The dynamic process of non-equilibrium grain boundary segregation of traceboron in Fe-40 percent Ni alloy during cooling and the effect of cooling rate were investigated byboron tracking autoradiography technique. The...The dynamic process of non-equilibrium grain boundary segregation of traceboron in Fe-40 percent Ni alloy during cooling and the effect of cooling rate were investigated byboron tracking autoradiography technique. The results indicate that during cooling process, theamount of segregated boron on grain boundary firstly increases fast, then enters a comparativelyeven increasing stage and increases rapidly again at the third stage. The details of each stagevaried with cooling rate are explained. When the segregation develops to a certain degree, thesegregated boron atoms transform from solute status to precipitate status.展开更多
Ferritic/martensitic(F/M)steel is widely used as a structural material in thermal and nuclear power plants.However,it is susceptible to intergranular damage,which is a critical issue,under service conditions.In this s...Ferritic/martensitic(F/M)steel is widely used as a structural material in thermal and nuclear power plants.However,it is susceptible to intergranular damage,which is a critical issue,under service conditions.In this study,to improve the resistance to intergranular damage of F/M steel,a thermomechanical process(TMP)was employed to achieve a grain boundary engineering(GBE)microstructure in F/M steel P92.The TMP,including cold-rolling thickness reduction of 6%,9%,and 12%,followed by austenitization at 1323 K for 40 min and tempering at 1053 K for 45 min,was applied to the as-received(AR)P92 steel.The prior austenite grain(PAG)size,prior austenite grain boundary character distribution(GBCD),and connectivity of prior austenite grain boundaries(PAGBs)were investigated.Compared to the AR specimen,the PAG size did not change significantly.The fraction of coincident site lattice boundaries(CSLBs,3≤Σ≤29)and Σ3^(n) boundaries along PAGBs decreased with increasing reduction ratio because the recrystallization fraction increased with increasing reduction ratio.The PAGB connectivity of the 6%deformed specimen slightly deteriorated compared with that of the AR specimen.Moreover,potentiodynamic polarization studies revealed that the intergranular damage resistance of the studied steel could be improved by increasing the fraction of CSLBs along the PAGBs,indicating that the TMP,which involves low deformation,could enhance the intergranular damage resistance.展开更多
Grain boundaries(GBs)play a crucial role on the structural stability and mechanical properties of Cu and its alloys.In this work,molecular dynamics(MD)simulations are employed to study the effects of Fe solutes on the...Grain boundaries(GBs)play a crucial role on the structural stability and mechanical properties of Cu and its alloys.In this work,molecular dynamics(MD)simulations are employed to study the effects of Fe solutes on the formation energy,excess volume,dislocations and melting behaviors of GBs in CuFe alloys.It is illustrated that Fe solute affects the structural stability of Cu GBs substantially,the formation energy of GBs is reduced,but the thickness and melting point of GBs are increased,that is,the structural stability of Cu GBs is significantly improved owing to the Fe solutes.A strong scaling law exists between the formation energy,excess volume,thickness and melting point of GBs.Therefore,Fe solid solute plays an important role in the characteristics of GBs in bi-crystal Cu.展开更多
The experimental results in previous studies have indicated that during the ductile fracture of pure metals,vacancies aggregate and form voids at grain boundaries.However,the physical mechanism underlying this phenome...The experimental results in previous studies have indicated that during the ductile fracture of pure metals,vacancies aggregate and form voids at grain boundaries.However,the physical mechanism underlying this phenomenon remains not fully understood.This study derives the equilibrium distribution of vacancies analytically by following thermodynamics and the micromechanics of crystal defects.This derivation suggests that vacancies cluster in regions under hydrostatic compression to minimize the elastic strain energy.Subsequently,a finite element model is developed for examining more general scenarios of interaction between vacancies and grain boundaries.This model is first verified and validated through comparison with some available analytical solutions,demonstrating consistency between finite element simulation results and analytical solutions within a specified numerical accuracy.A systematic numerical study is then conducted to investigate the mechanism that might govern the micromechanical interaction between grain boundaries and the profuse vacancies typically generated during plastic deformation.The simulation results indicate that the reduction in total elastic strain energy can indeed drive vacancies toward grain boundaries,potentially facilitating void nucleation in ductile fracture.展开更多
In situ tensile testing in a scanning electron microscope(SEM)in conjunction with high-resolution electron backscatter diffraction(HR-EBSD)under load was used to characterize the evolution of geometrically necessary d...In situ tensile testing in a scanning electron microscope(SEM)in conjunction with high-resolution electron backscatter diffraction(HR-EBSD)under load was used to characterize the evolution of geometrically necessary dislocation(GND)densities at individual grain boundaries as a function of applied strain in a polycrystalline Mg-4Al alloy.The increase in GND density was investigated at plastic strains of 0%,0.6%,2.2%,3.3% from the area including 76 grains and correlated with(i)geometric compatibility between slip systems across grain boundaries,and(ii)plastic incompatibility.We develop expressions for the grain boundary GND density evolution as a function of plastic strain and plastic incompatibility,from which uniaxial tensile stress-strain response of polycrystalline Mg-4Al are computed and compared with experimental measurement.The findings in this study contribute to understanding the mechanisms governing the strain hardening response of single-phase polycrystalline alloys and more reliable prediction of mechanical behaviors in diverse microstructures.展开更多
