With the evolution of nickel-based single crystal superalloys,there is an increase in heavy elements such as Re and Ru.This has made solutal convection more pronounced during the directional solidification process,lea...With the evolution of nickel-based single crystal superalloys,there is an increase in heavy elements such as Re and Ru.This has made solutal convection more pronounced during the directional solidification process,leading to solute redistribution and increasing the risk of casting defects such as low-angle grain boundaries.To avoid casting defects,downward directional solidification(DWS)method is adopted to eliminate solutal convection and change solute redistribution.However,there is currently no in-situ characterization or quantitative simulation studying the solute redistribution during DWS and upward directional solidification(UWS)processes.A multicomponent phase field simulation coupled with lattice Boltzmann method was employed to quantitatively investigate changes in dendrite morphology,solutal convection and deviation of dendrite tips from the perspective of solute redistribution during UWS and DWS processes.The simulation of microstructure agrees well with the experimental results.The mechanism that explains how solutal convection affects side branching behavior is depicted.A novel approach is introduced to characterize dendrite deviation,elucidating the reasons why defects are prone to occur under the influence of natural convection and solute redistribution.展开更多
A multistage solution treatment process was applied for nickel-based single crystal superalloys,complemented by various aging durations and cooling rates.The microstructure was characterized by scanning electron micro...A multistage solution treatment process was applied for nickel-based single crystal superalloys,complemented by various aging durations and cooling rates.The microstructure was characterized by scanning electron microscopy(SEM)to observe the γ'phase.Additionally,phase field simulations were conducted to model the growth ofγ'precipitates during aging and analyze their morphological evolution.The experimental results demonstrated that the multistage solution treatment effectively eliminated eutectic phases and carbides.Moreover,samples aged for 10 min exhibited larger and more rectangularγ'precipitates compared with those aged for 5 min.Notably,secondary γ'precipitates were observed in samples subjected to water cooling.Two indices for quantifying rectangularization were proposed and successfully applied.Based on the simulation results,lattice mismatch induced coherency stresses and elevated stress triaxiality along the <111> direction contributed to the rectangularization of theγ'phase.展开更多
Transforming materials with evolving microstructures is one of the most important classes of smart materials that have many potential technological applications, and an unconventional phase field approach based on the...Transforming materials with evolving microstructures is one of the most important classes of smart materials that have many potential technological applications, and an unconventional phase field approach based on the characteristic functions of transforming variants has been developed to simulate the formation and evolution of their microstructures. This approach is advantageous in its explicit material symmetry and energy well structure, minimal number of ma- terial coefficients, and easiness in coupling multiple physical processes and order parameters, and has been applied successfully to study the microstructures and macroscopic prop- erties of shape memory alloys, ferroelectrics, ferromagnetic shape memory alloys, and multiferroic magnetoelectric crys- tals and films with increased complexity. In this topical re- view, the formulation of this unconventional phase field approach will be introduced in details, and its applications to various transforming materials will be discussed. Some ex- amples of specific microstructures will also be presented.展开更多
Numerical simulation is one of the important auxiliary methods for studying materials-related problems. In this study, phase field simulation was employed to investigate the refinement behavior of BAg55CuZn-x B brazin...Numerical simulation is one of the important auxiliary methods for studying materials-related problems. In this study, phase field simulation was employed to investigate the refinement behavior of BAg55CuZn-x B brazing alloys. Simulation and experimental studies were conducted for B contents ranging from 0 wt.% to 0.2 wt.%. The results demonstrated that the addition of 0.05 wt.% B in the brazing alloy leads to a significant refinement effect. As the B content increases, the grain size further reduces, and a refinement stagnation phenomenon occurs after exceeding 0.15 wt.%. The solidification process of brazing alloys with different B content was predicted by simulation, and the simulation results showed that with the increase of B content, the initial number of nucleation increased, and the radius of the dendrite tip decreased. The simulation results are in good agreement with the experimental findings, providing further evidence of the refining effect of the B element and the reliable predictive capability of the phase field model.展开更多
The process of 180°domain switching in PbTiO_3 single crystal under an antiparallel electric field was investigated by the three-dimensional phase field simulation,especially the effect of electric field on the t...The process of 180°domain switching in PbTiO_3 single crystal under an antiparallel electric field was investigated by the three-dimensional phase field simulation,especially the effect of electric field on the type and duration of domain switching.It is found that the polarization reversal of domains takes place under an antiparallel electric field in PbTiO_3 single crystal.The results of the phase field simulation indicate that there is only 90°domain switching under a weak electric field.With the rise of the electric field,180°domain switching appears.If the electric field is strengthened further,90°domain switching disappears and the duration of domain switching is shortened.展开更多
