The high-alloyed wrought superalloy GH4975 tends to form coarse MC carbides and eutectic(γ+γ′)phases,which adversely affect the cogging and homogenization process.To provide theoretical guidance for control of MC c...The high-alloyed wrought superalloy GH4975 tends to form coarse MC carbides and eutectic(γ+γ′)phases,which adversely affect the cogging and homogenization process.To provide theoretical guidance for control of MC carbides and eutectic(γ+γ′)formation,differential thermal analysis(DTA)was utilized to investigate the effect of cooing rate(10-90℃·min^(-1))on solidification behavior and micro-segregation of GH4975 alloy.According to the thermodynamic calculation and distribution characteristics of precipitates,the MC carbides can act as nucleation sites forγdendrites,but the nucleation ofγdendrites becomes less dependent on the MC carbide primers at higher cooling rates.As theγdendrites grow,the elements including Ti and Nb gradually accumulate in the residual liquid and leads to the formation of more MC carbides near the interdendritic region.Finally,the solidification is terminated with the formation of eutectic(γ+γ′).With an increase in cooling rate,the liquidus temperature rises,but the solidus temperature decreases,and thus the solidification range is obviously enlarged.The dendritic structure is significantly refined by the increase of cooling rate.The secondary dendrite arm spacing,λ_(2),as a function of cooling rate,T,can be expressed asλ_(2)=216.78T^(-0.42).Moreover,the increasing cooling rate weakens the back diffusion of Al,Ti,and Nb,increases the undercooling,and limits the growth of precipitates.Consequently,the sizes of MC carbides,eutectic(γ+γ′),and primaryγ′significantly decrease,but the area fraction of eutectic(γ+γ′)linerly increases as the cooling rate rises.Thus moderate cooling rate(such as 30℃·min^(-1))should be selected during the solidification process of GH4975 alloy.展开更多
Based on the microscopic phase-field model, ordered domain interfaces formed between D022 （Ni3V） phases along [001] direction in Ni75AlxV25-x alloys were simulated, and the effects of atomic structure on the migrati...Based on the microscopic phase-field model, ordered domain interfaces formed between D022 （Ni3V） phases along [001] direction in Ni75AlxV25-x alloys were simulated, and the effects of atomic structure on the migration characteristic and solute segregation of interfaces were studied. It is found that the migration ability is related to the atomic structure of interfaces, and three kinds of interfaces can migrate except the interface （001）//（002） which has the characteristic of L12 （Ni3Al） structure. V atoms jump to the nearest neighbor site and substitute for Ni, and vice versa. Because of the site selectivity behaviors of jumping atoms, the number of jumping atoms during the migration is the least and the jumping distance of atoms is the shortest among all possible modes, and the atomic structures of interfaces are unchanged before and after the migration. The preferences and degree of segregation or depletion of alloy elements are also related to the atomic structure of interface.展开更多
Asymmetric tilt boundaries on conventional twin boundaries(TBs)are significant for understanding the role of twins on coordinating plastic deformation in many metallic alloys.However,the formation modes of many asymme...Asymmetric tilt boundaries on conventional twin boundaries(TBs)are significant for understanding the role of twins on coordinating plastic deformation in many metallic alloys.However,the formation modes of many asymmetric tilt boundaries are hard to be accounted for based on traditional theoretical models,and the corresponding solute segregation is complex.Herein,atomic structures of a specific asymmetric boundary on{1012}TBs were reveled using aberration-corrected high-angle annular dark-field scanning transmission electron microscopy(HAADF-STEM),molecular dynamics(MD)and density functional theory(DFT)simulations.Reaction between<a60>M dislocations and the{1012}TB can generate a~61°/25°asymmetric tilt boundary.The segregation of Gd and Zn atoms is closely related to the aggregateddislocations and the interfacial interstices of the asymmetric tilt boundary,which is energetically favorable in reducing the total system energy.展开更多
Solute atoms and precipitates significantly influence the mechanical properties of Mg alloys.Previous studies have mainly focused on the segregation behaviors of Mg alloys after annealing.In this study,we investigated...Solute atoms and precipitates significantly influence the mechanical properties of Mg alloys.Previous studies have mainly focused on the segregation behaviors of Mg alloys after annealing.In this study,we investigated the segregation behaviors of an Mg-RE alloy under deformation.We found that the enrichment of solute atoms occurred in{101^(-)1}compressive twin boundaries under compression at 298 K without any annealing in an Mg-RE alloy by scanning transmission electron microscopy and energy-dispersive X-ray analysis.The segregated solutes and precipitates impeded the twin growth,partially contributing to the formation of small-sized{101^(-)1}compressive twins.This research indicates the twin boundaries can be strengthened by segregated solutes and precipitates formed under deformation at room temperature.展开更多
This study aims to clarify the mechanisms for the grain boundary(GB)segregation through investigating the absorption of excess solute atoms at GBs in Al−Cu alloys by using the hybrid molecular dynamics/Monte Carlo sim...This study aims to clarify the mechanisms for the grain boundary(GB)segregation through investigating the absorption of excess solute atoms at GBs in Al−Cu alloys by using the hybrid molecular dynamics/Monte Carlo simulations.Two segregation mechanisms,substitutional and interstitial mechanisms,are observed.The intergranular defects,including dislocations,steps and vacancies,and the intervals in structural units are conductive to the prevalence of interstitial mechanism.And substitutional mechanism is favored by the highly ordered twin GBs.Furthermore,the two mechanisms affect the GB structure differently.It is quantified that interstitial mechanism is less destructive to GB structure than substitutional one,and often leads to a segregation level being up to about 6 times higher than the latter.These findings contribute to atomic scale insights into the microscopic mechanisms about how solute atoms are absorbed by GB structures,and clarify the correlation among intergranular structures,segregation mechanisms and kinetics.展开更多
First-principles theory calculations were used to investigate the segregation behavior of P and Mg as well as the interactions between Mg and P atα-FeΣ3(111)[11¯0]symmetrical tilt grain boundary(GB).Results dem...First-principles theory calculations were used to investigate the segregation behavior of P and Mg as well as the interactions between Mg and P atα-FeΣ3(111)[11¯0]symmetrical tilt grain boundary(GB).Results demonstrate that both P and Mg are segregated at GB,and P has a stronger segregation potency.Mg prefers to substitute at grain boundary plane with the largest absorbable vacancy,whereas P inclines to substitute at the sites near Fe atoms to form strong covalent Fe-P bonds.When Mg exists at GB,the segregation behavior of P may be greatly inhibited by the decrease in possible solution sites and the increase in segregation energy.P has stronger interactions with Mg at GB,forming a lower energy hybridization peak.These results can be used to explain why the addition of a small amount of Mg can ameliorate the temper embrittlement phenomenon.展开更多