Low-alloyed magnesium(Mg)alloys have emerged as one of the most promising candidates for lightweight materials.However,their further application potential has been hampered by limitations such as low strength,poor pla...Low-alloyed magnesium(Mg)alloys have emerged as one of the most promising candidates for lightweight materials.However,their further application potential has been hampered by limitations such as low strength,poor plasticity at room temperature,and unsatisfactory formability.To address these challenges,grain refinement and grain structure control have been identified as crucial factors to achieving high performance in low-alloyed Mg alloys.An effective way for regulating grain structure is through grain boundary(GB)segregation.This review presents a comprehensive summary of the distribution criteria of segregated atoms and the effects of solute segregation on grain size and growth in Mg alloys.The analysis encompasses both single element segregation and multi-element co-segregation behavior,considering coherent interfaces and incoherent interfaces.Furthermore,we introduce the high mechanical performance low-alloyed wrought Mg alloys that utilize GB segregation and analyze the potential impact mechanisms through which GB segregation influences materials properties.Drawing upon these studies,we propose strategies for the design of high mechanical performance Mg alloys with desirable properties,including high strength,excellent ductility,and good formability,achieved through the implementation of GB segregation.The findings of this review contribute to advancing the understanding of grain boundary engineering in Mg alloys and provide valuable insights for future alloy design and optimization.展开更多
The helium bubbles induced by 14 MeV neutron irradiation can cause intergranular fractures in reduced activation ferritic martensitic steel,which is a candidate structural material for fusion reactors.In order to eluc...The helium bubbles induced by 14 MeV neutron irradiation can cause intergranular fractures in reduced activation ferritic martensitic steel,which is a candidate structural material for fusion reactors.In order to elucidate the susceptibility of different grain boundaries(GBs)to helium-induced embrittlement,the tensile fracture processes of 10 types of GBs with and without helium bubbles in body-centered cubic(bcc)iron at the relevant service temperature of 600 K were investigated via molecular dynamics methods.The results indicate that in the absence of helium bubbles,the GBs studied here can be classified into two distinct categories:brittle GBs and ductile GBs.The atomic scale analysis shows that the plastic deformation of ductile GB at high temperatures originates from complex plastic deformation mechanisms,including the Bain/Burgers path phase transition and deformation twinning,in which the Bain path phase transition is the most dominant plastic deformation mechanism.However,the presence of helium bubbles severely inhibits the plastic deformation channels of the GBs,resulting in a significant decrease in elongation at fractures.For bubble-decorated GBs,the ultimate tensile strength increases with the increase in the misorientation angle.Interestingly,the coherent twin boundary∑3{112}was found to maintain relatively high fracture strength and maximum failure strain under the influence of helium bubbles.展开更多
Bismuth-based catalysts are highly promising for the electrochemical carbon dioxide reduction reaction(eCO_(2)RR)to formate product.However,achieving high activity and selectivity towards formate and ensuring long-ter...Bismuth-based catalysts are highly promising for the electrochemical carbon dioxide reduction reaction(eCO_(2)RR)to formate product.However,achieving high activity and selectivity towards formate and ensuring long-term stability remains challenging.This work reports the oxygen plasma inducing strategy to construct the abundant grain boundaries of Bi/BiO_x on ultrathin two-dimensional Bi nanosheets.The oxygen plasma-treated Bi nanosheet(OP-Bi)exhibits over 90%Faradaic efficiency(FE)for formate at a wide potential range from-0.5 to-1.1 V,and maintains a great stability catalytic performance without significant decay over 30 h in flow cell.Moreover,membrane electrode assembly(MEA)device with OPBi as catalyst sustains the robust current density of 100 mA cm^(-2)over 50 h,maintaining a formate FE above 90%.In addition,rechargeable Zn-CO_(2)battery presents the peak power density of1.22 mW cm^(-2)with OP-Bi as bifunctional catalyst.The mechanism experiments demonstrate that the high-density grain boundaries of OP-Bi provide more exposed active sites,faster electron transfer capacity,and the stronger intrinsic activity of Bi atoms.In situ spectroscopy and theo retical calculations further elucidate that the unsaturated Bi coordination atoms between the grain boundaries can effectively activate CO_(2)molecules through elongating the C-O bond,and reducing the formation energy barrier of the key intermediate(^(*)OCOH),thereby enhancing the catalytic performance of eCO_(2)RR to formate product.展开更多
From a practical point of view,grain structure heterogeneities are key parameters that control the rock response and still remains a challenge to incorporate in a quantitative manner.One of the less discussed topics i...From a practical point of view,grain structure heterogeneities are key parameters that control the rock response and still remains a challenge to incorporate in a quantitative manner.One of the less discussed topics in the context of the grain-based model(GBM)in the particle flow code(PFC)is the contact heterogeneities and the appropriate contact model to mimic the grain boundary behavior.Generally,the smooth joint(SJ)model and linear parallel bond(LPB)model are used to simulate the grain boundary behavior.However,the literature does not document the suitability of different models for specific problems.Another challenge in implementing GBM in PFC is that only a single bonding parameter is used at the grain boundaries.The aim of this study is to investigate the responses of a laboratory-scale specimen with SJ and LPB models,considering grain boundary heterogeneous and homogeneous contact parameters.Uniaxial and biaxial compression tests are performed to calibrate the response of Creighton granite.The stressestrain curves,volumetric dilation,inter-crack(crack in the grain boundary),and intra-crack(crack within the grain)development,and failure patterns associated with different contact models are examined.It was found that both the SJ and LPB models can reproduce the pre-peak behavior observed for a granitic rock type.However,the LPB model is unable to reproduce the post-peak behavior.Due to the large interlocking effect originating from the balls in contact and the ball size in the LPB model,local dilation is induced at the grain boundaries.This overestimates the volumetric dilation and residual shear strength.The LPB model tends to result in discontinuous inter-cracks and stress localization in the rock specimen,resulting in fine fragments at the rock surface during failure.展开更多
The observations of grain-boundary segregation of Bi in Cu bicrystals were analyzed. According to equilibrium grain boundary segregation (EGS) model and non-equilibrium grain-boundary segregation (NGS) model, resp...The observations of grain-boundary segregation of Bi in Cu bicrystals were analyzed. According to equilibrium grain boundary segregation (EGS) model and non-equilibrium grain-boundary segregation (NGS) model, respectively, the segregation kinetics of isothermal annealing at 500 °C and that of isochronal annealing for 24 h of Bi in Cu bicrystals were investigated. By qualitative analysis and quantitative analysis, it is concluded that the grain-boundary segregation of Bi agrees well with the theory of NGS. Based on the kinetics model of NGS, some parameters that are useful to predicting and controlling the Bi-induced embrittlement in Cu alloys are calculated as follows:the diffusion coefficient of Bi-vacancy complexes Dc=7.8×10^-5exp[-1.46/(kT)];the apparent diffusion coefficient of Bi atoms Di^A=7.66×10^at+bexp[–1.76/(kT)], where a=8.45×10^-8 and b=-13.37.展开更多