In order to reduce the energy consumption and subsequent air pollution of coal-fired power station, based on the analysis to size and density distribution of particles from the recirculating load of the classifier of ...In order to reduce the energy consumption and subsequent air pollution of coal-fired power station, based on the analysis to size and density distribution of particles from the recirculating load of the classifier of pulverizer, the separation experiment on sampling material from power plant with a dilute phase fluidized bed to remove pyrite and other minerals and numerical simulation on the separation process were done. The results show that the minimum fluidization velocity is 1.62 cm/s. Pyrite and other minerals in the material are separated. Ash of the upper and bottom layer material account for 33.34% and 73.42% respectively and sulfur content occupy 1.12% and 8.96% respectively. Scanning electron microscopy and spectroscopy tests show that sulfur in the bottom material exist in the form of pyrite. Numerical simulation on the flow field form of the dilute phase separation bed with gas-solid two phase and particle motion verifies the experimental results.展开更多
In order to understand the influence of supergravity on the microstructure of materials,crystal nucleation,dendritic growth,and polycrystal solidification under supergravity are investigated by using the modified nucl...In order to understand the influence of supergravity on the microstructure of materials,crystal nucleation,dendritic growth,and polycrystal solidification under supergravity are investigated by using the modified nucleation theory and phase field models.Firstly,supergravity is considered in the nucleation theory by using pressure-dependent Gibbs free energy.It is found that the critical radius decreases and the nucleation rate increases when supergravity rises.Secondly,anisotropic heat transport is proposed in the phase field model to investigate the influence of supergravity on dendritic growth.Phase field simulations show that supergravity promotes the secondary dendritic growth in the direction parallel to supergravity.Finally,a multiply phase field model with pressure-dependent interfacial energy is employed to simulate the polycrystalline solidification under supergravity.Due to the depth-dependent pressure by supergravity,crystal grains are significantly refined by high pressure.In addition,gradient distribution of grain size is obtained in the solidification morphology of polycrystalline,which is consistent with previous experimental observations.Results of this work suggest that supergravity can be used to tune the microstructures and properties of materials.展开更多
Considering phase changes associated with a high-temperature molten material cooled down from the outside,this work presents an improvement of the modelling and the numerical simulation of such processes for an applic...Considering phase changes associated with a high-temperature molten material cooled down from the outside,this work presents an improvement of the modelling and the numerical simulation of such processes for an application pertaining to the safety of light water nuclear reactors.Postulating a core meltdown accident,the behaviour of the core melt(aka corium)into a steel vessel is of tremendous importance when evaluating the vessel integrity.Evaluating correctly the heat fluxes requires the numerical simulation of the interaction between the liquid material and its solid counterpart which forms during the solidification process,but also may melt back.To simulate this configuration,encoun-tered in various industrial applications,one considers a bi-phase model constituted by a liquid phase in contact and interaction with its solid phase.The liquid phase may solidify in presence of low energetic source,while the solid phase may melt due to an intense heat flux from the high-temperature liquid.In the frame of the in-house legacy code,several simplifying assumptions(0D multi-layer discretization,instantaneous heat transfer via a quadratic temperature profile in solids)are made for the modelling of such phase changes.In the present work,these shortcomings are illustrated and further overcome by solving a 2D heat conduction model in the solid by a mixed Raviart-Thomas finite element method coupled to the liquid phase due to heat and mass exchanges through Stefan condition.The liquid phase is modeled with a 0D multi-layer approach.The 0D-liquid and 2D-solid mod-els are coupled by a Stefan like phase change interface model.Several sanity checks are performed to assess the validity of the approach on 1D and 2D academical configurations for which exact or reference solutions are available.Then more advanced situations(genu-ine multi-dimensional phase changes and an"industrial-like scenario")are simulated to verify the appropriate behavior of the obtained coupled simulation scheme.展开更多
Three-dimensional simulations of ferroelectric hysteresis and butterfly loops are carried out based on solving the time dependent Ginzburg-Landau equations using a finite volume method. The influence of externally mec...Three-dimensional simulations of ferroelectric hysteresis and butterfly loops are carried out based on solving the time dependent Ginzburg-Landau equations using a finite volume method. The influence of externally mechanical loadings with a tensile strain and a compressive strain on the hysteresis and butterfly loops is studied numerically. Different from the traditional finite element and finite difference methods, the finite volume method is applicable to simulate the ferroelectric phase transitions and properties of ferroelectric materials even for more realistic and physical problems.展开更多
Al-Cu-Mg-Ag alloys have become a research hotspot because of its good heat resistance.Its excellent mechanical properties are inseparable from the regulation of the structure by researchers.The method of material stru...Al-Cu-Mg-Ag alloys have become a research hotspot because of its good heat resistance.Its excellent mechanical properties are inseparable from the regulation of the structure by researchers.The method of material structure simulation has become more and more perfect.This study employs numerical simulation to investigate the microstructure evolution of Al-Cu-Mg-Ag alloys during solidification with the aim of controlling its structure.The size distribution of Ti-containing particles in an Al-Ti-B master alloy was characterized via microstructure observation,serving as a basis for optimizing the nucleation density parameters for particles of varying radii in the phase field model.The addition of refiner inhibited the growth of dendrites and no longer produced coarse dendrites.With the increase of refiner,the grains gradually tended to form cellular morphology.The refined grains were about 100μm in size.Experimental validation of the simulated as-cast grain morphology was conducted.The samples were observed by metallographic microscope and scanning electron microscope.The addition of refiner had a significant effect on the refinement of the alloy,and the average grain size after refinement was also about 100μm.At the same time,the XRD phase identification of the alloy was carried out.The observation of the microstructure morphology under the scanning electron microscope showed that the precipitated phase was mainly concentrated on the grain boundary.The Al_(2)Cu accounted for about 5%,and the matrix phase FCC accounted for about 95%,which also corresponded well with the simulation results.展开更多