Elements(As,Bi)and(Cu,Fe)exhibiting two typical segregation behavior in liquid Sb alloys were selected as solute atoms for analysis.Ab initio molecular dynamics(AIMD)simulations were employed to study the molten Sb al...Elements(As,Bi)and(Cu,Fe)exhibiting two typical segregation behavior in liquid Sb alloys were selected as solute atoms for analysis.Ab initio molecular dynamics(AIMD)simulations were employed to study the molten Sb alloy at different temperatures.By analyzing its pair correlation function(PCF),bond pairs,bond angle distribution function(BADF),and Voronoi polyhedron(VP),the short-range order(SRO)of the alloy was investigated.In the Sb melt,the solute atoms Cu and Fe,which have smaller distribution coefficients,exhibit a stronger affinity for Sb than the solute atoms As and Bi,which have larger distribution coefficients.The BADF of As and Bi with larger distribution coefficients shows a lower probability of small-angle peaks compared to large-angle peaks,whereas the BADF of Cu and Fe with smaller distribution coefficients exhibits the opposite trend.The BADF reveals that Sb-As and Sb-Bi approach pure Sb melt,while Sb-Cu and Sb-Fe deviate significantly.Compared to Sb-Cu and Sb-Fe,the Sb-As and Sb-Bi systems exhibit more low-index bonds,suggesting weaker interactions and more disorder.The VP fractions around As and Bi atoms are lower than those around Cu and Fe,and the VP face distributions around As and Bi are more complex.There are differences in the VP around different solute atoms,primarily due to the varying bond pair fractions associated with each solute atom.Fe has the smallest diffusion coefficient,primarily due to its compact local structure.展开更多
Grain boundary segregation(GBS)of solutes influences the grain size,texture,and strength of Mg wrought alloys.So far,solutes'GBS in Mg has mostly been investigated by qualitative experimental observations.In this ...Grain boundary segregation(GBS)of solutes influences the grain size,texture,and strength of Mg wrought alloys.So far,solutes'GBS in Mg has mostly been investigated by qualitative experimental observations.In this work,we develop a quantitative model to compute the grain boundary segregation energy(ΔE_(seg))in binary Mg based alloys that takes the relative atomic density of GB into account.The model is utilized to computeΔE_(seg)of Al,Zn,Ca,Sn,Y,Gd,and Nd solutes in Mg.The result suggests that rare earth elements and Ca are more prone to GBS than Al,Zn,and Sn.Segregation of Gd solutes can explain the smaller grain size and slower grain growth in Mg-Gd extruded alloys than Mg-Al and Mg-Zn counterparts.It also provides an explanation for the weak extrusion texture in Mg-Gd.展开更多
In this work,a good balance of strength and ductility(a yield strength of 185 MPa and a uniform elongation of 20%)has been obtained in a dilute Mg-1.8Zn-0.3Y-0.3Ca-0.3Zr(wt.%)alloy using hard plate rolling(HPR)followe...In this work,a good balance of strength and ductility(a yield strength of 185 MPa and a uniform elongation of 20%)has been obtained in a dilute Mg-1.8Zn-0.3Y-0.3Ca-0.3Zr(wt.%)alloy using hard plate rolling(HPR)followed by annealing,with a low anisotropy in mechanical properties.More importantly,the HPR-annealed alloy shows an excellent formability at the same time,i.e.,the index Erichsen(I.E.)value reaches 7.9 mm(the Erichsen cupping test)at room temperature,which is higher compared with the Mg-1.8Zn-0.3Y-0.3Ca0.3Zr alloy produced by conventional multi-pass rolling(CR)followed by annealing.The excellent synergy of strength and formability of the HPR-annealed alloy is mainly attributed to a weak elliptical ring texture,as well as finer and denser Zn_(2)Zr_(3)precipitates.The formation of weak elliptical ring texture is related to the preferential co-segregation of Zn and Ca elements at boundaries of basal grains with smal misorientation angles during annealing,which inhibits the growth of basal grains and promotes the preferential growth of non-basal grains At the same time,in comparison with the CR-annealed alloy,the HPR-annealed alloy contains finer and denser Zn_(2)Zr_(3)precipitates that ar less likely to become sources of cracks,leading to the higher strength and formability of the HPR-annealed alloy.The results in this work can provide reference for the development of high strength Mg alloy sheets with excellent room temperature formability,which also shed light on mitigating planar anisotropy in mechanical properties for Mg alloy sheets.展开更多
Correction to:J.Iron Steel Res.Int.(2025)32:144-158 https://doi.org/10.1007/s42243-024-01416-x The publication of this article unfortunately contained mistakes.Only one corresponding author was named instead of three....Correction to:J.Iron Steel Res.Int.(2025)32:144-158 https://doi.org/10.1007/s42243-024-01416-x The publication of this article unfortunately contained mistakes.Only one corresponding author was named instead of three.The corrected corresponding authors are given below.展开更多
As a rare earth solute element in Mg alloys,Y has the beneficial effects of increasing both the strength and the ductility as well as weakening the crystallographic texture.To achieve a more fundamental understanding ...As a rare earth solute element in Mg alloys,Y has the beneficial effects of increasing both the strength and the ductility as well as weakening the crystallographic texture.To achieve a more fundamental understanding on how Y addition affects the microstructural evolution and mechanical properties,the Y segregation behavior at grain boundaries was investigated in Mg-1wt.%Y and Mg-7wt.%Y alloys at different conditions.The segregation intensity and its dependence on the grain boundary misorientation angle were experimentally characterized and computationally predicted.Strong segregation at grain boundaries was observed in both low and high Y-containing alloys.Y segregation was found to remain in alloy Mg-7Y after high-temperature annealing heat treatment at 540℃.No direct correlation between the Y segregation intensity and the grain boundary misorientation angle could be established based on either the experimental characterization or the atomistic simulation with a spectral model.We thus conclude that grain boundary segregation of Y is independent of grain boundary misorientation angle.展开更多
The control of solute segregation at grain boundaries is of significance in engineering alloy properties.However,there is currently a lack of a physics-informed predictive model for estimating solute segre-gation ener...The control of solute segregation at grain boundaries is of significance in engineering alloy properties.However,there is currently a lack of a physics-informed predictive model for estimating solute segre-gation energies.Here we propose novel electronic descriptors for grain-boundary segregation based on the valence,electronegativity and size of solutes.By integrating the non-local coordination number of surfaces,we build a predictive analytic framework for evaluating the segregation energies across various solutes,grain-boundary structures,and segregation sites.This framework uncovers not only the coupling rule of solutes and matrices,but also the origin of solute-segregation determinants,which stems from the d-and sp-states hybridization in alloying.Our scheme establishes a novel picture for grain-boundary segregation and provides a useful tool for the design of advanced alloys.展开更多