In recent years, perovskite solar cells(PSCs) have propelled into the limelight owing to rapid development of efficiency;however, the abundant defects at the perovskite grain boundaries result in unwanted energy loss ...In recent years, perovskite solar cells(PSCs) have propelled into the limelight owing to rapid development of efficiency;however, the abundant defects at the perovskite grain boundaries result in unwanted energy loss and structural degradation. Here, the grain boundaries of perovskite polycrystalline films have been found to act as nanocapillaries for capturing perovskite quantum dots(PQDs), which enable the conformal assemble of PQDs at the top interspace between perovskite grains. The existence of PQDs passivated the surface defects, optimized the interfacial band alignments, and ultimately improved the power conversion efficiency from 19.27% to 22.47% in inverted PSCs. Our findings open up the possibility of selective assembly and structural modulation of the perovskite nanostructures towards efficient and stable PSCs.展开更多
We study the vortex dynamics of the polycrystalline superconductors in the presence of both random point defects and the generated grain boundary(GB) networks with Voronoi diagram. The synergistic effect of adjacent G...We study the vortex dynamics of the polycrystalline superconductors in the presence of both random point defects and the generated grain boundary(GB) networks with Voronoi diagram. The synergistic effect of adjacent GBs on restricting the vortex motion in intragranular region is proposed and the corresponding intensity factor of the synergistic effect which characterizes the strength of the synergistic restriction of adjacent grain boundaries is also determined in the present work.The interconnected GBs offer easy-flow channels for vortices in addition to pinning effects on the vortices. The combined channels and the vortex flow patterns in the superconducting film are analyzed in detail from molecular dynamics simulations. Furthermore, it is discovered that the critical current increases with the decrease of magnetic field intensity,temperature, and the average grain size. The large number of vortices results in the enhanced repulsive interaction forcing the vortices to move out from the GBs. The thermal depinning from GBs leads to the lower Lorentz force range. The increase of the grain size causes the number of GBs to decrease. In summary, these effects leads the critical current to become a decreasing function of magnetic field, temperature, and grain size.展开更多
Introducing the stress distribution near grain boundaries to improve the dislocation pileup model for the Halt-Petch (H-P) relation, the continuous distribution of dislocations in the pileup could be solved by means o...Introducing the stress distribution near grain boundaries to improve the dislocation pileup model for the Halt-Petch (H-P) relation, the continuous distribution of dislocations in the pileup could be solved by means of Tschebysheff polynomials for the Hilbert transformation. An analytical formula of the stress intensity factor for the dislocation pileup is obtained. The reverse H-P relation may be explained by the modified dislocation-pileup-model.展开更多
The development of non-equilibrium segregation of boron at grain boundaries in Fe-4 0%Ni alloy during continuous cooling process was experimentally observed with boron Particle Tracking Autoradiography (PTA) and Trans...The development of non-equilibrium segregation of boron at grain boundaries in Fe-4 0%Ni alloy during continuous cooling process was experimentally observed with boron Particle Tracking Autoradiography (PTA) and Transmission Electron Microscopy (TEM,). The samples with 10ppm boron were cooled at 2℃/s to 1040, 980, 920, 860, 780 and 640℃ respectively after pre-heat treatment of 1150℃ for 15mm with a Gleeble-1500 heat simulating machine, then water quenched to room temperature. The width of segregation layer and boron depletion zone, rich factor and other parameters were measured by a special image analysis system. The experimental results of PTA show that the grain boundary segregation of boron during cooling process is a dynamic process and the development of the non-equilibrium segregation experiences three stages: first increases rapidly from 1150 to 1040℃, then gently from 1040 to 860℃, and rapidly again from 860℃ to 640℃. The width of boron depletion zone increases from about 11μm at 1040℃ to 26μm at 640℃. TEM observation shows that boron precipitates exist at grain boundaries when the samples are cooled to below 860℃. The experimental phenomena are briefly discussed.展开更多
A grain boundary diffusion(GBD)process with Pr_(80-x)Al_(x)Cu_(20)(x=0,10,15,20)low melting point alloys was applied to commercial 42M sintered Nd–Fe–B magnets.The best coercivity enhancement of a diffused magnet wa...A grain boundary diffusion(GBD)process with Pr_(80-x)Al_(x)Cu_(20)(x=0,10,15,20)low melting point alloys was applied to commercial 42M sintered Nd–Fe–B magnets.The best coercivity enhancement of a diffused magnet was for the Pr_(65)Al_(15)Cu_(20)GBD magnet,from 16.38 kOe to 22.38 kOe.Microstructural investigations indicated that increase in the Al content in the diffusion source can form a continuous grain boundary(GB)phase,optimizing the microstructure to enhance the coercivity.The coercivity enhancement is mainly due to the formation of a continuous GB phase to separate the main phase grains.Exchange decoupling between the adjacent main phase grains is enhanced after the GBD process.Meanwhile,the introduction of Al can effectively promote the infiltration of Pr into the magnet,which increases the diffusion rate of rare-earth elements within a certain range.This work provides a feasible method to enhance coercivity and reduce the use of rare-earth resources by partial replacement of rare-earth elements with non-rare-earth elements in the diffusion source.展开更多
