significant practical implications for the scientific management of surface water at different frequencies.展开更多
基金Financial support from the National Natural Science Founda-tion of China(Nos.52222409 and52074132)the National Key Research and Development Program(No.2022YFE0122000)+1 种基金Partial financial support comes from the Science and Technology Development Program of Jilin Province(No.20210301025GX)the Fundamental Research Funds for the Central Universities,JLU.
文摘The kinetic properties of Mg alloy melts are crucial for determining the forming quality of castings,as they directly affect crystal nucleation and dendritic growth.However,accurately assessing the kinetic properties of molten Mg alloys remains challenging due to the difficulties in experimentally character-izing the high-temperature melts.Herein,we propose that molecular dynamics(MD)simulations driven by deep learning based interatomic potentials(DPs),referred to as DPMD,are a promising strategy to tackle this challenge.We develop MgAl-DP,MgSi-DP,MgCa-DP,and MgZn-DP to assess the kinetic prop-erties of Mg-Al,Mg-Si,Mg-Ca,and Mg-Zn alloy melts.The reliability of our DPs is rigorously evaluated by comparing the DPMD results with those from ab initio MD(AIMD)simulations,as well as available ex-perimental results.Our theoretically evaluated viscosity of Mg-Al melts shows excellent agreement with experimental results over a wide temperature range.Additionally,we found that the solute elements Ca and Zn exhibit sluggish kinetics in the studied melts,which supporting the promising glass-forming abil-ity of the Mg-Zn-Ca alloy system.The computational efficiency of DPMD simulations is several orders of magnitude higher than that of AIMD simulations,while maintaining ab initio-level accuracy.This makes DPMD a highly feasible protocol for building a comprehensive and reliable database of kinetic properties of Mg alloy melts.
基金financially supported by the National Natural Science Foundation of China(Nos.22341304,22341303 and 22103079)National Key R&D Program of China(Nos.2020YFA0713601 and 2023YFA1008800)+1 种基金Strategic Priority Research Program of the Chinese Academy of Sciences(XDC0180303)Fundamental Enhancement Program(No.2024-JCJQ-JJ-0247)。
文摘Shear banding in entangled polymer melts remains a fundamental yet unresolved phenomenon in nonlinear polymer rheology.Here,we perform molecular dynamics simulations of bidisperse entangled melts—comprising equal numbers of chains with lengths N=200 and N=400—to uncover the structural origins and dynamic evolution of shear banding.This bidisperse system amplifies spatial heterogeneities in the entanglement network and facilitates direct comparison with monodisperse melts of N=300,revealing quantitatively consistent steady-state shear stress versus shear rate responses.Notably,a pronounced stress plateau spanning over an order of magnitude in shear rate is observed,within which shear banding emerges reproducibly across independent simulations,as confirmed by systematic velocity profile and interface position analyses.Our findings challenge the prevailing notion that shear banding arises solely from dynamic flow instabilities.Instead,we establish a microstructure-driven framework,demonstrating that shear band nucleation is governed by pre-existing structural heterogeneities—specifically,localized weakening of the entanglement network at short-chain-enriched“soft spots”,indicative of a robust microstructural memory effect.During shear start-up,short chains preferentially disentangle and migrate along the shear direction;beyond a critical strain,long chains retract and redistribute away from the fast shear band center to minimize elastic energy.This chain-length-dependent migration dynamically enriches the shear band in short chains,stabilizing its structure and revealing a molecular mechanism that links entanglement heterogeneity to macroscopic flow localization.By bridging molecular-scale structural features with nonlinear rheological responses,this work offers a complementary perspective to classical tube and convective constraint release(CCR)models,highlighting the critical interplay between microstructural heterogeneity and chain migration in the onset and persistence of shear banding.
