Ordering and atom clustering in aging binary Al-Li alloy has been investigated by computer simulation through calculating the long range order (Iro.) parameter and composition deviation order parameter from single-sit...Ordering and atom clustering in aging binary Al-Li alloy has been investigated by computer simulation through calculating the long range order (Iro.) parameter and composition deviation order parameter from single-site occupation probabilities of Li atom. The results show that when the alloy lies in metastable region in the phase diagram ordering and atom clustering occur simultaneously. As the composition of the alloy increases ordering occurs earlier than atom clustering gradually. When the alloy lies in instable region atom clustering takes place after the congruent ordering completes. It has also been found that the incubation period of the phase transformation is shortened as the composition increases.展开更多
The short-range ordering(SRO)structure has been considered as a toughening method to improve the mechanical properties of high-entropy alloys(HEAs).However,the strengthening mechanism of the SRO structures on the HEAs...The short-range ordering(SRO)structure has been considered as a toughening method to improve the mechanical properties of high-entropy alloys(HEAs).However,the strengthening mechanism of the SRO structures on the HEAs still needs to be further revealed.Here,the effect of element distribution,Al content,crack orientation,temperature,and strain rate on the crack propagation behavior of the AlxFeCoCrNi HEAs are investigated using Monte Carlo(MC)/molecular dynamics(MD)simulation methods.Two HEA models are considered,one with five elements randomly distributed in the alloys,i.e.RSS_HEAs,and the other presenting SRO structure in the alloys,namely SRO_HEAs.The results show that Al atoms play a decisive role in the SRO degree of the HEA.The higher the Al content,the greater the SRO degree of the HEA,and the stronger the resistance of the SRO structure to crack propagation in the alloys.The results indicate that the reinforcement effect of the SRO structure in the model with the(111)[110]crack is more significant than that with the(111)[110]crack.The results show that the crack length of the alloys at maximum strain does not monotonically increase with temperature,but rather exhibits a turning point at the temperature of 400 K.When the temperature is below 400 K,the crack length of the alloys increases with the increase of temperature,while above 400 K,the opposite trend appears.In addition,the results indicate that the crack length of the alloys decreases with increasing strain rate under the same strain.展开更多
The atomic configuration of chemical short-range order (CSRO) for the Zr-base metallic glasses was investigated by using nano-diffraction and high resolution transmission electronic microscopy (HRTEM) technology with...The atomic configuration of chemical short-range order (CSRO) for the Zr-base metallic glasses was investigated by using nano-diffraction and high resolution transmission electronic microscopy (HRTEM) technology with a beam size of 0.5 nm. It is il- lustrated that the pattern of atomic configuration of CSRO might have various compound counterparts because of the chemical inter- action of bonding atoms. Some atomic configuration of MCSRO is similar to the icosahedral structure with 10-fold symmetry of very weak spots. In deed, the nano-beam technology could clearly detect the evolution of atomic configuration in nanometer scale during the transformation from the metallic melt to the primary crystallization. The local atomic configuration of CSRO is also investigated by molecular dynamics simulation (MD) for the Zr2Ni compound in a wider temperature range. The CSRO in the melt could be pic- torially demonstrated as distorted coordination polyhedron of the compound structure and/or the structure similar to cubo-octahedron analogs. The MD simulation illustrates that the atomic packing of long-range order disappears just above the melting point, but the chemical interaction of bonding atoms still exists that leads to form the various CSRO with the atomic configuration similar to stable or metastable unit cell of Zr2Ni compound. The icosahedral polyhedron became more abundance as the overheating temperature was raised.展开更多
A series of TiAl+Nb alloys with various Nb contents has been employed to explore phase relationship and the evolution of microstructure.A new ordered γ derivative (γ1) has been observed in the alloy containing 20 at...A series of TiAl+Nb alloys with various Nb contents has been employed to explore phase relationship and the evolution of microstructure.A new ordered γ derivative (γ1) has been observed in the alloy containing 20 at% Nb.The additional diffraction spots added to the diffraction pattern of L10 (TiAl) structure have been found in the alloy containing Nb up to 11 at% in terms of further ordering.The transformation from L10 (TiAl) structure to the further ordering phase,γ1,is a continuous ordering process with the substitution of Nb atoms for Ti atoms in alloys with over-stoichiometric Al content of TiAl.The possible transformtion characterzation has been discussed.展开更多