In this study,a novel strategy for breaking the strength-ductility dilemma of Mg-1.5Zn-0.6Gd(wt%)alloy via solute segregation was reported.The hot extruded alloy sheet was subjected to rolling deformation,and then hea...In this study,a novel strategy for breaking the strength-ductility dilemma of Mg-1.5Zn-0.6Gd(wt%)alloy via solute segregation was reported.The hot extruded alloy sheet was subjected to rolling deformation,and then heat-treated at 200℃.The high-angle annular dark-field scanning transmission electron microscopy(HAADF-STEM)reveals a remarkable segregation of solute Zn atoms along both high and lowangle grain boundaries(GBs).As compared with as-rolled plate,the yield strength,ultimate tensile strength,and the elongation of annealed sample is increased by 15.6%,14%,and 8.4%,respectively,acquiring an obvious strength-ductility synergy effect.The solute segregation endows the rolled plate with excellent grain size stability and provides a prominent extra solute cluster strengthening,which completely resists the other softening effects including dislocation annihilation and grain coarsening.Meanwhile,the directional migration of Zn atoms and the annihilation of dislocations provide a"clear"space within the grain,which is beneficial for the moving and accumulating of subsequent dislocations.This work sheds light on the solute partitioning behavior and realizes a good application of GB segregation in improving the comprehensive mechanical properties of Mg alloys.展开更多
Chemically complex intermetallic alloys(CCIMAs)have emerged as promising materials tor achieving ex-ceptional softening resistance at elevated temperatures,owing to their unique superlattice structures and elemental s...Chemically complex intermetallic alloys(CCIMAs)have emerged as promising materials tor achieving ex-ceptional softening resistance at elevated temperatures,owing to their unique superlattice structures and elemental synergism.However,the lack of experimental endeavors and understanding regarding their temperature-dependent mechanical behaviors hinders their advancement for high-temperature applica-tions.Here,we conducted a systematic investigation on the mechanical properties and associated defor-mation mechanisms of an L12-type Co-rich CCIMA using transmission electron microscopy.The Co-rich CCIMA exhibits superior strength across a wide temperature range of 700-900℃,with an anomalous peak yield strength(YS)of~1.0 GPa at 700℃,which surpasses most previously reported L12-type inter-metallic alloys.This superior softening resistance can be primarily attributed to a combination of cross-slip hardening and segregation-assisted hardening.Specifically,massive Kear-Wilsdorf(K-W)locks formed by multiple cube cross-slips of screw dislocations prevail at 700-900℃,providing strong barriers for dis-location movements and enhancing the yield strength(YS)accordingly.More interestingly,we revealed a segregation-assisted formation of superlattice stacking faults and nanotwins at the peak yield tempera-ture(700℃).The interlocking of these substructures and the associated element dragging effect further impeded the propagation of dislocations,contributing to the observed yield anomaly.This work provides in-depth insight into the high-temperature performance and deformation behaviors of CCIMAs,which paves the way for the future development of novel heat-resistant structural alloys.展开更多
Interface segregation of solute atoms has a profound effect on properties of engineering alloys.In this study,we report a novel strategy for breaking the strength-ductility dilemma of Mg alloy via solute segregation.T...Interface segregation of solute atoms has a profound effect on properties of engineering alloys.In this study,we report a novel strategy for breaking the strength-ductility dilemma of Mg alloy via solute segregation.The hot extruded Mg-1.8Gd-0.3Zr(wt.%)alloy sheet was subjected to three different passes of rolling,and then heat-treated at 200℃.The high-angle annular dark-field scanning transmission electron microscopy(HAADF-STEM)reveals a remarkable segregation of solute Gd atoms along high and low-angel grain boundaries(GBs).Under almost precipitation-free conditions,the strength and ductility of rolled alloy sheets are simultaneously improved after annealing.Especially for the annealed 3-passes-rolled specimen,the yield strength,ultimate tensile strength,and elongation are simultaneously increased by 11.2%,7.3%,and 18%,respectively.The solute segregation endows the rolled plate with excellent grain size stability and provides a prominent extra solute cluster strengthening,which completely resists the other softening effects,including dislocation annihilation and grain coarsening during the heating.Meanwhile,the directional migration of Gd atoms and the annihilation of dislocations provide a“clear”space within the grain,which is beneficial for the moving and accumulating of subsequent dislocations.This work sheds light on the solute partitioning behavior and realizes a good application of GB segregation in improving the comprehensive mechanical properties of Mg alloys.展开更多
The rich club,as a community of highly interconnected nodes,serves as the topological center of the network.However,the similarities and differences in how the rich club supports functional integration and segregation...The rich club,as a community of highly interconnected nodes,serves as the topological center of the network.However,the similarities and differences in how the rich club supports functional integration and segregation in the brain across different species remain unknown.In this study,we first detected and validated the rich club in the structural networks of mouse,monkey,and human brains using neuronal tracing or diffusion magnetic resonance imaging data.Further,we assessed the role of rich clubs in functional integration,segregation,and balance using quantitative metrics.Our results indicate that the presence of a rich club facilitates whole-brain functional integration in all three species,with the functional networks of higher species exhibiting greater integration.These findings are expected to help to understand the relationship between brain structure and function from the perspective of brain evolution.展开更多