文摘This review paper provides a comprehensive introduction to various numerical methods for the phase-field model used to simulate the phase separation dynamics of diblock copolymer melts.Diblock copolymer systems form complex structures at the nanometer scale and play a significant role in various applications.The phase-field model,in particular,is essential for describing the formation and evolution of these structures and is widely used as a tool to effectively predict the movement of phase boundaries and the distribution of phases over time.In this paper,we discuss the principles and implementations of various numerical methodologies for this model and analyze the strengths,limitations,stability,accuracy,and computational efficiency of each method.Traditional approaches such as Fourier spectral methods,finite difference methods and alternating direction explicit methods are reviewed,as well as recent advancements such as the invariant energy quadratization method and the scalar auxiliary variable scheme are also presented.In addition,we introduce examples of the phase-field model,which are fingerprint image restoration and 3D printing.These examples demonstrate the extensive applicability of the reviewed methods and models.
基金support from the National Natural Science Foundation of China(No.U20A20147).
文摘The alloying process of Mg-La in NaCl-KCl-MgCl_(2)-LaCl_(3)(NKML)melts during electroreduction was elucidated using electrochemical techniques and deep potential molecular dynamics(DPMD)simulations.In the NKML system,the Mg^(2+)/La^(3+)electrodeposition on the tungsten(W)electrode at 973 K was found to be a one-step process.The nucleation of metal ions on the electrode surface followed an instantaneous nucleation mode and was not influenced by the alloying process.The redox potential and underpotential deposition behavior of the metal ions in the NKML system were accurately predicted by the DPMD simulations,confirming the alloying process of the Mg-La.Additionally,scanning electron microscopy with energy dispersive spectroscopy(SEM-EDS)analysis results confirmed that the cathodic deposits consisted of a bright phase and a dark phase,corresponding to the Mg-La alloys and Mg,respectively.The distribution of electrolytic products suggests that the cathodic deposit initially favors the Mg phase,with the Mg-La alloy forming more easily when the Mg source in the melt is depleted.
基金Project (51004034) supported by the National Natural Science, ChinaProject(N090302009) supported by the Fundamental Research Funds for the Central Universities, China
文摘Raman spectrum of molten cryolite was recorded. Based on the new understanding of the scattering coefficients, contents of various structural entities in acidic NaF-AlF3 melts at 942-1 024 ℃ in previous research were reanalyzed. The new quantitative analysis results show that when cryolite ratio(CR) is less than 2, AlF4- is the dominant anion in the melts, and its mole fraction is about 0.70 for melts with CR=1.5 and 0.50 for melts with CR=2. When CR is more than 2.5, the mole fraction of AlF6^3- is relatively large, which is around 0.45 for melts with CR=2.5. Ionic structure of Na3AlF6-Al2O3 melts was investigated by UV-Raman spectroscopy. Octahedral AlF6^3- and tetrahedral AlF4- are proved to exist with possible partial replacement of F- by O^2-. Al2O2F4^2- with a large scattering coefficient also exists in the melts in which alumina concentration is more than 4% (mass fraction). The increase of temperature causes blue-shift of the bands in the Raman spectra.
基金Project(2009AA050702)supported by the National High-tech Research and Development Program of ChinaProject(GC06A212)supported by the Scientific Technology Project of Heilongjiang Province,China+2 种基金Project(50871033)supported by the National Natural Science Foundation of ChinaProject(208181)supported by the Key Project of Ministry of Education,ChinaProject(HEUCF101002)supported by the Fundamental Research Funds for the Central Universities,China
文摘Mg-Li-Gd alloys were prepared by electrochemical codeposition from LiCl-KCl-MgCl 2 -Gd 2 O 3 melts on molybdenum electrode with constant current density at 823 and 973 K. The microstructure of the Mg-Li-Gd alloys was analyzed by X-ray diffraction (XRD), optical microscopy (OM) and scanning electron microscopy (SEM). The results show that magnesium and gadolinium deposit mainly in the first 30 min, and the alloy obtained contains 96.53% Mg, 0.27% Li and 3.20% Gd (mass fraction). Then, the reduction of lithium ions occurs quickly. The composition of alloy can be adjusted by controlling electrolysis time or Gd 2 O 3 concentration in LiCl-KCl melts. With the addition of Gd into Mg-Li alloys, the corrosion resistance of the alloys is enhanced. XRD results suggest that Mg 3 Gd and Mg 2 Gd can be formed in Mg-Li-Gd alloys. The distribution of Gd element in Mg-Li-Gd alloys indicates that Gd element mainly distributes at the grain boundaries of Mg-Li-Gd alloys.