Nanograined(NG)materials often suffer from low thermal stability owing to the high volume fraction of grain boundaries(GBs).Herein,we investigate the possibility of utilizing local chemical ordering(LCO)for improving ...Nanograined(NG)materials often suffer from low thermal stability owing to the high volume fraction of grain boundaries(GBs).Herein,we investigate the possibility of utilizing local chemical ordering(LCO)for improving the thermal stability of NG FeCoNiCrMn highentropy alloys(HE As).NG HE As with two different grain sizes were considered.Tensile tests and creep test simulations were then performed to reveal the influence of LCO on the mechanical properties and thermal stability of NG HE As.After performing hybrid molecular dynamics and Monte Carlo simulations,Cr atoms were found to accumulate at GBs.By analyzing the atomic structure evolution during the deformation process,we found that the formation of LCO effectively stabilized the GBs and inhibited GB movement.In addition,dislocation nucleation from GBs and dislocation movement was also hindered.The inhibiting effect of LCO on GB movement and dislocation activity is more prominent than in the NG model with smaller grain sizes.The current simulation results suggest a possible strategy for enhancing the thermal stability of NG HEAs for service in a high-temperature environment.展开更多
Multi-principal element alloys(MPEAs)have attracted much attention as future nuclear materials due to their extraordinary radiation resistances.In this work,we have elucidated the development of local chemical orderin...Multi-principal element alloys(MPEAs)have attracted much attention as future nuclear materials due to their extraordinary radiation resistances.In this work,we have elucidated the development of local chemical orderings(LCOs)and their influences on radiation damage behavior in the typical CrFeNi MPEA by hybrid-molecular dynamics and Monte Carlo simulations.It was found that considerable LCOs consist-ing of the Cr-Cr and Ni-Fe short-range orders existed in the ordered configuration with optimized system energy.Through modeling the accumulation cascades up to 1000 recoils,we revealed that the size of de-fect clusters and dislocation loops is smaller in the ordered configuration than those in the random one,although the former formed more Frenkel pairs(i.e.,self-interstitials and vacancies).In addition,the dis-tribution of dislocation loops is relatively more dispersed in the ordered configuration,and the stair-rod dislocations related to irradiation swelling are also smaller,implying that the existence of LCOs is con-ducive to enhancing radiation damage tolerance.To understand the underlying mechanism,the effects of LCOs on the formation and evolution of defects and radiation resistance were discussed from the aspects of atomic bonding,migration path,and energy of defect diffusion,which provides theoretical guidance for the design of MPEAs with enhanced radiation resistance.展开更多
The atomic scale computer simulation for initial precipitation mechanism of Ni75Al6V19 alloy was carried out for the first time by employing the microscopic diffusion equation. The initial precipitation process was in...The atomic scale computer simulation for initial precipitation mechanism of Ni75Al6V19 alloy was carried out for the first time by employing the microscopic diffusion equation. The initial precipitation process was invest igated throughsimulating the atomic pictures and calculating the order parameters of the two kinds of ordered phases. Simulationresults show that the γ′ordered phase precipitated earlier than θ ordered phase by congruent ordering+spinodal decomposition mechanism and thus produced a nonstoicheometric γ′ single ordered phase. Then, the nonstoichiometricθ phase precipitated by a non-classical nucleation and growth mechanism at the APBS of γ′ phase.展开更多
CrCoNi medium entropy alloy(MEA)fabricated by laser powder bed fusion(LPBF)benefits from its distinctive hierarchical microstructure and has great potential as a structural material.However,while the intriguing chemic...CrCoNi medium entropy alloy(MEA)fabricated by laser powder bed fusion(LPBF)benefits from its distinctive hierarchical microstructure and has great potential as a structural material.However,while the intriguing chemical short-range order(CSRO)widely exists in high/medium entropy alloys,its formation in the LPBF-built samples still lacks enough understanding.In this study,we verified its existence by fine transmission electron microscopy characterizations and utilized hybrid Monte Carlo/molecular dynamics simulations to investigate the features and effects of CSRO in LPBF-built CrCoNi MEA(AM model).Results showed that the CSRO fraction and the stacking fault energy of the AM model lie between those of the well-annealed and random solid solution counterparts.Among these models,the AM model exhibited the best strain hardening ability due to its highest capability to generate and store sessile dislocations.The results agreed well with existing data and provide guidance to the future development of LPBF-built CrCoNi MEA.展开更多
A larger-scale Mg70Zn30 alloy system including 100000 atoms has been simulated by using the molecular dynamics method to investigate the icosahedral medium-range order （IMRO） formed in the MgToZn30 metallic glass. I...A larger-scale Mg70Zn30 alloy system including 100000 atoms has been simulated by using the molecular dynamics method to investigate the icosahedral medium-range order （IMRO） formed in the MgToZn30 metallic glass. It is found that the simulated pair distribution function of Mg70Zn30 metallic glass is in good agreement with the experimental results. The glass transition temperature Tg is near 450 K under the cooling rate of 1×10^12 K/s. The icosahedral local structures play a critical role in the formation of metallic glass, and they are the dominant local configurations in the Mg70Zn30 metallic glass. The IMRO in the Mg70Zn30 metallic glass is characterized by certain types of extended icosahedral clusters combined by intercross-sharing atoms in the form of chains or dendrites. The size distributions of these IMRO clusters present a magic number sequence of 19, 23, 25, 27, 29, 31, 33, 35, 37, 39,..., and the magic clusters can be classified into three types according to their compactness. The IMRO clusters grow rapidly in a low-dimensional way with cooling, but this growth is limited near Tg.展开更多