Grain boundary(GB)segregation substantially influences the mechanical properties and performance of magnesium(Mg).Atomic-scale modeling,typically using ab-initio or semi-empirical approaches,has mainly focused on GB s...Grain boundary(GB)segregation substantially influences the mechanical properties and performance of magnesium(Mg).Atomic-scale modeling,typically using ab-initio or semi-empirical approaches,has mainly focused on GB segregation at highly symmetric GBs in Mg alloys,often failing to capture the diversity of local atomic environments and segregation energies,resulting in inaccurate structure-property predictions.This study employs atomistic simulations and machine learning models to systematically investigate the segregation behavior of common solute elements in polycrystalline Mg at both 0 K and finite temperatures.The machine learning models accurately predict segregation thermodynamics by incorporating energetic and structural descriptors.We found that segregation energy and vibrational free energy follow skew-normal distributions,with hydrostatic stress,an indicator of excess free volume,emerging as an important factor influencing segregation tendency.The local atomic environment's flexibility,quantified by flexibility volume,is also crucial in predicting GB segregation.Comparing the grain boundary solute concentrations calculated via the Langmuir-Mc Lean isotherm with experimental data,we identified a pronounced segregation tendency for Nd,highlighting its potential for GB engineering in Mg alloys.This work demonstrates the powerful synergy of atomistic simulations and machine learning,paving the way for designing advanced lightweight Mg alloys with tailored properties.展开更多
Solute segregation at grain boundaries(GBs)can significantly influence GB cohesion.In this work,the segregation energies of solutes(Zn,Al,Ag,Ca,and Gd)were first investigated at six symmetrical tilt GBs rotating aroun...Solute segregation at grain boundaries(GBs)can significantly influence GB cohesion.In this work,the segregation energies of solutes(Zn,Al,Ag,Ca,and Gd)were first investigated at six symmetrical tilt GBs rotating around[0001]axis of Mg,to uncover the impact of GB characteristics on solute segregation behavior.The results reveal that solute segregation propensity is closely related to the local geometric environment of GB sites,but has little correlation with intrinsic GB properties(such as GB misorientation and GB energy).Furthermore,relationships between GB site characteristics and solute segregation tendencies were established.Ca-like solutes tend to occupy GB sites with larger Voronoi volumes(V),while Zn-like solutes prefer GB sites with smaller V as well as smaller shortest bond lengths(SBL).Based on this finding,we further evaluated the segregation capacities of 26 solutes at their most energetically stable segregation sites and their impact on GB cohesion.A descriptor that can effectively capture the strengthening/embrittling potency of segregated solutes on GBs was proposed by performing the crystal orbital Hamilton population(COHP)analyses.It was found that the discrepancies in bond strength between GBs and free surface dominate the solute-strengthening behavior.Finally,a first-principles“design map”regarding the segregation energies and strengthening energies was provided,which offers a database for designing Mg alloys with high fracture toughness.展开更多
A novel core-shell structured Al_(8)Mn_(4)Y-Al_(2)Ca phase and controllable solute-segregation are elaborately designed in dilute Mg-0.6Al-0.5Mn-0.1Ca-0.1Y alloy(wt.%),via incomplete peritectic transformation during t...A novel core-shell structured Al_(8)Mn_(4)Y-Al_(2)Ca phase and controllable solute-segregation are elaborately designed in dilute Mg-0.6Al-0.5Mn-0.1Ca-0.1Y alloy(wt.%),via incomplete peritectic transformation during twin-roll casting.When soaked in 3.5 wt.%NaCl solution,Al_(2)Ca shell with a low electrochemical potential prevents direct contact of noble Al_(8)Mn_(4)Y with Mg matrix,mitigating the micro-galvanic corrosion and meanwhile accelerating the formation of uniform corrosion film.Thereafter,solute(Al,Ca)-segregation motivates the formation of heterogeneous multilayered corrosion product films,enhancing corrosion resistance and even achieving self-healing upon long-term corrosion.Notably,the dilute Mg alloy exhibits a corrosion rate as low as 0.22±0.05 mm·y^(−1).展开更多
The crankshaft is subjected to complex rotational centrifugal force,periodic gas inertia force,and reciprocating inertia force during its working process.Consequently,the homogeneity requirement for crankshaft steel i...The crankshaft is subjected to complex rotational centrifugal force,periodic gas inertia force,and reciprocating inertia force during its working process.Consequently,the homogeneity requirement for crankshaft steel is exceptionally high.The distribution characteristics of center segregation and spot segregation of continuous casting bloom 42CrMoA crankshaft steel were analyzed by experiments,and the control mechanism of spot segregation by soft reduction zone and reduction amount was discussed.When the center solid fraction is between 0.61 and 1.00,an 8-mm soft reduction has a negligible impact on the flow of liquid steel at the end of solidification.Although it effectively improves center segregation,the improvement of spot segregation is limited.On the other hand,when the center solid fraction is between 0.31 and 1.00,a reduction of 10–12 mm,along with an expanded reduction zone and increased reduction amount,significantly promotes the flow of liquid steel at the end of solidification,reduces the size of equiaxed grains,mitigates the center negative segregation,and decreases the maximum size of spot segregation from 2954.29 to 1354.07μm.The number of spot segregations and the solutes enrichment degree of C,Cr,and Mn have also been significantly improved.An appropriate soft reduction zone and reduction amount can markedly ameliorate the semi-macro spot segregation of crankshaft steel blooms,thereby providing high-quality raw materials for subsequent products and enhancing the competitiveness of crankshaft products.展开更多
基金financially supported by the National Natural Science Foundation of China(Grant Nos.52474362,52174317 and 51904146)the General Project Funded by Liaoning Province Education Department(Grant No.JYTMS20230943)。
文摘The high-alloyed wrought superalloy GH4975 tends to form coarse MC carbides and eutectic(γ+γ′)phases,which adversely affect the cogging and homogenization process.To provide theoretical guidance for control of MC carbides and eutectic(γ+γ′)formation,differential thermal analysis(DTA)was utilized to investigate the effect of cooing rate(10-90℃·min^(-1))on solidification behavior and micro-segregation of GH4975 alloy.According to the thermodynamic calculation and distribution characteristics of precipitates,the MC carbides can act as nucleation sites forγdendrites,but the nucleation ofγdendrites becomes less dependent on the MC carbide primers at higher cooling rates.As theγdendrites grow,the elements including Ti and Nb gradually accumulate in the residual liquid and leads to the formation of more MC carbides near the interdendritic region.Finally,the solidification is terminated with the formation of eutectic(γ+γ′).With an increase in cooling rate,the liquidus temperature rises,but the solidus temperature decreases,and thus the solidification range is obviously enlarged.The dendritic structure is significantly refined by the increase of cooling rate.The secondary dendrite arm spacing,λ_(2),as a function of cooling rate,T,can be expressed asλ_(2)=216.78T^(-0.42).Moreover,the increasing cooling rate weakens the back diffusion of Al,Ti,and Nb,increases the undercooling,and limits the growth of precipitates.Consequently,the sizes of MC carbides,eutectic(γ+γ′),and primaryγ′significantly decrease,but the area fraction of eutectic(γ+γ′)linerly increases as the cooling rate rises.Thus moderate cooling rate(such as 30℃·min^(-1))should be selected during the solidification process of GH4975 alloy.