The effects of applied tensile strain on the coherent α_2→O-phase transformation in Ti-Al-Nb alloys are explored bycomputer simulation using a phase-field method. The focus is on the influence of the applied strain ...The effects of applied tensile strain on the coherent α_2→O-phase transformation in Ti-Al-Nb alloys are explored bycomputer simulation using a phase-field method. The focus is on the influence of the applied strain direction onthe microstructure and volume fraction of the O-phase precipitates. It is found that altering applied strain directioncan modify microstructure of Ti-25Al-10～12Nb (at. pct) alloy during α_2→O-phase transformation effectively andfull laminate microstructure in the Ti-25Al-10Nb (at. pct) alloy can be realized by an applied strain only along thedirection 30°away from the α_2 phase <1010> in magnitude equivalent to the stress-free transformation strain. Thesimulation also shows that not only the magnitude of applied strain but also the applied strain direction influencesthe O-phase volume fraction and the effect of strain direction on the volume fraction is up to 25%.展开更多
A series of material parameters are derived from atomistic simulations and implemented into a phase field（PF） model to simulate void evolution in body-centered cubic（bcc） iron subjected to different irradiation do...A series of material parameters are derived from atomistic simulations and implemented into a phase field（PF） model to simulate void evolution in body-centered cubic（bcc） iron subjected to different irradiation doses at different temperatures.The simulation results show good agreement with experimental observations — the porosity as a function of temperature varies in a bell-shaped manner and the void density monotonically decreases with increasing temperatures; both porosity and void density increase with increasing irradiation dose at the same temperature. Analysis reveals that the evolution of void number and size is determined by the interplay among the production, diffusion and recombination of vacancy and interstitial.展开更多
Modelling has become a more and more valuable tool in the design, control and development of steel processing. Empirical regression equations, physically based approachs, artificial neural networks and hybrid models a...Modelling has become a more and more valuable tool in the design, control and development of steel processing. Empirical regression equations, physically based approachs, artificial neural networks and hybrid models are being theied in computer modelling. In all cases, relevant data are necessary, which can be most economically obtained by physical simulation. Physical simulation with a Gleeble simulator has been used in a large number of tasks at the University of Oulu for ten years in cooperotion with the Finnish metals industry. Some examples of these will be described and discussed below, such as the optimization of the recrystallization controlled rolling process, the improvement of the hot strength model for the control of coiling tension and the optimization of continuous strip annealing schedules.Finally,brief remarks will be then on a couple of projects now under way.展开更多
Electrocaloric effect(ECE)of ferroelectrics has attracted considerable interest due to its potential application in environmentally friendly solid-state refrigeration.The discovery of giant ECE in ferroelectric thin f...Electrocaloric effect(ECE)of ferroelectrics has attracted considerable interest due to its potential application in environmentally friendly solid-state refrigeration.The discovery of giant ECE in ferroelectric thin films has greatly renewed the research activities and significantly stimulated experimental and theoretical investigations.In this review,the recent progress on the theoretical modeling of ECE in ferroelectric and antiferroelectric materials are introduced,which mainly focuses on the phase field modeling and first-principles based effective Hamiltonian method.We firstly provide the theoretical foundation and technique details for each method.Then a comprehensive review on the progress in the application of two methods and the strategies to tune the ECE are presented.Finally,we outline the practical procedure on the development of multi-scale computational method without experiemtal parameters for the screening of optimized electrocaloric materials.展开更多
A strong analog classical simulation of general quantum evolution is proposed, which serves as a novel scheme in quantum computation and simulation. The scheme employs the approach of geometric quantum mechanics and q...A strong analog classical simulation of general quantum evolution is proposed, which serves as a novel scheme in quantum computation and simulation. The scheme employs the approach of geometric quantum mechanics and quantum informational technique of quantum tomography, which applies broadly to cases of mixed states, nonunitary evolution, and infinite dimensional systems. The simulation provides an intriguing classical picture to probe quantum phenomena, namely, a coherent quantum dynamics can be viewed as a globally constrained classical Hamiltonian dynamics of a collection of coupled particles or strings. Efficiency analysis reveals a fundamental difference between the locality in real space and locality in Hilbert space, the latter enables efficient strong analog classical simulations. Examples are also studied to highlight the differences and gaps among various simulation methods.展开更多