A new second-order moment model for turbulent combustion is applied in the simulation of methane-air turbulent jet flame. The predicted results are compared with the experimental results and with those predicted using...A new second-order moment model for turbulent combustion is applied in the simulation of methane-air turbulent jet flame. The predicted results are compared with the experimental results and with those predicted using the well-known EBU-Arrhenius model and the original second-order moment model. The comparison shows the advantage of the new model that it requires almost the same computational storage and time as that of the original second-order moment model, but its modeling results are in better agreement with experiments than those using other models. Hence, the new second-order moment model is promising in modeling turbulent combustion with NOx formation with finite reaction rate for engineering application.展开更多
An unsplit-field higher order nearly perfectly matched layer(NPML)based on the auxiliary differential equation approach is introduced in three-dimensional finite-difference timedomain lattices.The proposed scheme has ...An unsplit-field higher order nearly perfectly matched layer(NPML)based on the auxiliary differential equation approach is introduced in three-dimensional finite-difference timedomain lattices.The proposed scheme has the advantage of both the NPML scheme and the higher order concept in terms of the improved absorbing performance and considerable computational efficiency.By incorporating with the generalized material independent concept,the proposed implementation is indepen dent of the material’s type.Thus,it has the advantages of terminating arbitrary media without changing the updated equations in the PML regions.Its effectiveness and efficiency is further demonstrated through numerical examples.展开更多
The chaotic behaviours of a fractional-order generalized Lorenz system and its synchronization are studied in this paper. A new electronic circuit unit to realize fractional-order operator is proposed. According to th...The chaotic behaviours of a fractional-order generalized Lorenz system and its synchronization are studied in this paper. A new electronic circuit unit to realize fractional-order operator is proposed. According to the circuit unit, an electronic circuit is designed to realize a 3.8-order generalized Lorenz chaotic system. Furthermore, synchronization between two fractional-order systems is achieved by utilizing a single-variable feedback method. Circuit experiment simulation results verify the effectiveness of the proposed scheme.展开更多
The molecular behaviors of interfacial water molecules at the solid/liquid interface are of a fundamental significance in a diverse set of technical and scientific contexts,thus have drawn extensive attentions.On cert...The molecular behaviors of interfacial water molecules at the solid/liquid interface are of a fundamental significance in a diverse set of technical and scientific contexts,thus have drawn extensive attentions.On certain surfaces,the water monolayer may exhibit an ordered feature,which may result in the novel wetting phenomenon.In this article,based on the molecular dynamics simulations,we make a detailed structure analysis of the ordered water monolayer on ionic model surface with graphene-like hexagonal lattices under various charges and unit cell sizes.We carefully analyze the water density profiles and potential of mean force,which are the origin of the special hexagonal ordered water structures near the solid surface.The number of hydrogen bonds of the ordered water monolayer near the solid surface is carefully investigated.展开更多
A review of computer simulations carried out at our Center for Materials Simulation applied to stud- ying the different atomistic processes of fracture and displacive (martensitic) transformations is pres- ented.Since...A review of computer simulations carried out at our Center for Materials Simulation applied to stud- ying the different atomistic processes of fracture and displacive (martensitic) transformations is pres- ented.Since these processes can happen extremely rapidly and involve only a small number of atoms initially,they are ideally suited for molecular dynamics type simulations which can currently only span times of the order of one nanosecond and involve at most a million atoms.A method is also presented for simulating much larger samples for much longer times through the use of the Monte-Carlo technique combined with a Ginzburg-Landau free energy functional,where the rele- vant material parameters are determined from molecular dynamics runs on the same alloy system.A summary of studies on fracture simulations in the ordered intermetallics NiAI and RuAl is given,as well as a discussion of the observation and analysis of the heterogeneous nucleation of the martensitic transformation in NiAI which shows localized soft mode phenomena.It is concluded that computer simulations,whether of the atomistic molecular dynamics type or of the larger scale Monte-Carlo variety,are rapidly becoming of greater and greater use in understanding the properties of solids under a wide rancle of temperature and stress conditions.展开更多
Different structure models of a long-period ordered phase in Fe-C martenstie formed during aging have been checked by computer simulation of electron diffraction(ED) patterns based on these models.The results showed t...Different structure models of a long-period ordered phase in Fe-C martenstie formed during aging have been checked by computer simulation of electron diffraction(ED) patterns based on these models.The results showed that the simulated ED pattern of γ'-FexC(Ⅱ) model proposed by the present authors is in good agreement with experimentally observed ED pattern.It was also confirmed that the incommensurate superperiod stems from the coexistence of several γ'-Fe_xC(H) phases with different superperiods.The Fe(144)C(24)(Fe6C) model proposed by Uwakweh et al.generated ED patterns remarkably different from the experimental ones.展开更多