基金Projects (50941020, 10902086, 50875217, 20903075) supported by the National Natural Science Foundation of ChinaProjects (SJ08-ZT05, SJ08-B14) supported by the Natural Science Foundation of Shaanxi Province, ChinaProject (CX200905) supported by the Doctorate Foundation of Northwestern Polytechnical University, China
文摘Based on the microscopic phase-field model, ordered domain interfaces formed between D022 （Ni3V） phases along [001] direction in Ni75AlxV25-x alloys were simulated, and the effects of atomic structure on the migration characteristic and solute segregation of interfaces were studied. It is found that the migration ability is related to the atomic structure of interfaces, and three kinds of interfaces can migrate except the interface （001）//（002） which has the characteristic of L12 （Ni3Al） structure. V atoms jump to the nearest neighbor site and substitute for Ni, and vice versa. Because of the site selectivity behaviors of jumping atoms, the number of jumping atoms during the migration is the least and the jumping distance of atoms is the shortest among all possible modes, and the atomic structures of interfaces are unchanged before and after the migration. The preferences and degree of segregation or depletion of alloy elements are also related to the atomic structure of interface.
基金supported by the Scientific and Technological Developing Scheme of Jilin Province under grants no.YDZJ202301ZYTS538the Chinese Academy of Sciences Youth Innovation Promotion Association under grants number 2023234+3 种基金the National Natural Science Foundation of China under grants number U21A20323the Scientific and Technological Developing Scheme of Jilin Province under grants no.SKL202302038the Major Scientific and Technological Projects of Hebei Province under grants No.23291001Zthe Scientific and Technology Project of Hanjiang District.
文摘Asymmetric tilt boundaries on conventional twin boundaries(TBs)are significant for understanding the role of twins on coordinating plastic deformation in many metallic alloys.However,the formation modes of many asymmetric tilt boundaries are hard to be accounted for based on traditional theoretical models,and the corresponding solute segregation is complex.Herein,atomic structures of a specific asymmetric boundary on{1012}TBs were reveled using aberration-corrected high-angle annular dark-field scanning transmission electron microscopy(HAADF-STEM),molecular dynamics(MD)and density functional theory(DFT)simulations.Reaction between<a60>M dislocations and the{1012}TB can generate a~61°/25°asymmetric tilt boundary.The segregation of Gd and Zn atoms is closely related to the aggregateddislocations and the interfacial interstices of the asymmetric tilt boundary,which is energetically favorable in reducing the total system energy.
基金support from Interdisciplinary Research Project for Young Teachers of USTB Fundamental Research Funds for the Central Universities(Grant no.FRF-IDRY-23-030).
文摘Solute atoms and precipitates significantly influence the mechanical properties of Mg alloys.Previous studies have mainly focused on the segregation behaviors of Mg alloys after annealing.In this study,we investigated the segregation behaviors of an Mg-RE alloy under deformation.We found that the enrichment of solute atoms occurred in{101^(-)1}compressive twin boundaries under compression at 298 K without any annealing in an Mg-RE alloy by scanning transmission electron microscopy and energy-dispersive X-ray analysis.The segregated solutes and precipitates impeded the twin growth,partially contributing to the formation of small-sized{101^(-)1}compressive twins.This research indicates the twin boundaries can be strengthened by segregated solutes and precipitates formed under deformation at room temperature.
基金supported by grants from the National Natural Science Foundation of China(Nos.52031017,51801237)the National Key Laboratory of Science and Technology on High-strength Structural Materials in Central South University,China(No.6142912200106).
文摘This study aims to clarify the mechanisms for the grain boundary(GB)segregation through investigating the absorption of excess solute atoms at GBs in Al−Cu alloys by using the hybrid molecular dynamics/Monte Carlo simulations.Two segregation mechanisms,substitutional and interstitial mechanisms,are observed.The intergranular defects,including dislocations,steps and vacancies,and the intervals in structural units are conductive to the prevalence of interstitial mechanism.And substitutional mechanism is favored by the highly ordered twin GBs.Furthermore,the two mechanisms affect the GB structure differently.It is quantified that interstitial mechanism is less destructive to GB structure than substitutional one,and often leads to a segregation level being up to about 6 times higher than the latter.These findings contribute to atomic scale insights into the microscopic mechanisms about how solute atoms are absorbed by GB structures,and clarify the correlation among intergranular structures,segregation mechanisms and kinetics.
文摘First-principles theory calculations were used to investigate the segregation behavior of P and Mg as well as the interactions between Mg and P atα-FeΣ3(111)[11¯0]symmetrical tilt grain boundary(GB).Results demonstrate that both P and Mg are segregated at GB,and P has a stronger segregation potency.Mg prefers to substitute at grain boundary plane with the largest absorbable vacancy,whereas P inclines to substitute at the sites near Fe atoms to form strong covalent Fe-P bonds.When Mg exists at GB,the segregation behavior of P may be greatly inhibited by the decrease in possible solution sites and the increase in segregation energy.P has stronger interactions with Mg at GB,forming a lower energy hybridization peak.These results can be used to explain why the addition of a small amount of Mg can ameliorate the temper embrittlement phenomenon.