The crystal plasticity finite element method(CPFEM)is widely used to explore the microscopic mechanical behavior of materials and understand the deformation mechanism at the grain-level.However,few CPFEM simulation st...The crystal plasticity finite element method(CPFEM)is widely used to explore the microscopic mechanical behavior of materials and understand the deformation mechanism at the grain-level.However,few CPFEM simulation studies have been carried out to analyze the nanoindentation deformation mechanism of polycrystalline materials at the microscale level.In this study,a three-dimensional CPFEM-based nanoindentation simulation is performed on an Inconel 718 polycrystalline material to examine the influence of different crystallographic parameters on nanoindentation behavior.A representative volume element model is developed to calibrate the crystal plastic constitutive parameters by comparing the stress-strain data with the experimental results.The indentation force-displacement curves,stress distributions,and pile-up patterns are obtained by CPFEM simulation.The results show that the crystallographic orientation and grain boundary have little influence on the force-displacement curves of the nanoindentation,but significantly influence the local stress distributions and shape of the pile-up patterns.As the difference in crystallographic orientation between grains increases,changes in the pile-up patterns and stress distributions caused by this effect become more significant.In addition,the simulation results reveal that the existence of grain boundaries affects the continuity of the stress distribution.The obstruction on the continuity of stress distribution increases as the grain boundary angle increases.This research demonstrates that the proposed CPFEM model can well describe the microscopic compressive deformation behaviors of Inconel 718 under nanoindentation.展开更多
As the channel for grain boundary diffusion(GBD)in Nd–Fe–B magnets,grain boundary(GB)phases have a very important effect on GBD.As doping elements that are commonly used to regulate the GB phases in Nd–Fe–B sinter...As the channel for grain boundary diffusion(GBD)in Nd–Fe–B magnets,grain boundary(GB)phases have a very important effect on GBD.As doping elements that are commonly used to regulate the GB phases in Nd–Fe–B sintered magnets,the influences of Ga and Zr on GBD were investigated in this work.The results show that the Zr-doped magnet has the highest coercivity increment(7.97 kOe)by GBD,which is almost twice that of the Ga-doped magnet(4.32 kOe)and the magnet without Ga and Zr(3.24 kOe).Microstructure analysis shows that ZrB_(2)formed in the Zr-doped magnet plays a key role in increasing the diffusion depth.A continuous diffusion channel in the magnet can form because of the presence of ZrB_(2).ZrB_(2)can also increase the defect concentration in GB phases,which can facilitate GBD.Although Ga can also improve the diffusion depth,its effect is not very obvious.The micromagnetic simulation based on the experimental results also proves that the distribution of Tb in the Zr-doped magnet after GBD is beneficial to coercivity.This study reveals that the doping elements Ga and Zr in Nd–Fe–B play an important role in GBD,and could provide a new perspective for researchers to improve the effects of GBD.展开更多
Long-term permeability experiments have indicated that sorption-induced swelling can switch from internal to bulk depending on the evolutive sorption status.However,this sorption swelling switch mechanism has not been...Long-term permeability experiments have indicated that sorption-induced swelling can switch from internal to bulk depending on the evolutive sorption status.However,this sorption swelling switch mechanism has not been considered in current analytical permeability models.This study introduces a normalized sorption non-equilibrium index(SNEI)to characterize the sorption status,quantify the dynamical variations of matrix swelling accumulation and internal swelling partition,and formulate the sorption swelling switch model.The incorporation of this index into the extended total effective stress concept leads to an analytical transient coal permeability model.Model results show that the sorption swelling switch itself results in the permeability switch under stress-constrained conditions,while the confined bulk swelling suppresses the permeability recovery to the continuous reduction under displacement-constrained conditions.Model verifications show that current experimental observations correspond to the early stages of the transient process,and they could be extended to the whole process with these models.This study demonstrates the importance of the sorption swelling switch in determining permeability evolution using simple boundary conditions.It provides new insights into experimentally revealing the sorption swelling switch in the future,and underscores the requirement of a rigorous model for complex coupled processes in large-scale coal seams.展开更多
In consideration of the local equilibrium among vacancies,solute atoms and vacancy-solute atom complexes and the influence of equilibrium grain boundary segregation,theoretical dy- namic formulas for non-equilibrium g...In consideration of the local equilibrium among vacancies,solute atoms and vacancy-solute atom complexes and the influence of equilibrium grain boundary segregation,theoretical dy- namic formulas for non-equilibrium grain boundary segregation of solute have been derived on the basis of the vacancy-dragging mechanism.Theoretical calculation by computer has been carried out for the non-equilibrium segregation of boron to austenitic grain boundaries during isothermal holding and continuous cooling after heating at high temperatures.The re- suits agree well with those obtained from experiments.展开更多
An experimental study and computer simulation on non-equilibriumgrain-boundary segregation kinetics and the critical time for phosphorus in 12CrlMoV steel (which isused in steam pipeline of ships) are put forward in t...An experimental study and computer simulation on non-equilibriumgrain-boundary segregation kinetics and the critical time for phosphorus in 12CrlMoV steel (which isused in steam pipeline of ships) are put forward in this paper. The segregation level ofphosphorus with solution temperature 1 050 ℃ at the isothermal holding temperature of 5401 , havebeen measured at grain-boundaries. A non-equilibrium grain-boundary segregation kinetics curve ofphosphorus is given. The critical time for phosphorus non-equilibrium grain-boundary segregation isabout 500h at 540 ℃ for the experimental steel. When the holding time is longer than 1 500 h ,non-equilibrium segregation disappears and the level of segregation reaches full equilibrium. Thesimulation using the kinetic equations of non-equilibrium grain-boundary segregation is in goodaccordance with the experimental observation for phosphorus in steel 12Crl MoV. The non-equilibriumgrain-boundary segregation kinetic model is therefore proved.展开更多
基金This work was financially supported by the Projects of Development of the State Key Fundamental Research(National 973 Project)(No.G19980601507).]
文摘The dynamic process of non-equilibrium grain boundary segregation of traceboron in Fe-40 percent Ni alloy during cooling and the effect of cooling rate were investigated byboron tracking autoradiography technique. The results indicate that during cooling process, theamount of segregated boron on grain boundary firstly increases fast, then enters a comparativelyeven increasing stage and increases rapidly again at the third stage. The details of each stagevaried with cooling rate are explained. When the segregation develops to a certain degree, thesegregated boron atoms transform from solute status to precipitate status.