The effects of the number and the location of notches on the formation of flux-closure states in bi-rings with fields applied in the x direction （i.e., along the short axis direction of hi-rings） and y direction （i...The effects of the number and the location of notches on the formation of flux-closure states in bi-rings with fields applied in the x direction （i.e., along the short axis direction of hi-rings） and y direction （i.e., along the long axis direction of bi-rings） are investigated using micromagnetic simulation. For the bi-rings with one notch and the bi-rings with two notches symmetric about y axis, the order of flux-closure state formation in each ring can be controlled. But the flux-closure state forms simultaneously in each ring for the bi-rings with two notches symmetric about x axis. For the bi-rings with two notches that are symmetric neither about x axis nor about y axis, only one ring can form a flux- closure state in the y-direction field and no fluxclosure state can be found in rings in the x-direction field. Therefore, logic states can be defined by controlling the order of flux-closure state formation, which can be utilized in future logic devices.展开更多
The assembly of a protein complex is very important for its biological function,which can be investigated by determining the order of assembly/disassembly of its protein subunits.Although static structures of many pro...The assembly of a protein complex is very important for its biological function,which can be investigated by determining the order of assembly/disassembly of its protein subunits.Although static structures of many protein com-plexes are available in the protein data bank,their assembly/disassembly orders of subunits are largely unknown.In addition to experimental techniques for studying subcomplexes in the assembly/disassembly of a protein complex,computational methods can be used to predict the assembly/disassembly order.Since sampling is a nontrivial issue in simulating the assembly/disassembly process,coarse-grained simulations are more efficient than atomic simulations are.In this work,we developed computational protocols for predicting the assembly/disassembly orders of protein complexes via coarse-grained simulations.The protocols were illustrated via two protein complexes,and the predicted assembly/disassembly orders were consistent with the available experimental data.展开更多
The order quantity is often affected by various factors, so it is morevaluable to research the problem of evaluating the order quantity based on a less premise. In thispaper, a complicated order quantity problem is st...The order quantity is often affected by various factors, so it is morevaluable to research the problem of evaluating the order quantity based on a less premise. In thispaper, a complicated order quantity problem is studied and an order quantity simulation system isestablished with the simulation software of ARENA. Finally, an example is given.展开更多
An implicit higher ? order discontinuous Galerkin(DG) spatial discretization for the compressible Euler equations in a rotating frame of reference is presented and applied to a rotor in hover using hexahedral grids. I...An implicit higher ? order discontinuous Galerkin(DG) spatial discretization for the compressible Euler equations in a rotating frame of reference is presented and applied to a rotor in hover using hexahedral grids. Instead of auxiliary methods like grid adaptation,higher ? order simulations(fourth ? and fifth ? order accuracy) are adopted.Rigorous numerical experiments are carefully designed,conducted and analyzed. The results show generally excellent consistence with references and vigorously demonstrate the higher?order DG method's better performance in loading distribution computations and tip vortex capturing, with much fewer degrees of freedom(DoF). Detailed investigations on the outer boundary conditions for hovering rotors are presented as well. A simple but effective speed smooth procedure is developed specially for the DG method. Further results reveal that the rarely used pressure restriction for outlet speed has a considerable advantage over the extensively adopted vertical speed restriction.展开更多
In this paper,by using the second-order parametric down-conversion of the nonlinear crystal,the spin-1 state is simulated by the two-photon polarization entangled modes. Through adjusting the laser pulse power density...In this paper,by using the second-order parametric down-conversion of the nonlinear crystal,the spin-1 state is simulated by the two-photon polarization entangled modes. Through adjusting the laser pulse power density,the efficiency of second-order parametric down-conversion is enhanced. The intensity of the spin-1 state is 0.5/s. The fidelity of the state is up to F=0.891±0.002,and the contrast is C=17.3. The results provide a new method for Stern-Gerlach measurement on the spin-1 system.展开更多
文摘Ordering and atom clustering in aging binary Al-Li alloy has been investigated by computer simulation through calculating the long range order (Iro.) parameter and composition deviation order parameter from single-site occupation probabilities of Li atom. The results show that when the alloy lies in metastable region in the phase diagram ordering and atom clustering occur simultaneously. As the composition of the alloy increases ordering occurs earlier than atom clustering gradually. When the alloy lies in instable region atom clustering takes place after the congruent ordering completes. It has also been found that the incubation period of the phase transformation is shortened as the composition increases.