文摘Elements(As,Bi)and(Cu,Fe)exhibiting two typical segregation behavior in liquid Sb alloys were selected as solute atoms for analysis.Ab initio molecular dynamics(AIMD)simulations were employed to study the molten Sb alloy at different temperatures.By analyzing its pair correlation function(PCF),bond pairs,bond angle distribution function(BADF),and Voronoi polyhedron(VP),the short-range order(SRO)of the alloy was investigated.In the Sb melt,the solute atoms Cu and Fe,which have smaller distribution coefficients,exhibit a stronger affinity for Sb than the solute atoms As and Bi,which have larger distribution coefficients.The BADF of As and Bi with larger distribution coefficients shows a lower probability of small-angle peaks compared to large-angle peaks,whereas the BADF of Cu and Fe with smaller distribution coefficients exhibits the opposite trend.The BADF reveals that Sb-As and Sb-Bi approach pure Sb melt,while Sb-Cu and Sb-Fe deviate significantly.Compared to Sb-Cu and Sb-Fe,the Sb-As and Sb-Bi systems exhibit more low-index bonds,suggesting weaker interactions and more disorder.The VP fractions around As and Bi atoms are lower than those around Cu and Fe,and the VP face distributions around As and Bi are more complex.There are differences in the VP around different solute atoms,primarily due to the varying bond pair fractions associated with each solute atom.Fe has the smallest diffusion coefficient,primarily due to its compact local structure.
基金supported by the National Key Research and Development Program of China(No.2021YFB3702602)the National Natural Science Foundation of China(Nos.51825101,52425101)。
文摘Grain boundary segregation(GBS)of solutes influences the grain size,texture,and strength of Mg wrought alloys.So far,solutes'GBS in Mg has mostly been investigated by qualitative experimental observations.In this work,we develop a quantitative model to compute the grain boundary segregation energy(ΔE_(seg))in binary Mg based alloys that takes the relative atomic density of GB into account.The model is utilized to computeΔE_(seg)of Al,Zn,Ca,Sn,Y,Gd,and Nd solutes in Mg.The result suggests that rare earth elements and Ca are more prone to GBS than Al,Zn,and Sn.Segregation of Gd solutes can explain the smaller grain size and slower grain growth in Mg-Gd extruded alloys than Mg-Al and Mg-Zn counterparts.It also provides an explanation for the weak extrusion texture in Mg-Gd.
基金Tral Science Foundation of China(Nos.52271103,52334010and 52271031)Partial financial support came from JilinScientific and Technological Development Program(No.20220301026GX)Program for the Central UniversityYouth Innovation Team。
文摘In this work,a good balance of strength and ductility(a yield strength of 185 MPa and a uniform elongation of 20%)has been obtained in a dilute Mg-1.8Zn-0.3Y-0.3Ca-0.3Zr(wt.%)alloy using hard plate rolling(HPR)followed by annealing,with a low anisotropy in mechanical properties.More importantly,the HPR-annealed alloy shows an excellent formability at the same time,i.e.,the index Erichsen(I.E.)value reaches 7.9 mm(the Erichsen cupping test)at room temperature,which is higher compared with the Mg-1.8Zn-0.3Y-0.3Ca0.3Zr alloy produced by conventional multi-pass rolling(CR)followed by annealing.The excellent synergy of strength and formability of the HPR-annealed alloy is mainly attributed to a weak elliptical ring texture,as well as finer and denser Zn_(2)Zr_(3)precipitates.The formation of weak elliptical ring texture is related to the preferential co-segregation of Zn and Ca elements at boundaries of basal grains with smal misorientation angles during annealing,which inhibits the growth of basal grains and promotes the preferential growth of non-basal grains At the same time,in comparison with the CR-annealed alloy,the HPR-annealed alloy contains finer and denser Zn_(2)Zr_(3)precipitates that ar less likely to become sources of cracks,leading to the higher strength and formability of the HPR-annealed alloy.The results in this work can provide reference for the development of high strength Mg alloy sheets with excellent room temperature formability,which also shed light on mitigating planar anisotropy in mechanical properties for Mg alloy sheets.
文摘Correction to:J.Iron Steel Res.Int.(2025)32:144-158 https://doi.org/10.1007/s42243-024-01416-x The publication of this article unfortunately contained mistakes.Only one corresponding author was named instead of three.The corrected corresponding authors are given below.
基金supported by PRISMS(PRedictive Integrated Structural Materials Science)center which is located at University of Michigan and funded by U.S.Department of Energy,Office of Basic Energy Science,Division of Materials Science and Engineering(Grant award number DE-SC0008637)support from Michigan Center for Materials Characterization(MC2)at University of Michigan and Canmet MATERIALS,Natural Resources Canada+1 种基金the Extreme Science and Engineering Discovery Environment(XSEDE)Stampede2 at the TACC through allocation TG-MSS160003the National Energy Research Scientific Computing Center(NERSC),a U.S.Department of Energy Office of Science User Facility operated under Contract No.DE-AC02-05CH11231。
文摘As a rare earth solute element in Mg alloys,Y has the beneficial effects of increasing both the strength and the ductility as well as weakening the crystallographic texture.To achieve a more fundamental understanding on how Y addition affects the microstructural evolution and mechanical properties,the Y segregation behavior at grain boundaries was investigated in Mg-1wt.%Y and Mg-7wt.%Y alloys at different conditions.The segregation intensity and its dependence on the grain boundary misorientation angle were experimentally characterized and computationally predicted.Strong segregation at grain boundaries was observed in both low and high Y-containing alloys.Y segregation was found to remain in alloy Mg-7Y after high-temperature annealing heat treatment at 540℃.No direct correlation between the Y segregation intensity and the grain boundary misorientation angle could be established based on either the experimental characterization or the atomistic simulation with a spectral model.We thus conclude that grain boundary segregation of Y is independent of grain boundary misorientation angle.
基金support from the National Natural Science Foundation of China(Nos.22173034,11974128,52130101)the Opening Project of State Key Laboratory of High Performance Ceramics and Superfine Microstructure(No.SKL202206SIC)+2 种基金the Program of Innovative Research Team(in Science and Technology)in University of Jilin Province,the Program for JLU(Jilin University)Science and Technology Innovative Research Team(No.2017TD-09)the Fundamental Research Funds for the Central Universitiesthe computing resources of the High Performance Computing Center of Jilin University,China.