基金supported by the National Natural Science Foundation of China(Nos.12175231 and 11805131),Anhui Natural Science Foundation of China(No.2108085J05)Projects of International Cooperation and Exchanges NSFC(No.51111140389)the Collaborative Innovation Program of the Hefei Science Center,CAS(Nos.2021HSC-CIP020 and 2022HSCCIP009).
文摘Ferritic/martensitic(F/M)steel is widely used as a structural material in thermal and nuclear power plants.However,it is susceptible to intergranular damage,which is a critical issue,under service conditions.In this study,to improve the resistance to intergranular damage of F/M steel,a thermomechanical process(TMP)was employed to achieve a grain boundary engineering(GBE)microstructure in F/M steel P92.The TMP,including cold-rolling thickness reduction of 6%,9%,and 12%,followed by austenitization at 1323 K for 40 min and tempering at 1053 K for 45 min,was applied to the as-received(AR)P92 steel.The prior austenite grain(PAG)size,prior austenite grain boundary character distribution(GBCD),and connectivity of prior austenite grain boundaries(PAGBs)were investigated.Compared to the AR specimen,the PAG size did not change significantly.The fraction of coincident site lattice boundaries(CSLBs,3≤Σ≤29)and Σ3^(n) boundaries along PAGBs decreased with increasing reduction ratio because the recrystallization fraction increased with increasing reduction ratio.The PAGB connectivity of the 6%deformed specimen slightly deteriorated compared with that of the AR specimen.Moreover,potentiodynamic polarization studies revealed that the intergranular damage resistance of the studied steel could be improved by increasing the fraction of CSLBs along the PAGBs,indicating that the TMP,which involves low deformation,could enhance the intergranular damage resistance.
基金supported by National Key Research and Development Program of China(No.2021YFB3400800)National Natural Science Foundation of China(Grant No.52271136,51901177)Natural Science Foundation of Shaanxi Province(No.2021JC-06,2019TD-020).
文摘Grain boundaries(GBs)play a crucial role on the structural stability and mechanical properties of Cu and its alloys.In this work,molecular dynamics(MD)simulations are employed to study the effects of Fe solutes on the formation energy,excess volume,dislocations and melting behaviors of GBs in CuFe alloys.It is illustrated that Fe solute affects the structural stability of Cu GBs substantially,the formation energy of GBs is reduced,but the thickness and melting point of GBs are increased,that is,the structural stability of Cu GBs is significantly improved owing to the Fe solutes.A strong scaling law exists between the formation energy,excess volume,thickness and melting point of GBs.Therefore,Fe solid solute plays an important role in the characteristics of GBs in bi-crystal Cu.
基金supported by the National Key Research and Development Program of China under Grant No.2023YFB3712401the National Natural Science Foundation of China under Grant Nos.12102254 and 12327802.
文摘The experimental results in previous studies have indicated that during the ductile fracture of pure metals,vacancies aggregate and form voids at grain boundaries.However,the physical mechanism underlying this phenomenon remains not fully understood.This study derives the equilibrium distribution of vacancies analytically by following thermodynamics and the micromechanics of crystal defects.This derivation suggests that vacancies cluster in regions under hydrostatic compression to minimize the elastic strain energy.Subsequently,a finite element model is developed for examining more general scenarios of interaction between vacancies and grain boundaries.This model is first verified and validated through comparison with some available analytical solutions,demonstrating consistency between finite element simulation results and analytical solutions within a specified numerical accuracy.A systematic numerical study is then conducted to investigate the mechanism that might govern the micromechanical interaction between grain boundaries and the profuse vacancies typically generated during plastic deformation.The simulation results indicate that the reduction in total elastic strain energy can indeed drive vacancies toward grain boundaries,potentially facilitating void nucleation in ductile fracture.
基金supported by the U.S.Department of Energy,Office of Basic Energy Sciences,Division of Materials Sciences and Engineering under Award#DE-SC0008637 as part of the Center for PRedictive Integrated Materials Science(PRISMS Center)at the University of Michigan。
文摘In situ tensile testing in a scanning electron microscope(SEM)in conjunction with high-resolution electron backscatter diffraction(HR-EBSD)under load was used to characterize the evolution of geometrically necessary dislocation(GND)densities at individual grain boundaries as a function of applied strain in a polycrystalline Mg-4Al alloy.The increase in GND density was investigated at plastic strains of 0%,0.6%,2.2%,3.3% from the area including 76 grains and correlated with(i)geometric compatibility between slip systems across grain boundaries,and(ii)plastic incompatibility.We develop expressions for the grain boundary GND density evolution as a function of plastic strain and plastic incompatibility,from which uniaxial tensile stress-strain response of polycrystalline Mg-4Al are computed and compared with experimental measurement.The findings in this study contribute to understanding the mechanisms governing the strain hardening response of single-phase polycrystalline alloys and more reliable prediction of mechanical behaviors in diverse microstructures.
基金the support of the National Natural Science Foundation of China(52071093 and 51871069)the Natural Science Foundation of Heilongjiang Province of China(LH2023E059)+1 种基金the Fundamental Research Program of Shenzhen Science and Technology Innovation Commission(JCYJ20210324131405015)PolyU Grant(1-BBR1)。
文摘Low-alloyed magnesium(Mg)alloys have emerged as one of the most promising candidates for lightweight materials.However,their further application potential has been hampered by limitations such as low strength,poor plasticity at room temperature,and unsatisfactory formability.To address these challenges,grain refinement and grain structure control have been identified as crucial factors to achieving high performance in low-alloyed Mg alloys.An effective way for regulating grain structure is through grain boundary(GB)segregation.This review presents a comprehensive summary of the distribution criteria of segregated atoms and the effects of solute segregation on grain size and growth in Mg alloys.The analysis encompasses both single element segregation and multi-element co-segregation behavior,considering coherent interfaces and incoherent interfaces.Furthermore,we introduce the high mechanical performance low-alloyed wrought Mg alloys that utilize GB segregation and analyze the potential impact mechanisms through which GB segregation influences materials properties.Drawing upon these studies,we propose strategies for the design of high mechanical performance Mg alloys with desirable properties,including high strength,excellent ductility,and good formability,achieved through the implementation of GB segregation.The findings of this review contribute to advancing the understanding of grain boundary engineering in Mg alloys and provide valuable insights for future alloy design and optimization.