基金Project(2012CB722805)supported by the National Basic Research Program of ChinaProjects(50504010,50974083,51174131,51374141)supported by the National Natural Science Foundation of China+1 种基金Project(50774112)supported by the Joint Fund of NSFC and Baosteel,ChinaProject(07QA4021)supported by the Shanghai"Phosphor"Science Foundation,China
文摘The distributions of local structural units of calcium silicate melts were quantified by means of classical molecular dynamics simulation and a newly constructed structural thermodynamic model. The distribution of five kinds of Si-O tetrahedra Qi from these two methods was compared with each other and also with the experimental Raman spectra, an excellent agreement was achieved. These not only displayed the panorama distribution of microstructural units in the whole composition range, but also proved that the thermodynamic model is suitable for the utilization as the subsequent application model of spectral experiments for the thermodynamic calculation. Meanwhile, the five refined regions mastered by different disproportionating reactions were obtained. Finally, the distributions of two kinds of connections between Qi were obtained, denoted as Qi-Ca-Qj and Qi-[Ob]-Qj, from the thermodynamic model, and a theoretical verification was given that the dominant connections for any composition are equivalent connections.
基金National Natural Science Foundation of China(52171191,52371198)Project of Constructing National Independent Innovation Demonstration Zones(XM2024XTGXQ05)。
文摘Soft magnetic alloys are extensively used in various power electronic devices due to their advantageous properties,including high saturation magnetic induction,low coercivity,and high permeability.In certain applications,complex-shaped components are increasingly required for performance enhancement.Additive manufacturing technique,particularly selective laser melting(SLM),has emerged as an effective method for fabricating such complex-shaped soft magnetic components.SLM,a laserbased additive manufacturing technique,employs high-power-density lasers to melt and fuse metal powders within a powder bed selectively.This approach enables rapid prototyping,precise geometrical control,and the integration of multi-material designs.This review highlights recent advancements in the application of SLM technique for the production of soft magnetic alloys,focusing on Fe-Si,Fe-Ni,Fe-Co,and amorphous alloy systems.Moreover,it explores the implementation of SLM in manufacturing processes and evaluates both the opportunities and challenges associated with SLM-based production of soft magnetic alloys.
基金Guangdong Basic and Applied Basic Research Foundation (2024A1515011873)Shenzhen Basic Research Project (JCYJ20241202123504007)Shenzhen Science and Technology Innovation Commission (KJZD20240903101400001, KJZD20240903102006009)。
文摘A multi-physics approach was used to quantify the effect of process parameters (laser power, scanning speed, hatch spacing, and scanning strategy) on the thermal history and corresponding microstructure evolution of Ti-25Nb (at%) alloy during the dual-track selective laser melting (SLM) process. Simulation results reveal that during the dual-track SLM process, increasing laser power results in greater thermal accumulation, leading to a molten pool of larger volume and coarser grains. Reducing scanning speed enhances remelting and promotes cellular growth at the top of molten pool, whereas faster scanning speed leads to rougher melt tracks and finer grains. Notably, hatch spacing significantly influences the molten pool dimensions and microstructures, and smaller hatch spacing promotes remelting. Furthermore, the orientations of grains in the second track during zigzag scanning differ markedly from those in the first track. More importantly, compared with those after the first track, both the temperature gradient and cooling rate at the boundaries of remelting molten pool are reduced after the second track scanning, resulting in slower interface velocity and significant change in solidification microstructure. This research provides a theoretical foundation for controlling non-equilibrium microstructure and offering novel insights into the optimization of SLM process parameters of titanium alloys.