基金financially supported by the Natural Science Foundation of Shaanxi Province(No.2021JZ-53)the Program for Graduate Innovation Fund of Xi'an Shiyou University(No.YCS22213146).
文摘The short-range ordering(SRO)structure has been considered as a toughening method to improve the mechanical properties of high-entropy alloys(HEAs).However,the strengthening mechanism of the SRO structures on the HEAs still needs to be further revealed.Here,the effect of element distribution,Al content,crack orientation,temperature,and strain rate on the crack propagation behavior of the AlxFeCoCrNi HEAs are investigated using Monte Carlo(MC)/molecular dynamics(MD)simulation methods.Two HEA models are considered,one with five elements randomly distributed in the alloys,i.e.RSS_HEAs,and the other presenting SRO structure in the alloys,namely SRO_HEAs.The results show that Al atoms play a decisive role in the SRO degree of the HEA.The higher the Al content,the greater the SRO degree of the HEA,and the stronger the resistance of the SRO structure to crack propagation in the alloys.The results indicate that the reinforcement effect of the SRO structure in the model with the(111)[110]crack is more significant than that with the(111)[110]crack.The results show that the crack length of the alloys at maximum strain does not monotonically increase with temperature,but rather exhibits a turning point at the temperature of 400 K.When the temperature is below 400 K,the crack length of the alloys increases with the increase of temperature,while above 400 K,the opposite trend appears.In addition,the results indicate that the crack length of the alloys decreases with increasing strain rate under the same strain.
基金This work is supported by (1) National Natural Science Foundation of China (No.50071005 50431030 and 50171006+1 种基金 (2) Hi-techResearch and Development Program of China (No.2001AA331010) (3) Major State Basic Research Development Program of China(973) (G2000 67201-3) and Major Program of Science and Technology of Beijing (H020420030320).
文摘The atomic configuration of chemical short-range order (CSRO) for the Zr-base metallic glasses was investigated by using nano-diffraction and high resolution transmission electronic microscopy (HRTEM) technology with a beam size of 0.5 nm. It is il- lustrated that the pattern of atomic configuration of CSRO might have various compound counterparts because of the chemical inter- action of bonding atoms. Some atomic configuration of MCSRO is similar to the icosahedral structure with 10-fold symmetry of very weak spots. In deed, the nano-beam technology could clearly detect the evolution of atomic configuration in nanometer scale during the transformation from the metallic melt to the primary crystallization. The local atomic configuration of CSRO is also investigated by molecular dynamics simulation (MD) for the Zr2Ni compound in a wider temperature range. The CSRO in the melt could be pic- torially demonstrated as distorted coordination polyhedron of the compound structure and/or the structure similar to cubo-octahedron analogs. The MD simulation illustrates that the atomic packing of long-range order disappears just above the melting point, but the chemical interaction of bonding atoms still exists that leads to form the various CSRO with the atomic configuration similar to stable or metastable unit cell of Zr2Ni compound. The icosahedral polyhedron became more abundance as the overheating temperature was raised.
文摘A series of TiAl+Nb alloys with various Nb contents has been employed to explore phase relationship and the evolution of microstructure.A new ordered γ derivative (γ1) has been observed in the alloy containing 20 at% Nb.The additional diffraction spots added to the diffraction pattern of L10 (TiAl) structure have been found in the alloy containing Nb up to 11 at% in terms of further ordering.The transformation from L10 (TiAl) structure to the further ordering phase,γ1,is a continuous ordering process with the substitution of Nb atoms for Ti atoms in alloys with over-stoichiometric Al content of TiAl.The possible transformtion characterzation has been discussed.