基金supported by the National Natural Science Foundation of China(Nos.12175231 and 11805131)Anhui Natural Science Foundation of China(No.2108085J05)+1 种基金the National Key Research and Development Plan of China(No.2018YFE0307101)the Collaborative Innovation Program of the Hefei Science Center,CAS(Nos.2021HSC-CIP020 and 2022HSC-CIP009)。
文摘The helium bubbles induced by 14 MeV neutron irradiation can cause intergranular fractures in reduced activation ferritic martensitic steel,which is a candidate structural material for fusion reactors.In order to elucidate the susceptibility of different grain boundaries(GBs)to helium-induced embrittlement,the tensile fracture processes of 10 types of GBs with and without helium bubbles in body-centered cubic(bcc)iron at the relevant service temperature of 600 K were investigated via molecular dynamics methods.The results indicate that in the absence of helium bubbles,the GBs studied here can be classified into two distinct categories:brittle GBs and ductile GBs.The atomic scale analysis shows that the plastic deformation of ductile GB at high temperatures originates from complex plastic deformation mechanisms,including the Bain/Burgers path phase transition and deformation twinning,in which the Bain path phase transition is the most dominant plastic deformation mechanism.However,the presence of helium bubbles severely inhibits the plastic deformation channels of the GBs,resulting in a significant decrease in elongation at fractures.For bubble-decorated GBs,the ultimate tensile strength increases with the increase in the misorientation angle.Interestingly,the coherent twin boundary∑3{112}was found to maintain relatively high fracture strength and maximum failure strain under the influence of helium bubbles.
基金supported by the Hainan Province Science and Technology Special Fund(ZDYF2024SHFZ074,ZDYF2024SHFZ072,ZDYF2022SHFZ299)the National Natural Science Foundation of China(22109035,22202053,52164028,52274297,22309037)+4 种基金the Start-up Research Foundation of Hainan University(KYQD(ZR)-20008,20083,20084,21125,23035)the collaborative Innovation Center of Marine Science and Technology,Hainan University(XTCX2022HYC04,XTCX2022HYC05)the Innovative Research Projects for Graduate Students of Hainan Province(Qhyb2022-89,Qhyb2022-87,Qhys2022-174)the Scientific Research Program Funded by Shaanxi Provincial Education Department(Program No.23JK0439)the specific research fund of The Innovation Platform for Academicians of Hainan Province(YSPTZX202315)。
文摘Bismuth-based catalysts are highly promising for the electrochemical carbon dioxide reduction reaction(eCO_(2)RR)to formate product.However,achieving high activity and selectivity towards formate and ensuring long-term stability remains challenging.This work reports the oxygen plasma inducing strategy to construct the abundant grain boundaries of Bi/BiO_x on ultrathin two-dimensional Bi nanosheets.The oxygen plasma-treated Bi nanosheet(OP-Bi)exhibits over 90%Faradaic efficiency(FE)for formate at a wide potential range from-0.5 to-1.1 V,and maintains a great stability catalytic performance without significant decay over 30 h in flow cell.Moreover,membrane electrode assembly(MEA)device with OPBi as catalyst sustains the robust current density of 100 mA cm^(-2)over 50 h,maintaining a formate FE above 90%.In addition,rechargeable Zn-CO_(2)battery presents the peak power density of1.22 mW cm^(-2)with OP-Bi as bifunctional catalyst.The mechanism experiments demonstrate that the high-density grain boundaries of OP-Bi provide more exposed active sites,faster electron transfer capacity,and the stronger intrinsic activity of Bi atoms.In situ spectroscopy and theo retical calculations further elucidate that the unsaturated Bi coordination atoms between the grain boundaries can effectively activate CO_(2)molecules through elongating the C-O bond,and reducing the formation energy barrier of the key intermediate(^(*)OCOH),thereby enhancing the catalytic performance of eCO_(2)RR to formate product.
基金Supports from the University Transportation Center for Underground Transportation Infrastructure(UTC-UTI)at the Colorado School of Mines for funding this research under Grant No.69A3551747118 from the US Department of Transportation(DOT)the Fundamental Research Funds for the Central Universities under Grant No.A0920502052401-210 are gratefully acknowledged.
文摘From a practical point of view,grain structure heterogeneities are key parameters that control the rock response and still remains a challenge to incorporate in a quantitative manner.One of the less discussed topics in the context of the grain-based model(GBM)in the particle flow code(PFC)is the contact heterogeneities and the appropriate contact model to mimic the grain boundary behavior.Generally,the smooth joint(SJ)model and linear parallel bond(LPB)model are used to simulate the grain boundary behavior.However,the literature does not document the suitability of different models for specific problems.Another challenge in implementing GBM in PFC is that only a single bonding parameter is used at the grain boundaries.The aim of this study is to investigate the responses of a laboratory-scale specimen with SJ and LPB models,considering grain boundary heterogeneous and homogeneous contact parameters.Uniaxial and biaxial compression tests are performed to calibrate the response of Creighton granite.The stressestrain curves,volumetric dilation,inter-crack(crack in the grain boundary),and intra-crack(crack within the grain)development,and failure patterns associated with different contact models are examined.It was found that both the SJ and LPB models can reproduce the pre-peak behavior observed for a granitic rock type.However,the LPB model is unable to reproduce the post-peak behavior.Due to the large interlocking effect originating from the balls in contact and the ball size in the LPB model,local dilation is induced at the grain boundaries.This overestimates the volumetric dilation and residual shear strength.The LPB model tends to result in discontinuous inter-cracks and stress localization in the rock specimen,resulting in fine fragments at the rock surface during failure.