Metal anodes provide the highest energy density in batteries.However,they still suffer from electrode/electrolyte interface side reactions and dendrite growth,especially under fast-charging conditions.In this paper,we...Metal anodes provide the highest energy density in batteries.However,they still suffer from electrode/electrolyte interface side reactions and dendrite growth,especially under fast-charging conditions.In this paper,we consider a phase-field model of electrodeposition in metal-anode batteries and provide a scalable,versatile framework for optimizing its chemical parameters.Our approach is based on Bayesian optimization and explores the parameter space with a high sample efficiency and a low computation complexity.We use this framework to find the optimal cell for suppressing dendrite growth and accelerating charging speed under constant voltage.We identify interfacial mobility as a key parameter,which should be maximized to inhibit dendrites without compromising the charging speed.The results are verified using extended simulations of dendrite evolution in charging half cells with lithium-metal anodes.展开更多
Prolonged contact between a corrosive liquid and metal alloys can cause progressive dealloying.For one such process as liquid-metal dealloying(LMD),phase field models have been developed to understand the mechanisms l...Prolonged contact between a corrosive liquid and metal alloys can cause progressive dealloying.For one such process as liquid-metal dealloying(LMD),phase field models have been developed to understand the mechanisms leading to complex morphologies.However,the LMD governing equations in these models often involve coupled non-linear partial differential equations(PDE),which are challenging to solve numerically.In particular,numerical stiffness in the PDEs requires an extremely refined time step size(on the order of 10−12s or smaller).This computational bottleneck is especially problematic when running LMD simulation until a late time horizon is required.This motivates the development of surrogate models capable of leaping forward in time,by skipping several consecutive time steps at-once.In this paper,we propose a U-shaped adaptive Fourier neural operator(U-AFNO),a machine learning(ML)based model inspired by recent advances in neural operator learning.U-AFNO employs U-Nets for extracting and reconstructing local features within the physical fields,and passes the latent space through a vision transformer(ViT)implemented in the Fourier space(AFNO).We use U-AFNOs to learn the dynamics of mapping the field at a current time step into a later time step.We also identify global quantities of interest(QoI)describing the corrosion process(e.g.,the deformation of the liquid-metal interface,lost metal,etc.)and show that our proposed U-AFNO model is able to accurately predict the field dynamics,in spite of the chaotic nature of LMD.Most notably,our model reproduces the key microstructure statistics and QoIs with a level of accuracy on par with the high-fidelity numerical solver,while achieving a significant 11,200×speed-up on a high-resolution grid when comparing the computational expense per time step.Finally,we also investigate the opportunity of using hybrid simulations,in which we alternate forward leaps in time using the U-AFNO with high-fidelity time stepping.We demonstrate that while advantageous for some surrogate model design choices,our proposed U-AFNO model in fully auto-regressive settings consistently outperforms hybrid schemes.展开更多
Ferroelectric material-based dielectric energy storage technology,with its high energy density,high power density,fast charging/discharging speed,long service life,and good high-temperature stability,holds broad appli...Ferroelectric material-based dielectric energy storage technology,with its high energy density,high power density,fast charging/discharging speed,long service life,and good high-temperature stability,holds broad application prospects in renewable energy and electric vehicles.展开更多
The phase field method was applied to study the microstructure evolution of Ni4Ti3 precipitates during stress-free and stress-assisted aging of bi-crystalline NiTi shape memory alloys （SAMs） with two different initi...The phase field method was applied to study the microstructure evolution of Ni4Ti3 precipitates during stress-free and stress-assisted aging of bi-crystalline NiTi shape memory alloys （SAMs） with two different initial Ni-contents of 51.5% and 52.5% （mole fraction）, respectively. The simulation results show that, during stress-free aging of the NiTi alloy with a low supersaturation of Ni （i.e., Ti-51.5%Ni）, the Ni4Ti3 precipitates exhibit a heterogeneous distribution with a high number density of particles at the grain boundary, leaving most of the grain interiors free of precipitates; while for the NiTi alloy with a high supersaturation of Ni （i.e., Ti-52.5%Ni）, the Ni4Ti3 precipitates show a homogeneous distribution across the entire simulation system. The stress-assisted aging can give rise to homogeneous distribution of the precipitates, regardless of the initial Ni-content; however, the distribution of variant type within the two grains is heterogeneous.展开更多
In high temperature oxidation environment, the oxidation reaction will induce variations in material parameters, such as Young's modulus, thermal expansion coefficient (CTE), coefficient of oxygen diffusion (COD),...In high temperature oxidation environment, the oxidation reaction will induce variations in material parameters, such as Young's modulus, thermal expansion coefficient (CTE), coefficient of oxygen diffusion (COD), etc. The oxidation -induced material parameter variations should be considered in high temperature mechanical analysis. In this paper, high temperature oxidation behavior of an oxide film/metal substrate system was investigated through a modified phase field approach. The oxidative stress and oxidation weight gain induced by high temperature oxidation were studied. Effects of Young's modulus, COD and CTE on oxidative stress in the oxide film were studied particularly. The simulation results showed that a better agreement with the experimental results could be obtained when considering the oxidation -induced material parameter variations in the high temperature mechanical analysis of oxide film/metal substrate system. The simulation results demonstrated that oxidative stress and oxidation weight gain were more sensitive to the variation of Young's modulus than to the variations of COD and CTE.展开更多
基金supported by the stable support project and the Major National Science and Technology Project(2017-VII-0008-0101).