基金financially supported by the National Natural Science Foundation of China(Nos.52101019,52071023,51901013,52122408)the financial support from the Fundamental Research Funds for theCentral Universities(University of Science and Technology Beijing,Nos.FRF-TP-2021-04C1,06500135)supported by USTB MatCom of Beijing Advanced Innovation Center for Materials Genome Engineering。
文摘Nanograined(NG)materials often suffer from low thermal stability owing to the high volume fraction of grain boundaries(GBs).Herein,we investigate the possibility of utilizing local chemical ordering(LCO)for improving the thermal stability of NG FeCoNiCrMn highentropy alloys(HE As).NG HE As with two different grain sizes were considered.Tensile tests and creep test simulations were then performed to reveal the influence of LCO on the mechanical properties and thermal stability of NG HE As.After performing hybrid molecular dynamics and Monte Carlo simulations,Cr atoms were found to accumulate at GBs.By analyzing the atomic structure evolution during the deformation process,we found that the formation of LCO effectively stabilized the GBs and inhibited GB movement.In addition,dislocation nucleation from GBs and dislocation movement was also hindered.The inhibiting effect of LCO on GB movement and dislocation activity is more prominent than in the NG model with smaller grain sizes.The current simulation results suggest a possible strategy for enhancing the thermal stability of NG HEAs for service in a high-temperature environment.
基金This work was financially supported by the National Natural Science Foundation of China(Nos.51671021,11790293,51871016,52071024,and 51961160729)the Funds for Creative Research Groups of China(No.51921001)+1 种基金the 111 Project(No.B07003)the Fundamental Research Funds for the Central Universities.
文摘Multi-principal element alloys(MPEAs)have attracted much attention as future nuclear materials due to their extraordinary radiation resistances.In this work,we have elucidated the development of local chemical orderings(LCOs)and their influences on radiation damage behavior in the typical CrFeNi MPEA by hybrid-molecular dynamics and Monte Carlo simulations.It was found that considerable LCOs consist-ing of the Cr-Cr and Ni-Fe short-range orders existed in the ordered configuration with optimized system energy.Through modeling the accumulation cascades up to 1000 recoils,we revealed that the size of de-fect clusters and dislocation loops is smaller in the ordered configuration than those in the random one,although the former formed more Frenkel pairs(i.e.,self-interstitials and vacancies).In addition,the dis-tribution of dislocation loops is relatively more dispersed in the ordered configuration,and the stair-rod dislocations related to irradiation swelling are also smaller,implying that the existence of LCOs is con-ducive to enhancing radiation damage tolerance.To understand the underlying mechanism,the effects of LCOs on the formation and evolution of defects and radiation resistance were discussed from the aspects of atomic bonding,migration path,and energy of defect diffusion,which provides theoretical guidance for the design of MPEAs with enhanced radiation resistance.
基金This work was supported by the National Natural Science Foundation of China (Grant No.50071046)
文摘The atomic scale computer simulation for initial precipitation mechanism of Ni75Al6V19 alloy was carried out for the first time by employing the microscopic diffusion equation. The initial precipitation process was invest igated throughsimulating the atomic pictures and calculating the order parameters of the two kinds of ordered phases. Simulationresults show that the γ′ordered phase precipitated earlier than θ ordered phase by congruent ordering+spinodal decomposition mechanism and thus produced a nonstoicheometric γ′ single ordered phase. Then, the nonstoichiometricθ phase precipitated by a non-classical nucleation and growth mechanism at the APBS of γ′ phase.
基金financially supported by the National Key R&D Program of China(No.2022YFB4602102)the National Natural Science Foundation of China(Grant No.51971144)the Natural Science Foundation of Shanghai(Grant No.19ZR1425200)。
文摘CrCoNi medium entropy alloy(MEA)fabricated by laser powder bed fusion(LPBF)benefits from its distinctive hierarchical microstructure and has great potential as a structural material.However,while the intriguing chemical short-range order(CSRO)widely exists in high/medium entropy alloys,its formation in the LPBF-built samples still lacks enough understanding.In this study,we verified its existence by fine transmission electron microscopy characterizations and utilized hybrid Monte Carlo/molecular dynamics simulations to investigate the features and effects of CSRO in LPBF-built CrCoNi MEA(AM model).Results showed that the CSRO fraction and the stacking fault energy of the AM model lie between those of the well-annealed and random solid solution counterparts.Among these models,the AM model exhibited the best strain hardening ability due to its highest capability to generate and store sessile dislocations.The results agreed well with existing data and provide guidance to the future development of LPBF-built CrCoNi MEA.