基金National Natural Science Foundation of China(51504138,51674118,52271177)Hunan Provincial Natural Science Foundation of China(2023JJ50181)Supported by State Key Laboratory of Materials Processing and Die&Mould Technology,Huazhong University of Science and Technology(P2024-022)。
文摘To explore the formation mechanism of anisotropy in Ti-6Al-4V alloy fabricated by selective laser melting(SLM),the compressive mechanical properties,microhardness,microstructure,and crystallographic orientation of the alloy across different planes were investigated.The anisotropy of SLM-fabricated Ti-6Al-4V alloys was analyzed,and the electron backscatter diffraction technique was used to investigate the influence of different grain types and orientations on the stress-strain distribution at various scales.Results reveal that in room-temperature compression tests at a strain rate of 10^(-3) s^(-1),both the compressive yield strength and microhardness vary along the deposition direction,indicating a certain degree of mechanical property anisotropy.The alloy exhibits a columnar microstructure;along the deposition direction,the grains appear equiaxed,and they have internal hexagonal close-packed(hcp)α/α'martensitic structure.α'phase has a preferential orientation approximately along the<0001>direction.Anisotropy arises from the high aspect ratio of columnar grains,along with the weak texture of the microstructure and low symmetry of the hcp crystal structure.
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Study of electrochemical behavior of chromium (molybdenum, tungsten) and silicon containing melts allowed defining conditions for synthesis of silicides of chromium, molybdenum and tungsten in the form of fine powders by electrolysis of halide-oxide melts. Sequence of stages of electrosynthesis of silicides of molybdenum and tungsten was found as follows: deposition of more electroposifve metal (molybdenum or tungsten), deposition of the second component (silicon) on the surface of metal deposited previously, and reaction diffusion of silicon into the deep of the metal-salt "pear" with the formation of silicide phases of different compositions up to the higher silicides. In contrast, during the electrodeposition of chromium silicides, one of the components (chromium) is deposited not in elemental form, but in oxide form, and the other (silicon) acts as a reducing agent for this oxide to form binary compounds. Duration of the synthesis first stage (deposition of refractory metal or of its oxide) depends on the refractory metal compound content in the system and on the cathode current density. Synthesis of silicides is possible due to retention of powders of molybdenum (tungsten) or chromium oxide at the cathode without scaling. Optimal values of concentrations ratio, current density, temperature, and duration of electrosynthesis were found. Phase composition of products were obtained, as well as their chemical and thermal stability, were studied.
基金provided by the National Natural Science Foundation of China(NSFC)through the Joint Fund Project(No.U24A202815)the Youth Science Fund Project(No.52302031).
文摘A calcium zirconate crucible material with excellent performance was prepared by fixing the particle size proportion and exploring the addition of Y_(2)O_(3).The results show that Y^(3+)solid-dissolves into c-ZrO_(2)to occupy the Zr^(4+)positions,leading to structural defects and promoting the sintering of calcium zirconate.Adding 0.5 wt.%Y_(2)O_(3)into calcium zirconate can enhance the modulus of rupture,reduce the thermal expansion coefficient,and improve the thermal shock resistance.Through high-temperature test,it is found that adding 0.5 wt.%Y_(2)O_(3)significantly improves the corrosion resistance of the sample.
基金funded by the National Natural Science Foundation of China(22308358,22208346,22421003)IPE Project for Frontier Basic Research(QYJC-2023-05)CAS Project for Young Scientists in Basic Research(YSBR-038).
文摘Dimethylphenols serve as important intermediates in synthesizing pharmaceuticals and agrochemicals,yet traditional distillation struggles to separate their isomers due to minimal boiling point differences,and the development of melt crystallization is hampered by lacking solid–liquid equilibrium (SLE) data for some isomers.Therefore,the SLE data of both binary and ternary mixtures of 2,3-dimethylphenol (2,3-DMP),3,5-dimethylphenol (3,5-DMP),and 3,4-dimethylphenol (3,4-DMP) were determined by using differential scanning calorimetry in this work.Additionally,crystallographic analysis was conducted to investigate the thermodynamic characteristics of these mixtures.The experimental results indicated that all the systems investigated in this research exhibited eutectic behavior.The experimentally obtained SLE data were well correlated with the Wilson and non-random two-liquid models.The excess thermodynamic functions were calculated to analyze the types and intensities of the molecular interactions occurring in the mixtures.Furthermore,this study developed a model for the correlation between the theoretical crystallization yield and the actual cooling yield and final yield in melt crystallization.This study has furnished reliable data essential for developing and optimizing the melt crystallization process of mixtures of 2,3-DMP,3,5-DMP,and 3,4-DMP.