文摘With the evolution of nickel-based single crystal superalloys,there is an increase in heavy elements such as Re and Ru.This has made solutal convection more pronounced during the directional solidification process,leading to solute redistribution and increasing the risk of casting defects such as low-angle grain boundaries.To avoid casting defects,downward directional solidification(DWS)method is adopted to eliminate solutal convection and change solute redistribution.However,there is currently no in-situ characterization or quantitative simulation studying the solute redistribution during DWS and upward directional solidification(UWS)processes.A multicomponent phase field simulation coupled with lattice Boltzmann method was employed to quantitatively investigate changes in dendrite morphology,solutal convection and deviation of dendrite tips from the perspective of solute redistribution during UWS and DWS processes.The simulation of microstructure agrees well with the experimental results.The mechanism that explains how solutal convection affects side branching behavior is depicted.A novel approach is introduced to characterize dendrite deviation,elucidating the reasons why defects are prone to occur under the influence of natural convection and solute redistribution.
基金supported by the Stable Support Project and the Major National Science and Technology Project,China(Nos.2017-Ⅶ-0008-0101,2017-Ⅵ-0003-0073)。
文摘A multistage solution treatment process was applied for nickel-based single crystal superalloys,complemented by various aging durations and cooling rates.The microstructure was characterized by scanning electron microscopy(SEM)to observe the γ'phase.Additionally,phase field simulations were conducted to model the growth ofγ'precipitates during aging and analyze their morphological evolution.The experimental results demonstrated that the multistage solution treatment effectively eliminated eutectic phases and carbides.Moreover,samples aged for 10 min exhibited larger and more rectangularγ'precipitates compared with those aged for 5 min.Notably,secondary γ'precipitates were observed in samples subjected to water cooling.Two indices for quantifying rectangularization were proposed and successfully applied.Based on the simulation results,lattice mismatch induced coherency stresses and elevated stress triaxiality along the <111> direction contributed to the rectangularization of theγ'phase.
基金supported by the NSF (DMR-1006194 and CMMI1100339)NSFC (10972189 and 11102175)NSC(100-2628-E-002-034-MY3)
文摘Transforming materials with evolving microstructures is one of the most important classes of smart materials that have many potential technological applications, and an unconventional phase field approach based on the characteristic functions of transforming variants has been developed to simulate the formation and evolution of their microstructures. This approach is advantageous in its explicit material symmetry and energy well structure, minimal number of ma- terial coefficients, and easiness in coupling multiple physical processes and order parameters, and has been applied successfully to study the microstructures and macroscopic prop- erties of shape memory alloys, ferroelectrics, ferromagnetic shape memory alloys, and multiferroic magnetoelectric crys- tals and films with increased complexity. In this topical re- view, the formulation of this unconventional phase field approach will be introduced in details, and its applications to various transforming materials will be discussed. Some ex- amples of specific microstructures will also be presented.
基金the Major Science and Technology Project of Henan Province.(No.221100230300).
文摘Numerical simulation is one of the important auxiliary methods for studying materials-related problems. In this study, phase field simulation was employed to investigate the refinement behavior of BAg55CuZn-x B brazing alloys. Simulation and experimental studies were conducted for B contents ranging from 0 wt.% to 0.2 wt.%. The results demonstrated that the addition of 0.05 wt.% B in the brazing alloy leads to a significant refinement effect. As the B content increases, the grain size further reduces, and a refinement stagnation phenomenon occurs after exceeding 0.15 wt.%. The solidification process of brazing alloys with different B content was predicted by simulation, and the simulation results showed that with the increase of B content, the initial number of nucleation increased, and the radius of the dendrite tip decreased. The simulation results are in good agreement with the experimental findings, providing further evidence of the refining effect of the B element and the reliable predictive capability of the phase field model.
基金supported by the National Natural Science Foundation of China(Nos.50572006 and 50632010)
文摘The process of 180°domain switching in PbTiO_3 single crystal under an antiparallel electric field was investigated by the three-dimensional phase field simulation,especially the effect of electric field on the type and duration of domain switching.It is found that the polarization reversal of domains takes place under an antiparallel electric field in PbTiO_3 single crystal.The results of the phase field simulation indicate that there is only 90°domain switching under a weak electric field.With the rise of the electric field,180°domain switching appears.If the electric field is strengthened further,90°domain switching disappears and the duration of domain switching is shortened.
基金supported financially by the National Natural Science Foundation of China (Nos. 51074156 and 50921002)
文摘In order to reduce the energy consumption and subsequent air pollution of coal-fired power station, based on the analysis to size and density distribution of particles from the recirculating load of the classifier of pulverizer, the separation experiment on sampling material from power plant with a dilute phase fluidized bed to remove pyrite and other minerals and numerical simulation on the separation process were done. The results show that the minimum fluidization velocity is 1.62 cm/s. Pyrite and other minerals in the material are separated. Ash of the upper and bottom layer material account for 33.34% and 73.42% respectively and sulfur content occupy 1.12% and 8.96% respectively. Scanning electron microscopy and spectroscopy tests show that sulfur in the bottom material exist in the form of pyrite. Numerical simulation on the flow field form of the dilute phase separation bed with gas-solid two phase and particle motion verifies the experimental results.