基金Project supported by the National Natural Science Foundation of China (Grant No. 50831003)the Special Fund for Basic Scientific Research of Central Colleges, Chang’an Univeristy (Grant No. CHD2009JC169)
文摘A larger-scale Mg70Zn30 alloy system including 100000 atoms has been simulated by using the molecular dynamics method to investigate the icosahedral medium-range order （IMRO） formed in the MgToZn30 metallic glass. It is found that the simulated pair distribution function of Mg70Zn30 metallic glass is in good agreement with the experimental results. The glass transition temperature Tg is near 450 K under the cooling rate of 1×10^12 K/s. The icosahedral local structures play a critical role in the formation of metallic glass, and they are the dominant local configurations in the Mg70Zn30 metallic glass. The IMRO in the Mg70Zn30 metallic glass is characterized by certain types of extended icosahedral clusters combined by intercross-sharing atoms in the form of chains or dendrites. The size distributions of these IMRO clusters present a magic number sequence of 19, 23, 25, 27, 29, 31, 33, 35, 37, 39,..., and the magic clusters can be classified into three types according to their compactness. The IMRO clusters grow rapidly in a low-dimensional way with cooling, but this growth is limited near Tg.
基金The project sponsored by the Foundation for Doctorate Thesis of Tsinghua Universitythe National Key Project in 1999-2004 sponsored by the Ministry of Science and Technology of China
文摘A new second-order moment model for turbulent combustion is applied in the simulation of methane-air turbulent jet flame. The predicted results are compared with the experimental results and with those predicted using the well-known EBU-Arrhenius model and the original second-order moment model. The comparison shows the advantage of the new model that it requires almost the same computational storage and time as that of the original second-order moment model, but its modeling results are in better agreement with experiments than those using other models. Hence, the new second-order moment model is promising in modeling turbulent combustion with NOx formation with finite reaction rate for engineering application.
基金This work was supported by the National Natural Science Foundation of China(6157102261971022).
文摘An unsplit-field higher order nearly perfectly matched layer(NPML)based on the auxiliary differential equation approach is introduced in three-dimensional finite-difference timedomain lattices.The proposed scheme has the advantage of both the NPML scheme and the higher order concept in terms of the improved absorbing performance and considerable computational efficiency.By incorporating with the generalized material independent concept,the proposed implementation is indepen dent of the material’s type.Thus,it has the advantages of terminating arbitrary media without changing the updated equations in the PML regions.Its effectiveness and efficiency is further demonstrated through numerical examples.
基金supported by the Natural Science Foundation of Hebei Province,China (Grant Nos A2008000136 and A2006000128)
文摘The chaotic behaviours of a fractional-order generalized Lorenz system and its synchronization are studied in this paper. A new electronic circuit unit to realize fractional-order operator is proposed. According to the circuit unit, an electronic circuit is designed to realize a 3.8-order generalized Lorenz chaotic system. Furthermore, synchronization between two fractional-order systems is achieved by utilizing a single-variable feedback method. Circuit experiment simulation results verify the effectiveness of the proposed scheme.
基金Supported by the National Science Foundation of China(Nos.11290164and 11204341)the Knowledge Innovation Program of SINAP+2 种基金the Knowledge Innovation Program of the Chinese Academy of SciencesShanghai Supercomputer Center of ChinaSupercomputing Center of Chinese Academy of Science
文摘The molecular behaviors of interfacial water molecules at the solid/liquid interface are of a fundamental significance in a diverse set of technical and scientific contexts,thus have drawn extensive attentions.On certain surfaces,the water monolayer may exhibit an ordered feature,which may result in the novel wetting phenomenon.In this article,based on the molecular dynamics simulations,we make a detailed structure analysis of the ordered water monolayer on ionic model surface with graphene-like hexagonal lattices under various charges and unit cell sizes.We carefully analyze the water density profiles and potential of mean force,which are the origin of the special hexagonal ordered water structures near the solid surface.The number of hydrogen bonds of the ordered water monolayer near the solid surface is carefully investigated.
文摘A review of computer simulations carried out at our Center for Materials Simulation applied to stud- ying the different atomistic processes of fracture and displacive (martensitic) transformations is pres- ented.Since these processes can happen extremely rapidly and involve only a small number of atoms initially,they are ideally suited for molecular dynamics type simulations which can currently only span times of the order of one nanosecond and involve at most a million atoms.A method is also presented for simulating much larger samples for much longer times through the use of the Monte-Carlo technique combined with a Ginzburg-Landau free energy functional,where the rele- vant material parameters are determined from molecular dynamics runs on the same alloy system.A summary of studies on fracture simulations in the ordered intermetallics NiAI and RuAl is given,as well as a discussion of the observation and analysis of the heterogeneous nucleation of the martensitic transformation in NiAI which shows localized soft mode phenomena.It is concluded that computer simulations,whether of the atomistic molecular dynamics type or of the larger scale Monte-Carlo variety,are rapidly becoming of greater and greater use in understanding the properties of solids under a wide rancle of temperature and stress conditions.