基金supported by the Jilin Scientific and Technological Development Program(No.20240302108GX)the National Natural Science Foundation of China(Nos.51974032,52174355,51874043,and 51604034).
文摘Selective laser melting(SLM)is an advanced additive manufacturing technique that enables the fabrication of complex metal components with high density,precision,and design flexibility.A novel Sc-free Al-4.58Mg-1.17Mn-1.59Zr-1.45Ti alloy was successfully fabricated via SLM,achieving a relative density of~99.89%.The microstructure of the as-fabricated alloy was characterized by scanning electron microscopy and transmission electron microscopy,which revealed refined equiaxed grains,a high density of low-angle grain boundaries and dislocation structures,as well as Mg segregation along grain boundaries.Additionally,a variety of dispersed precipitates were identified,including Mg-containing oxides,L1_(2)-Al_(3)(Ti_(x),Zr_(1−x)),and Al_(3)Zr particles.Room-temperature tensile tests showed that the alloy exhibits an excellent combination of strength and ductility,with a yield strength of 453.2±12 MPa,an ultimate tensile strength of 515.1±8 MPa,and an elongation of 22.5%±0.3%.The high strength was attributed to the combined effects of grain boundary strengthening,solid solution strengthening,precipitation strengthening,and dislocation strengthening.The developed Sc-free Al-Mg-Mn-Zr-Ti alloy demonstrates significant potential as an economical high-strength lightweight material for SLM-based manufacturing applications.
基金supported by the National Natural Science Foundation of China(No.52001142)Young Elite Scientists Sponsorship Program by CAST(No.2022QNRC001).
文摘The corrosion wear behavior of the selective laser melting(SLM)and forged TC4 alloys in 3.5 wt.%NaCl solution is studied.Results indicate that the current densities of the two TC4 alloys increase with the increase in applied potential,meaning that the corrosion resistance of the alloys decreases.And the main product of the passive film is TiO_(2).What’s more,corrosion wear behavior is more severe due to the presence of corrosion,resulting in greater mass losses and deeper wear scars.To explore the interaction between corrosion and wear for the two TC4 alloys,the change of the mass loss proportions for wear caused by corrosion and corrosion caused by wear with potential is analyzed.The mass loss of wear caused by corrosion cannot be ignored,and it affects SLM TC4 alloy with the unique acicularα′-phase significantly.
基金supported by the National Natural Science Foundation of China(Grant No.12102133).
文摘Selective laser melting(SLM),as an additive manufacturing technology,has garnered widespread attention for its capability to fabricate components with complex geometries and to tailor the microstructure and mechanical properties under specific conditions.However,the intrinsic influence mechanism of microstructure formation under non-equilibrium solidification conditions in SLM processes has not been clearly revealed.In the present work,the influence of Al concentration and process parameters on the microstructure forming mechanism of Al_(x)CoCrFeNi HEAs prepared by SLM is investigated by molecular dynamics simulation method.The simulation results show that the difference in Al content significantly affects the microstructure formation of HEAs,including the growth rate and morphology of columnar crystals,stress distribution at grain boundaries,and defect structure.In addition,the results show that increasing the substrate temperature improves the solidification formability,reduces microstructural defects,and helps reduce residual stress in Al_(x)CoCrFeNi HEAs.By analyzing the influence of heat and solute flow in the molten pool on the growth of columnar crystals,it is found that spatial fluctuations in Al concentration during the non-equilibrium solidification process inhibit the high cooling rates induced by steep temperature gradients.These findings promote the understanding of the forming mechanism of microstructure in HEAs prepared by SLM and provide theoretical guidance for designing high-performance SLM-fabricated HEAs.
基金supported by National Key R&D Program of China(Grant No.2022YFC3901403)China Baowu Low Carbon Metallurgy Innovation Foundation(Grant No.BWLCF202211)Program of Introducing Talents of Discipline to Universities(Grant No.B21001).