基金Project(51001011)supported by the National Natural Science Foundation of ChinaProject(141043)supported by the Fok Ying-Tong Education Foundation,ChinaProject(FRF-TP-12-042A)supported by the Fundamental Research Funds for the Central Universities,China
文摘The observations of grain-boundary segregation of Bi in Cu bicrystals were analyzed. According to equilibrium grain boundary segregation (EGS) model and non-equilibrium grain-boundary segregation (NGS) model, respectively, the segregation kinetics of isothermal annealing at 500 °C and that of isochronal annealing for 24 h of Bi in Cu bicrystals were investigated. By qualitative analysis and quantitative analysis, it is concluded that the grain-boundary segregation of Bi agrees well with the theory of NGS. Based on the kinetics model of NGS, some parameters that are useful to predicting and controlling the Bi-induced embrittlement in Cu alloys are calculated as follows:the diffusion coefficient of Bi-vacancy complexes Dc=7.8×10^-5exp[-1.46/(kT)];the apparent diffusion coefficient of Bi atoms Di^A=7.66×10^at+bexp[–1.76/(kT)], where a=8.45×10^-8 and b=-13.37.
基金financially supported by the National Ten Thousand Talent Program for Young Top-notch Talentthe National Natural Science Fund for Excellent Young Scholars (52022030)+8 种基金the National Natural Science Foundation of China (51972111,52203330)the Shanghai Pilot Program for Basic Research(22TQ1400100-5)the “Dawn” Program of Shanghai Education Commission (22SG28)the Shanghai Municipal Natural Science Foundation (22ZR1418000)the Science and Technology Innovation Plan of Shanghai Science and Technology Commission(22YF1410000)the Postdoctoral Research Foundation of China(2021M701190)the Fundamental Research Funds for the Central Universities (JKM01221621, JKM01221678)the Major Science and Technology Projects of Inner Mongolia Autonomous Region(2021ZD0042)Shanghai Engineering Research Center of Hierarchical Nanomaterials (18DZ2252400)。
文摘In recent years, perovskite solar cells(PSCs) have propelled into the limelight owing to rapid development of efficiency;however, the abundant defects at the perovskite grain boundaries result in unwanted energy loss and structural degradation. Here, the grain boundaries of perovskite polycrystalline films have been found to act as nanocapillaries for capturing perovskite quantum dots(PQDs), which enable the conformal assemble of PQDs at the top interspace between perovskite grains. The existence of PQDs passivated the surface defects, optimized the interfacial band alignments, and ultimately improved the power conversion efficiency from 19.27% to 22.47% in inverted PSCs. Our findings open up the possibility of selective assembly and structural modulation of the perovskite nanostructures towards efficient and stable PSCs.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 12232005 and 12072101)。
文摘We study the vortex dynamics of the polycrystalline superconductors in the presence of both random point defects and the generated grain boundary(GB) networks with Voronoi diagram. The synergistic effect of adjacent GBs on restricting the vortex motion in intragranular region is proposed and the corresponding intensity factor of the synergistic effect which characterizes the strength of the synergistic restriction of adjacent grain boundaries is also determined in the present work.The interconnected GBs offer easy-flow channels for vortices in addition to pinning effects on the vortices. The combined channels and the vortex flow patterns in the superconducting film are analyzed in detail from molecular dynamics simulations. Furthermore, it is discovered that the critical current increases with the decrease of magnetic field intensity,temperature, and the average grain size. The large number of vortices results in the enhanced repulsive interaction forcing the vortices to move out from the GBs. The thermal depinning from GBs leads to the lower Lorentz force range. The increase of the grain size causes the number of GBs to decrease. In summary, these effects leads the critical current to become a decreasing function of magnetic field, temperature, and grain size.
文摘Introducing the stress distribution near grain boundaries to improve the dislocation pileup model for the Halt-Petch (H-P) relation, the continuous distribution of dislocations in the pileup could be solved by means of Tschebysheff polynomials for the Hilbert transformation. An analytical formula of the stress intensity factor for the dislocation pileup is obtained. The reverse H-P relation may be explained by the modified dislocation-pileup-model.
文摘The development of non-equilibrium segregation of boron at grain boundaries in Fe-4 0%Ni alloy during continuous cooling process was experimentally observed with boron Particle Tracking Autoradiography (PTA) and Transmission Electron Microscopy (TEM,). The samples with 10ppm boron were cooled at 2℃/s to 1040, 980, 920, 860, 780 and 640℃ respectively after pre-heat treatment of 1150℃ for 15mm with a Gleeble-1500 heat simulating machine, then water quenched to room temperature. The width of segregation layer and boron depletion zone, rich factor and other parameters were measured by a special image analysis system. The experimental results of PTA show that the grain boundary segregation of boron during cooling process is a dynamic process and the development of the non-equilibrium segregation experiences three stages: first increases rapidly from 1150 to 1040℃, then gently from 1040 to 860℃, and rapidly again from 860℃ to 640℃. The width of boron depletion zone increases from about 11μm at 1040℃ to 26μm at 640℃. TEM observation shows that boron precipitates exist at grain boundaries when the samples are cooled to below 860℃. The experimental phenomena are briefly discussed.
基金Project supported by the National Key Research and Development Program of China (Grant No.2021YFB3502802)Major Science and Technology Research and Development Project of Jiangxi Province,China (Grant No.20203ABC28W006)+2 种基金the Key Research and Development Program of Shandong Province,China (Grant No.2019JZZY010321)Major Project of“Science and Technology Innovation 2025”in Ningbo City (Grant No.2020Z046)the K.C.Wong Magna Fund in Ningbo University。
文摘A grain boundary diffusion(GBD)process with Pr_(80-x)Al_(x)Cu_(20)(x=0,10,15,20)low melting point alloys was applied to commercial 42M sintered Nd–Fe–B magnets.The best coercivity enhancement of a diffused magnet was for the Pr_(65)Al_(15)Cu_(20)GBD magnet,from 16.38 kOe to 22.38 kOe.Microstructural investigations indicated that increase in the Al content in the diffusion source can form a continuous grain boundary(GB)phase,optimizing the microstructure to enhance the coercivity.The coercivity enhancement is mainly due to the formation of a continuous GB phase to separate the main phase grains.Exchange decoupling between the adjacent main phase grains is enhanced after the GBD process.Meanwhile,the introduction of Al can effectively promote the infiltration of Pr into the magnet,which increases the diffusion rate of rare-earth elements within a certain range.This work provides a feasible method to enhance coercivity and reduce the use of rare-earth resources by partial replacement of rare-earth elements with non-rare-earth elements in the diffusion source.