基金This work was supported by the Basic Science Center Program for Multiphase Evolution in Hypergravity of the National Natural Science Foundation of China(Grant No.51988101)the National Natural Science Foundation of China(Grant Nos.12192214 and 11972320)the Key Research Project of Zhejiang Laboratory(Grant No.2021PE0AC02).
文摘In order to understand the influence of supergravity on the microstructure of materials,crystal nucleation,dendritic growth,and polycrystal solidification under supergravity are investigated by using the modified nucleation theory and phase field models.Firstly,supergravity is considered in the nucleation theory by using pressure-dependent Gibbs free energy.It is found that the critical radius decreases and the nucleation rate increases when supergravity rises.Secondly,anisotropic heat transport is proposed in the phase field model to investigate the influence of supergravity on dendritic growth.Phase field simulations show that supergravity promotes the secondary dendritic growth in the direction parallel to supergravity.Finally,a multiply phase field model with pressure-dependent interfacial energy is employed to simulate the polycrystalline solidification under supergravity.Due to the depth-dependent pressure by supergravity,crystal grains are significantly refined by high pressure.In addition,gradient distribution of grain size is obtained in the solidification morphology of polycrystalline,which is consistent with previous experimental observations.Results of this work suggest that supergravity can be used to tune the microstructures and properties of materials.
基金funded by CEA,EDF and Framatomefinancial and scientific support of CEA Cadarache.
文摘Considering phase changes associated with a high-temperature molten material cooled down from the outside,this work presents an improvement of the modelling and the numerical simulation of such processes for an application pertaining to the safety of light water nuclear reactors.Postulating a core meltdown accident,the behaviour of the core melt(aka corium)into a steel vessel is of tremendous importance when evaluating the vessel integrity.Evaluating correctly the heat fluxes requires the numerical simulation of the interaction between the liquid material and its solid counterpart which forms during the solidification process,but also may melt back.To simulate this configuration,encoun-tered in various industrial applications,one considers a bi-phase model constituted by a liquid phase in contact and interaction with its solid phase.The liquid phase may solidify in presence of low energetic source,while the solid phase may melt due to an intense heat flux from the high-temperature liquid.In the frame of the in-house legacy code,several simplifying assumptions(0D multi-layer discretization,instantaneous heat transfer via a quadratic temperature profile in solids)are made for the modelling of such phase changes.In the present work,these shortcomings are illustrated and further overcome by solving a 2D heat conduction model in the solid by a mixed Raviart-Thomas finite element method coupled to the liquid phase due to heat and mass exchanges through Stefan condition.The liquid phase is modeled with a 0D multi-layer approach.The 0D-liquid and 2D-solid mod-els are coupled by a Stefan like phase change interface model.Several sanity checks are performed to assess the validity of the approach on 1D and 2D academical configurations for which exact or reference solutions are available.Then more advanced situations(genu-ine multi-dimensional phase changes and an"industrial-like scenario")are simulated to verify the appropriate behavior of the obtained coupled simulation scheme.
基金Supported by the Research Starting Funds for Imported Talents of Ningxia University under Grant No BQD2012011
文摘Three-dimensional simulations of ferroelectric hysteresis and butterfly loops are carried out based on solving the time dependent Ginzburg-Landau equations using a finite volume method. The influence of externally mechanical loadings with a tensile strain and a compressive strain on the hysteresis and butterfly loops is studied numerically. Different from the traditional finite element and finite difference methods, the finite volume method is applicable to simulate the ferroelectric phase transitions and properties of ferroelectric materials even for more realistic and physical problems.
文摘Al-Cu-Mg-Ag alloys have become a research hotspot because of its good heat resistance.Its excellent mechanical properties are inseparable from the regulation of the structure by researchers.The method of material structure simulation has become more and more perfect.This study employs numerical simulation to investigate the microstructure evolution of Al-Cu-Mg-Ag alloys during solidification with the aim of controlling its structure.The size distribution of Ti-containing particles in an Al-Ti-B master alloy was characterized via microstructure observation,serving as a basis for optimizing the nucleation density parameters for particles of varying radii in the phase field model.The addition of refiner inhibited the growth of dendrites and no longer produced coarse dendrites.With the increase of refiner,the grains gradually tended to form cellular morphology.The refined grains were about 100μm in size.Experimental validation of the simulated as-cast grain morphology was conducted.The samples were observed by metallographic microscope and scanning electron microscope.The addition of refiner had a significant effect on the refinement of the alloy,and the average grain size after refinement was also about 100μm.At the same time,the XRD phase identification of the alloy was carried out.The observation of the microstructure morphology under the scanning electron microscope showed that the precipitated phase was mainly concentrated on the grain boundary.The Al_(2)Cu accounted for about 5%,and the matrix phase FCC accounted for about 95%,which also corresponded well with the simulation results.