文摘The electric arc furnace(EAF)offers advantages in energy savings,environmental protection,and high efficiency by using scrap as the primary charge and utilizing a high-temperature electric arc as the main heat source for steel smelting.The improvement of EAF smelting efficiency is primarily influenced by three key factors:the heat transfer efficiency of the electric arc,the intensity of molten pool stirring,and the melting rate of scrap.The arc heat transfer efficiency determines the energy input efficiency and the maximum smelting temperature of the EAF.Molten pool stirring intensity plays a crucial role in ensuring uniformity in temperature,composition,and flow within the furnace,preventing the formation of dead zones.The scrap melting rate is a decisive factor in EAF smelting efficiency,largely governed by the coupling of heat and mass transfer.Thus,understanding not only the rapid melting mechanism of scrap but also the impact of arc heat transfer and molten pool stirring is essential to optimizing the smelting process.Advancing research in these areas is critical for shortening the EAF smelting cycle,reducing energy consumption,lowering costs,and improving resource utilization.Therefore,recent achievements and development trends in fundamental research on enhancing EAF smelting efficiency were summarized.
基金financially supported by the National Natural Science Foundation of China (Grant No. 1230242212572342)+2 种基金Marie Sklodowska-Curie grant agreement ENSIGN (101086226)Nano Ram (101120146)L4DNANO (101086227)
文摘Melt electrowriting(MEW) enables the precise deposition of polymeric fibers at micro-/nanoscale, allowing for the fabrication of 3D biomimetic scaffolds. By incorporating stimuli-responsive polymers and/or functional fillers, MEW-based 4D printing creates scaffolds capable of undergoing controlled, reversible shape transformations in response to external stimuli over time. These dynamic 4D scaffolds can be tailored for minimally invasive delivery, remote actuation, and real-time responsiveness to physiological environments, making them highly relevant for biomedical applications. This review systematically elucidates the principles of MEW-based 4D printing, including material considerations, actuation methods, and structure design strategies, along with shape programming and morphing mechanisms. The versatility of MEW for rational fabrication of biomimetic scaffolds is firstly introduced. Subsequently, the critical elements underpinning MEW-based 4D printing process are overviewed, including an analysis of stimuli-responsive materials compatible with MEW, an evaluation of applicable external stimuli, and a discussion on the advancements in design strategies for 4D scaffolds. Recent progress of MEW 4D scaffolds for applications in tissue engineering, biomedical implants, and drug delivery systems are highlighted. Finally, key challenges and perspectives toward material innovation, fabrication optimization, and actuation control are discussed. This review aims to provide valuable insights for design and creation of multifunctional biomimetic dynamic scaffolds by MEW-based 4D printing.
基金supported by the National Key Research and Development Program of China(2023YFC3208701)the Fundamental Research Funds for the Central Universities(B210201035).
文摘Surface water plays an essential role in the ecohydrological cycle,especially in water-scarce regions.Changes in surface water restrict social,economic,and agricultural development.However,the patterns and underlying causes of surface water changes over varying frequencies in global arid regions remain unclear.Thus,this study investigated the changes in surface water and the underlying causes using the trend analysis and Spearman correlation coefficient on the basis of multi-source remote sensing and climate datasets across global arid regions during 2000–2020.The surface water was divided into temporary surface water(TSW),seasonal surface water(SSW),and permanent surface water(PSW)by calculating the surface water inundation frequency.Considering that surface water may be influenced by precipitation in the upper basins,we analyzed the response of surface water area to climatic factors at the basin scale.The area of all surface water(ASW)increased dramatically in global arid regions from 2000 to 2020,increasing from 61.88×104 to 67.40×104 km^(2);however,this increase was accompanied by a decrease in surface water inundation frequency.TSW increased by 55.46%relative to its area in 2000,with a net change rate of 3284.00 km^(2)/a.Changes in surface water were predominantly observed in the Kyzylkum Desert in Central Asia,the Thar Desert in southwestern Asia,and the deserts in Oceania.Precipitation had a significant effect on SSW and TSW at the basin scale.The correlation between precipitation and SSW area can reach 0.808 in the Indus River Basin of the Thar Desert(P<0.01).The findings provide a more comprehensive understanding of surface water variability in global arid regions,carrying significant practical implications for the scientific management of surface water at different frequencies.