基金Supported by National Natural Science Foundation of China(Grant Nos.52130511,52075174).
文摘The crystal plasticity finite element method(CPFEM)is widely used to explore the microscopic mechanical behavior of materials and understand the deformation mechanism at the grain-level.However,few CPFEM simulation studies have been carried out to analyze the nanoindentation deformation mechanism of polycrystalline materials at the microscale level.In this study,a three-dimensional CPFEM-based nanoindentation simulation is performed on an Inconel 718 polycrystalline material to examine the influence of different crystallographic parameters on nanoindentation behavior.A representative volume element model is developed to calibrate the crystal plastic constitutive parameters by comparing the stress-strain data with the experimental results.The indentation force-displacement curves,stress distributions,and pile-up patterns are obtained by CPFEM simulation.The results show that the crystallographic orientation and grain boundary have little influence on the force-displacement curves of the nanoindentation,but significantly influence the local stress distributions and shape of the pile-up patterns.As the difference in crystallographic orientation between grains increases,changes in the pile-up patterns and stress distributions caused by this effect become more significant.In addition,the simulation results reveal that the existence of grain boundaries affects the continuity of the stress distribution.The obstruction on the continuity of stress distribution increases as the grain boundary angle increases.This research demonstrates that the proposed CPFEM model can well describe the microscopic compressive deformation behaviors of Inconel 718 under nanoindentation.
基金Project supported by the National Natural Science Foundation of China(Grant No.52261037)self-deployed Projects of Ganjiang Innovation Academy,Chinese Academy of Sciences(Grant No.E055B002)+2 种基金the Project of Baotou City Science and Technology(Grant No.XM2022BT04)the Key Research Program of the Chinese Academy of Sciences(Grant No.ZDRW-CN-2021-3)the Key Research Project of Jiangxi Province(Grant No.20203ABC28W006)。
文摘As the channel for grain boundary diffusion(GBD)in Nd–Fe–B magnets,grain boundary(GB)phases have a very important effect on GBD.As doping elements that are commonly used to regulate the GB phases in Nd–Fe–B sintered magnets,the influences of Ga and Zr on GBD were investigated in this work.The results show that the Zr-doped magnet has the highest coercivity increment(7.97 kOe)by GBD,which is almost twice that of the Ga-doped magnet(4.32 kOe)and the magnet without Ga and Zr(3.24 kOe).Microstructure analysis shows that ZrB_(2)formed in the Zr-doped magnet plays a key role in increasing the diffusion depth.A continuous diffusion channel in the magnet can form because of the presence of ZrB_(2).ZrB_(2)can also increase the defect concentration in GB phases,which can facilitate GBD.Although Ga can also improve the diffusion depth,its effect is not very obvious.The micromagnetic simulation based on the experimental results also proves that the distribution of Tb in the Zr-doped magnet after GBD is beneficial to coercivity.This study reveals that the doping elements Ga and Zr in Nd–Fe–B play an important role in GBD,and could provide a new perspective for researchers to improve the effects of GBD.
基金supported by the Australian Research Council(Grant No.DP200101293)the National Natural Science Foundation of China(Grant No.42202286)the Zhejiang Collaborative Innovation Center for Prevention and Control of Mountain Geological Hazards(Grant No.PCMGH-2017-Z-02).
文摘Long-term permeability experiments have indicated that sorption-induced swelling can switch from internal to bulk depending on the evolutive sorption status.However,this sorption swelling switch mechanism has not been considered in current analytical permeability models.This study introduces a normalized sorption non-equilibrium index(SNEI)to characterize the sorption status,quantify the dynamical variations of matrix swelling accumulation and internal swelling partition,and formulate the sorption swelling switch model.The incorporation of this index into the extended total effective stress concept leads to an analytical transient coal permeability model.Model results show that the sorption swelling switch itself results in the permeability switch under stress-constrained conditions,while the confined bulk swelling suppresses the permeability recovery to the continuous reduction under displacement-constrained conditions.Model verifications show that current experimental observations correspond to the early stages of the transient process,and they could be extended to the whole process with these models.This study demonstrates the importance of the sorption swelling switch in determining permeability evolution using simple boundary conditions.It provides new insights into experimentally revealing the sorption swelling switch in the future,and underscores the requirement of a rigorous model for complex coupled processes in large-scale coal seams.
文摘In consideration of the local equilibrium among vacancies,solute atoms and vacancy-solute atom complexes and the influence of equilibrium grain boundary segregation,theoretical dy- namic formulas for non-equilibrium grain boundary segregation of solute have been derived on the basis of the vacancy-dragging mechanism.Theoretical calculation by computer has been carried out for the non-equilibrium segregation of boron to austenitic grain boundaries during isothermal holding and continuous cooling after heating at high temperatures.The re- suits agree well with those obtained from experiments.
文摘An experimental study and computer simulation on non-equilibriumgrain-boundary segregation kinetics and the critical time for phosphorus in 12CrlMoV steel (which isused in steam pipeline of ships) are put forward in this paper. The segregation level ofphosphorus with solution temperature 1 050 ℃ at the isothermal holding temperature of 5401 , havebeen measured at grain-boundaries. A non-equilibrium grain-boundary segregation kinetics curve ofphosphorus is given. The critical time for phosphorus non-equilibrium grain-boundary segregation isabout 500h at 540 ℃ for the experimental steel. When the holding time is longer than 1 500 h ,non-equilibrium segregation disappears and the level of segregation reaches full equilibrium. Thesimulation using the kinetic equations of non-equilibrium grain-boundary segregation is in goodaccordance with the experimental observation for phosphorus in steel 12Crl MoV. The non-equilibriumgrain-boundary segregation kinetic model is therefore proved.