文摘The effects of applied tensile strain on the coherent α_2→O-phase transformation in Ti-Al-Nb alloys are explored bycomputer simulation using a phase-field method. The focus is on the influence of the applied strain direction onthe microstructure and volume fraction of the O-phase precipitates. It is found that altering applied strain directioncan modify microstructure of Ti-25Al-10～12Nb (at. pct) alloy during α_2→O-phase transformation effectively andfull laminate microstructure in the Ti-25Al-10Nb (at. pct) alloy can be realized by an applied strain only along thedirection 30°away from the α_2 phase <1010> in magnitude equivalent to the stress-free transformation strain. Thesimulation also shows that not only the magnitude of applied strain but also the applied strain direction influencesthe O-phase volume fraction and the effect of strain direction on the volume fraction is up to 25%.
基金Project supported by the National Magnetic Confinement Fusion Energy Research Project of China(Grant No.2015GB118001)the Fundamental Research Funds for the Central Universities,China(Grant No.DUT16RC(3)052)+1 种基金the National Basic Research Program of China(Grant No.2012CB619402)the NETL Project(Grant No.DE-FE0027776)
文摘A series of material parameters are derived from atomistic simulations and implemented into a phase field（PF） model to simulate void evolution in body-centered cubic（bcc） iron subjected to different irradiation doses at different temperatures.The simulation results show good agreement with experimental observations — the porosity as a function of temperature varies in a bell-shaped manner and the void density monotonically decreases with increasing temperatures; both porosity and void density increase with increasing irradiation dose at the same temperature. Analysis reveals that the evolution of void number and size is determined by the interplay among the production, diffusion and recombination of vacancy and interstitial.
文摘Modelling has become a more and more valuable tool in the design, control and development of steel processing. Empirical regression equations, physically based approachs, artificial neural networks and hybrid models are being theied in computer modelling. In all cases, relevant data are necessary, which can be most economically obtained by physical simulation. Physical simulation with a Gleeble simulator has been used in a large number of tasks at the University of Oulu for ten years in cooperotion with the Finnish metals industry. Some examples of these will be described and discussed below, such as the optimization of the recrystallization controlled rolling process, the improvement of the hot strength model for the control of coiling tension and the optimization of continuous strip annealing schedules.Finally,brief remarks will be then on a couple of projects now under way.
基金the financial support from the National Natural Science Foundation of China(Grant No.11972320)Zhejiang Provincial Natural Science Foundation(Grant No.LZ17A020001).
文摘Electrocaloric effect(ECE)of ferroelectrics has attracted considerable interest due to its potential application in environmentally friendly solid-state refrigeration.The discovery of giant ECE in ferroelectric thin films has greatly renewed the research activities and significantly stimulated experimental and theoretical investigations.In this review,the recent progress on the theoretical modeling of ECE in ferroelectric and antiferroelectric materials are introduced,which mainly focuses on the phase field modeling and first-principles based effective Hamiltonian method.We firstly provide the theoretical foundation and technique details for each method.Then a comprehensive review on the progress in the application of two methods and the strategies to tune the ECE are presented.Finally,we outline the practical procedure on the development of multi-scale computational method without experiemtal parameters for the screening of optimized electrocaloric materials.
基金Funding support from NSERC of Canadaa research fellowship at Department of Physics and Astronomy,University of British Columbia are acknowledged
文摘A strong analog classical simulation of general quantum evolution is proposed, which serves as a novel scheme in quantum computation and simulation. The scheme employs the approach of geometric quantum mechanics and quantum informational technique of quantum tomography, which applies broadly to cases of mixed states, nonunitary evolution, and infinite dimensional systems. The simulation provides an intriguing classical picture to probe quantum phenomena, namely, a coherent quantum dynamics can be viewed as a globally constrained classical Hamiltonian dynamics of a collection of coupled particles or strings. Efficiency analysis reveals a fundamental difference between the locality in real space and locality in Hilbert space, the latter enables efficient strong analog classical simulations. Examples are also studied to highlight the differences and gaps among various simulation methods.
基金funded by the National Strategic e-Science Program eSSENCE,the Göran Gustafsson Foundation,and the Knut and Alice Wallenberg Foundation through the Wallenberg Initiative Material Science for Sustainability(WISE)and the Wallenberg AI,Autonomous Systems and Software Program(WASP)Stiftelsen för Strategisk Forskning(SSF+3 种基金FFL18-0269)Knut and Alice Wallenberg(KAW)Foundation(grant 2017.0204)acknowledged for project funding and STandUp for Energy for base funding.Also,the Governmental Initiative for Excellence and Education for the Electrification of the Transport Sector using Battery Technologies(COMPEL)is acknowledged for fundingThe computations were enabled by resources provided by the National Academic Infrastructure for Supercomputing in Sweden(NAISS),partially funded by the Swedish Research Council through grant agreement no.2022-06725.None of the funders played any role in the study design,data collection,analysis and interpretation of data,or the writing of this manuscript.