文摘Different structure models of a long-period ordered phase in Fe-C martenstie formed during aging have been checked by computer simulation of electron diffraction(ED) patterns based on these models.The results showed that the simulated ED pattern of γ'-FexC(Ⅱ) model proposed by the present authors is in good agreement with experimentally observed ED pattern.It was also confirmed that the incommensurate superperiod stems from the coexistence of several γ'-Fe_xC(H) phases with different superperiods.The Fe(144)C(24)(Fe6C) model proposed by Uwakweh et al.generated ED patterns remarkably different from the experimental ones.
基金Project supported by the National Natural Science Foundation of China (Grant No. 50801033)
文摘The effects of the number and the location of notches on the formation of flux-closure states in bi-rings with fields applied in the x direction （i.e., along the short axis direction of hi-rings） and y direction （i.e., along the long axis direction of bi-rings） are investigated using micromagnetic simulation. For the bi-rings with one notch and the bi-rings with two notches symmetric about y axis, the order of flux-closure state formation in each ring can be controlled. But the flux-closure state forms simultaneously in each ring for the bi-rings with two notches symmetric about x axis. For the bi-rings with two notches that are symmetric neither about x axis nor about y axis, only one ring can form a flux- closure state in the y-direction field and no fluxclosure state can be found in rings in the x-direction field. Therefore, logic states can be defined by controlling the order of flux-closure state formation, which can be utilized in future logic devices.
基金This work was supported by the National Key Research and Development Program of China(2021YFA1301504)the Chinese Academy of Sciences Strategic Priority Research Program(XDB37040202)the National Natural Science Foundation of China(91953101).
文摘The assembly of a protein complex is very important for its biological function,which can be investigated by determining the order of assembly/disassembly of its protein subunits.Although static structures of many protein com-plexes are available in the protein data bank,their assembly/disassembly orders of subunits are largely unknown.In addition to experimental techniques for studying subcomplexes in the assembly/disassembly of a protein complex,computational methods can be used to predict the assembly/disassembly order.Since sampling is a nontrivial issue in simulating the assembly/disassembly process,coarse-grained simulations are more efficient than atomic simulations are.In this work,we developed computational protocols for predicting the assembly/disassembly orders of protein complexes via coarse-grained simulations.The protocols were illustrated via two protein complexes,and the predicted assembly/disassembly orders were consistent with the available experimental data.
文摘The order quantity is often affected by various factors, so it is morevaluable to research the problem of evaluating the order quantity based on a less premise. In thispaper, a complicated order quantity problem is studied and an order quantity simulation system isestablished with the simulation software of ARENA. Finally, an example is given.
基金co-supported by the National High Technology Research and Development Program of China(No.2015AA015303)the National Natural Science Foundation of China(No.11272152)+1 种基金the Aeronautical Science Foundation of China(No.20152752033)the Open Project of Key Laboratory of Aerodynamic Noise Control
文摘An implicit higher ? order discontinuous Galerkin(DG) spatial discretization for the compressible Euler equations in a rotating frame of reference is presented and applied to a rotor in hover using hexahedral grids. Instead of auxiliary methods like grid adaptation,higher ? order simulations(fourth ? and fifth ? order accuracy) are adopted.Rigorous numerical experiments are carefully designed,conducted and analyzed. The results show generally excellent consistence with references and vigorously demonstrate the higher?order DG method's better performance in loading distribution computations and tip vortex capturing, with much fewer degrees of freedom(DoF). Detailed investigations on the outer boundary conditions for hovering rotors are presented as well. A simple but effective speed smooth procedure is developed specially for the DG method. Further results reveal that the rarely used pressure restriction for outlet speed has a considerable advantage over the extensively adopted vertical speed restriction.
基金supported by the Natural Science Foundation of China(Nos.11174224,11404246 and 11447225)the Natural Science Foundation of Shandong Province(Nos.ZR2013FM001,2013SJGZ10,BS2015DX015 and ZR2014JL029)the Science and Technology Development Program of Shandong Province(Nos.2011YD01049 and 2013YD01016)
文摘In this paper,by using the second-order parametric down-conversion of the nonlinear crystal,the spin-1 state is simulated by the two-photon polarization entangled modes. Through adjusting the laser pulse power density,the efficiency of second-order parametric down-conversion is enhanced. The intensity of the spin-1 state is 0.5/s. The fidelity of the state is up to F=0.891±0.002,and the contrast is C=17.3. The results provide a new method for Stern-Gerlach measurement on the spin-1 system.