文摘The control of solute segregation at grain boundaries is of significance in engineering alloy properties.However,there is currently a lack of a physics-informed predictive model for estimating solute segre-gation energies.Here we propose novel electronic descriptors for grain-boundary segregation based on the valence,electronegativity and size of solutes.By integrating the non-local coordination number of surfaces,we build a predictive analytic framework for evaluating the segregation energies across various solutes,grain-boundary structures,and segregation sites.This framework uncovers not only the coupling rule of solutes and matrices,but also the origin of solute-segregation determinants,which stems from the d-and sp-states hybridization in alloying.Our scheme establishes a novel picture for grain-boundary segregation and provides a useful tool for the design of advanced alloys.
基金Project supported by the National Natural Science Foundation of China(52301041)Guizhou Provincial Science and Technology Projects(Qingnian No.2024-123)the Special Fund for Special Posts of Guizhou University(2023-26,2023-53)。
文摘In this study,a novel strategy for breaking the strength-ductility dilemma of Mg-1.5Zn-0.6Gd(wt%)alloy via solute segregation was reported.The hot extruded alloy sheet was subjected to rolling deformation,and then heat-treated at 200℃.The high-angle annular dark-field scanning transmission electron microscopy(HAADF-STEM)reveals a remarkable segregation of solute Zn atoms along both high and lowangle grain boundaries(GBs).As compared with as-rolled plate,the yield strength,ultimate tensile strength,and the elongation of annealed sample is increased by 15.6%,14%,and 8.4%,respectively,acquiring an obvious strength-ductility synergy effect.The solute segregation endows the rolled plate with excellent grain size stability and provides a prominent extra solute cluster strengthening,which completely resists the other softening effects including dislocation annihilation and grain coarsening.Meanwhile,the directional migration of Zn atoms and the annihilation of dislocations provide a"clear"space within the grain,which is beneficial for the moving and accumulating of subsequent dislocations.This work sheds light on the solute partitioning behavior and realizes a good application of GB segregation in improving the comprehensive mechanical properties of Mg alloys.
基金supported by the Shenzhen Science and Technology Program(Nos.JCYJ20220531095217039,RCBS20210609103202012)the National Natural Science Foundation of China(Nos.52101135,52222112,52101151 and 52301139)the Hong Kong Research Grant Council(RGC)(No.11208823).
文摘Chemically complex intermetallic alloys(CCIMAs)have emerged as promising materials tor achieving ex-ceptional softening resistance at elevated temperatures,owing to their unique superlattice structures and elemental synergism.However,the lack of experimental endeavors and understanding regarding their temperature-dependent mechanical behaviors hinders their advancement for high-temperature applica-tions.Here,we conducted a systematic investigation on the mechanical properties and associated defor-mation mechanisms of an L12-type Co-rich CCIMA using transmission electron microscopy.The Co-rich CCIMA exhibits superior strength across a wide temperature range of 700-900℃,with an anomalous peak yield strength(YS)of~1.0 GPa at 700℃,which surpasses most previously reported L12-type inter-metallic alloys.This superior softening resistance can be primarily attributed to a combination of cross-slip hardening and segregation-assisted hardening.Specifically,massive Kear-Wilsdorf(K-W)locks formed by multiple cube cross-slips of screw dislocations prevail at 700-900℃,providing strong barriers for dis-location movements and enhancing the yield strength(YS)accordingly.More interestingly,we revealed a segregation-assisted formation of superlattice stacking faults and nanotwins at the peak yield tempera-ture(700℃).The interlocking of these substructures and the associated element dragging effect further impeded the propagation of dislocations,contributing to the observed yield anomaly.This work provides in-depth insight into the high-temperature performance and deformation behaviors of CCIMAs,which paves the way for the future development of novel heat-resistant structural alloys.
基金supported by the National Natural Science Foundation of China(No.52225101)the Fundamental Research Funds for the Central Universities(2023CDJYXTD-002)+1 种基金supported by the Special Fund for Special Posts of Guizhou University(No.202353)Guizhou Provincial Basic Research Program(Natural Science)(Qingnian Yindao No.2024-123).
文摘Interface segregation of solute atoms has a profound effect on properties of engineering alloys.In this study,we report a novel strategy for breaking the strength-ductility dilemma of Mg alloy via solute segregation.The hot extruded Mg-1.8Gd-0.3Zr(wt.%)alloy sheet was subjected to three different passes of rolling,and then heat-treated at 200℃.The high-angle annular dark-field scanning transmission electron microscopy(HAADF-STEM)reveals a remarkable segregation of solute Gd atoms along high and low-angel grain boundaries(GBs).Under almost precipitation-free conditions,the strength and ductility of rolled alloy sheets are simultaneously improved after annealing.Especially for the annealed 3-passes-rolled specimen,the yield strength,ultimate tensile strength,and elongation are simultaneously increased by 11.2%,7.3%,and 18%,respectively.The solute segregation endows the rolled plate with excellent grain size stability and provides a prominent extra solute cluster strengthening,which completely resists the other softening effects,including dislocation annihilation and grain coarsening during the heating.Meanwhile,the directional migration of Gd atoms and the annihilation of dislocations provide a“clear”space within the grain,which is beneficial for the moving and accumulating of subsequent dislocations.This work sheds light on the solute partitioning behavior and realizes a good application of GB segregation in improving the comprehensive mechanical properties of Mg alloys.
基金supported by STI2030-Major Projects(2021ZD0200200)the National Natural Science Foundation of China(62327805 and 82151307)+1 种基金the Equipment Development Project of the Chinese Academy of Sciences(YJKYYQ20190040)the Science and Technology Innovation Program of Hunan Province(2024RC4028).
文摘The rich club,as a community of highly interconnected nodes,serves as the topological center of the network.However,the similarities and differences in how the rich club supports functional integration and segregation in the brain across different species remain unknown.In this study,we first detected and validated the rich club in the structural networks of mouse,monkey,and human brains using neuronal tracing or diffusion magnetic resonance imaging data.Further,we assessed the role of rich clubs in functional integration,segregation,and balance using quantitative metrics.Our results indicate that the presence of a rich club facilitates whole-brain functional integration in all three species,with the functional networks of higher species exhibiting greater integration.These findings are expected to help to understand the relationship between brain structure and function from the perspective of brain evolution.