文摘Metal anodes provide the highest energy density in batteries.However,they still suffer from electrode/electrolyte interface side reactions and dendrite growth,especially under fast-charging conditions.In this paper,we consider a phase-field model of electrodeposition in metal-anode batteries and provide a scalable,versatile framework for optimizing its chemical parameters.Our approach is based on Bayesian optimization and explores the parameter space with a high sample efficiency and a low computation complexity.We use this framework to find the optimal cell for suppressing dendrite growth and accelerating charging speed under constant voltage.We identify interfacial mobility as a key parameter,which should be maximized to inhibit dendrites without compromising the charging speed.The results are verified using extended simulations of dendrite evolution in charging half cells with lithium-metal anodes.
文摘Prolonged contact between a corrosive liquid and metal alloys can cause progressive dealloying.For one such process as liquid-metal dealloying(LMD),phase field models have been developed to understand the mechanisms leading to complex morphologies.However,the LMD governing equations in these models often involve coupled non-linear partial differential equations(PDE),which are challenging to solve numerically.In particular,numerical stiffness in the PDEs requires an extremely refined time step size(on the order of 10−12s or smaller).This computational bottleneck is especially problematic when running LMD simulation until a late time horizon is required.This motivates the development of surrogate models capable of leaping forward in time,by skipping several consecutive time steps at-once.In this paper,we propose a U-shaped adaptive Fourier neural operator(U-AFNO),a machine learning(ML)based model inspired by recent advances in neural operator learning.U-AFNO employs U-Nets for extracting and reconstructing local features within the physical fields,and passes the latent space through a vision transformer(ViT)implemented in the Fourier space(AFNO).We use U-AFNOs to learn the dynamics of mapping the field at a current time step into a later time step.We also identify global quantities of interest(QoI)describing the corrosion process(e.g.,the deformation of the liquid-metal interface,lost metal,etc.)and show that our proposed U-AFNO model is able to accurately predict the field dynamics,in spite of the chaotic nature of LMD.Most notably,our model reproduces the key microstructure statistics and QoIs with a level of accuracy on par with the high-fidelity numerical solver,while achieving a significant 11,200×speed-up on a high-resolution grid when comparing the computational expense per time step.Finally,we also investigate the opportunity of using hybrid simulations,in which we alternate forward leaps in time using the U-AFNO with high-fidelity time stepping.We demonstrate that while advantageous for some surrogate model design choices,our proposed U-AFNO model in fully auto-regressive settings consistently outperforms hybrid schemes.
基金supported by the National Natural Science Foundation of China(92463306)the Fundamental Research Funds for the Central Universities(FRF-TP-24-041A)the Open Project Fund from Guangdong Provincial Key Laboratory of Materials and Technology for Energy Conversion and Guangdong Technion-Israel Institute of Technology(MATEC2024KF008)。
文摘Ferroelectric material-based dielectric energy storage technology,with its high energy density,high power density,fast charging/discharging speed,long service life,and good high-temperature stability,holds broad application prospects in renewable energy and electric vehicles.
基金Project (50871039) supported by the National Natural Science Foundation of ChinaProject (2011ZB0007) supported by the Fundamental Research Funds for Central Universities of ChinaProject (201104090881) support by China Postdoctoral Science Foundation
文摘The phase field method was applied to study the microstructure evolution of Ni4Ti3 precipitates during stress-free and stress-assisted aging of bi-crystalline NiTi shape memory alloys （SAMs） with two different initial Ni-contents of 51.5% and 52.5% （mole fraction）, respectively. The simulation results show that, during stress-free aging of the NiTi alloy with a low supersaturation of Ni （i.e., Ti-51.5%Ni）, the Ni4Ti3 precipitates exhibit a heterogeneous distribution with a high number density of particles at the grain boundary, leaving most of the grain interiors free of precipitates; while for the NiTi alloy with a high supersaturation of Ni （i.e., Ti-52.5%Ni）, the Ni4Ti3 precipitates show a homogeneous distribution across the entire simulation system. The stress-assisted aging can give rise to homogeneous distribution of the precipitates, regardless of the initial Ni-content; however, the distribution of variant type within the two grains is heterogeneous.
基金Project supported by the the Foundation of Beijing Jiaotong University(KCRC14002536)
文摘In high temperature oxidation environment, the oxidation reaction will induce variations in material parameters, such as Young's modulus, thermal expansion coefficient (CTE), coefficient of oxygen diffusion (COD), etc. The oxidation -induced material parameter variations should be considered in high temperature mechanical analysis. In this paper, high temperature oxidation behavior of an oxide film/metal substrate system was investigated through a modified phase field approach. The oxidative stress and oxidation weight gain induced by high temperature oxidation were studied. Effects of Young's modulus, COD and CTE on oxidative stress in the oxide film were studied particularly. The simulation results showed that a better agreement with the experimental results could be obtained when considering the oxidation -induced material parameter variations in the high temperature mechanical analysis of oxide film/metal substrate system. The simulation results demonstrated that oxidative stress and oxidation weight gain were more sensitive to the variation of Young's modulus than to the variations of COD and CTE.