基金Z.X.and T.A.S.acknowledge the financial support by the German Research Foundation(DFG)(Grant Nr.505716422)T.A.S.are grateful for the financial support from the DFG(Grant Nr.AL1343/7-1,AL1343/8-1 and Yi 103/3-1)+4 种基金Z.X.,S.K.K.and U.K.acknowledge financial support by the DFG through the projects A05,A07 and C02 of the SFB1394 StructuralChemical Atomic Complexity-From Defect Phase Diagrams to Material Properties,project ID 409476157Additionally,Z.X.and S.K.K.are grateful for funding from the European Research Council(ERC)under the European Union’s Horizon 2020 research and innovation program(grant agreement No.852096 FunBlocks)J.G.acknowledges funding from the French National Research Agency(ANR),Grant ANR-21-CE08-0001(ATOUUM)and ANR-22-CE92-0058-01(SILA)The authors gratefully acknowledge the computing time provided to them at the NHR Center NHR4CES at RWTH Aachen University(project number p0020431 and p0020267)。
文摘Grain boundary(GB)segregation substantially influences the mechanical properties and performance of magnesium(Mg).Atomic-scale modeling,typically using ab-initio or semi-empirical approaches,has mainly focused on GB segregation at highly symmetric GBs in Mg alloys,often failing to capture the diversity of local atomic environments and segregation energies,resulting in inaccurate structure-property predictions.This study employs atomistic simulations and machine learning models to systematically investigate the segregation behavior of common solute elements in polycrystalline Mg at both 0 K and finite temperatures.The machine learning models accurately predict segregation thermodynamics by incorporating energetic and structural descriptors.We found that segregation energy and vibrational free energy follow skew-normal distributions,with hydrostatic stress,an indicator of excess free volume,emerging as an important factor influencing segregation tendency.The local atomic environment's flexibility,quantified by flexibility volume,is also crucial in predicting GB segregation.Comparing the grain boundary solute concentrations calculated via the Langmuir-Mc Lean isotherm with experimental data,we identified a pronounced segregation tendency for Nd,highlighting its potential for GB engineering in Mg alloys.This work demonstrates the powerful synergy of atomistic simulations and machine learning,paving the way for designing advanced lightweight Mg alloys with tailored properties.
基金supported by the National Natural Science Foundation of China(Nos.52222409 and U24A20104)the National Key Research and Development Program(No.2024YFB3408900)+1 种基金Partial financial support came from the Fundamental Research Funds for the Central Universities,JLUsupported by the High Performance Computing Center of Jilin University,China.
文摘Solute segregation at grain boundaries(GBs)can significantly influence GB cohesion.In this work,the segregation energies of solutes(Zn,Al,Ag,Ca,and Gd)were first investigated at six symmetrical tilt GBs rotating around[0001]axis of Mg,to uncover the impact of GB characteristics on solute segregation behavior.The results reveal that solute segregation propensity is closely related to the local geometric environment of GB sites,but has little correlation with intrinsic GB properties(such as GB misorientation and GB energy).Furthermore,relationships between GB site characteristics and solute segregation tendencies were established.Ca-like solutes tend to occupy GB sites with larger Voronoi volumes(V),while Zn-like solutes prefer GB sites with smaller V as well as smaller shortest bond lengths(SBL).Based on this finding,we further evaluated the segregation capacities of 26 solutes at their most energetically stable segregation sites and their impact on GB cohesion.A descriptor that can effectively capture the strengthening/embrittling potency of segregated solutes on GBs was proposed by performing the crystal orbital Hamilton population(COHP)analyses.It was found that the discrepancies in bond strength between GBs and free surface dominate the solute-strengthening behavior.Finally,a first-principles“design map”regarding the segregation energies and strengthening energies was provided,which offers a database for designing Mg alloys with high fracture toughness.
基金supported by National Natural Science Foundation of China under Grant Nos.52234009 and 52274383Partial financial support came from the Fundamental Research Funds for the Central Universities,JLU,Program for JLU Science and Technology Innovative Research Team(JLUSTIRT,2017TD-09)Program for the Central University Youth Innovation Team.
文摘A novel core-shell structured Al_(8)Mn_(4)Y-Al_(2)Ca phase and controllable solute-segregation are elaborately designed in dilute Mg-0.6Al-0.5Mn-0.1Ca-0.1Y alloy(wt.%),via incomplete peritectic transformation during twin-roll casting.When soaked in 3.5 wt.%NaCl solution,Al_(2)Ca shell with a low electrochemical potential prevents direct contact of noble Al_(8)Mn_(4)Y with Mg matrix,mitigating the micro-galvanic corrosion and meanwhile accelerating the formation of uniform corrosion film.Thereafter,solute(Al,Ca)-segregation motivates the formation of heterogeneous multilayered corrosion product films,enhancing corrosion resistance and even achieving self-healing upon long-term corrosion.Notably,the dilute Mg alloy exhibits a corrosion rate as low as 0.22±0.05 mm·y^(−1).
基金funded by the National Natural Science Foundation of China(NSFC)(Grant No.U1860111)Weifang Science and Technology Development Plan Project(Project No.2023ZJ1166).
文摘The crankshaft is subjected to complex rotational centrifugal force,periodic gas inertia force,and reciprocating inertia force during its working process.Consequently,the homogeneity requirement for crankshaft steel is exceptionally high.The distribution characteristics of center segregation and spot segregation of continuous casting bloom 42CrMoA crankshaft steel were analyzed by experiments,and the control mechanism of spot segregation by soft reduction zone and reduction amount was discussed.When the center solid fraction is between 0.61 and 1.00,an 8-mm soft reduction has a negligible impact on the flow of liquid steel at the end of solidification.Although it effectively improves center segregation,the improvement of spot segregation is limited.On the other hand,when the center solid fraction is between 0.31 and 1.00,a reduction of 10–12 mm,along with an expanded reduction zone and increased reduction amount,significantly promotes the flow of liquid steel at the end of solidification,reduces the size of equiaxed grains,mitigates the center negative segregation,and decreases the maximum size of spot segregation from 2954.29 to 1354.07μm.The number of spot segregations and the solutes enrichment degree of C,Cr,and Mn have also been significantly improved.An appropriate soft reduction zone and reduction amount can markedly ameliorate the semi-macro spot segregation of crankshaft steel blooms,thereby providing high-quality raw materials for subsequent products and enhancing the competitiveness of crankshaft products.
