It is well known that coarse-grained super-elastic NiTi shape memory alloys(SMAs)exhibit localized rather than homogeneous martensite transformation(MT),which,however,can be strongly influenced by either internal size...It is well known that coarse-grained super-elastic NiTi shape memory alloys(SMAs)exhibit localized rather than homogeneous martensite transformation(MT),which,however,can be strongly influenced by either internal size(grain size,GS)or the external size(geometric size).The coupled effect of GS and geometric size on the functional properties has not been clearly understood yet.In this work,the super-elasticity,one-way,and stress-assisted two-way shape memory effects of the polycrystalline NiTi SMAs with different aspect ratios(length/width for the gauge section)and different GSs are investigated based on the phase field method.The coupled effect of the aspect ratio and GS on the functional properties is adequately revealed.The simulated results indicate that when the aspect ratio is lower than about 4:1,the stress biaxiality and stress heterogeneity in the gauge section of the sample become more and more obvious with decreasing the aspect ratio,which can significantly influence the microstructure evolution in the process involving external stress.Therefore,the corresponding functional property is strongly dependent on the aspect ratio.With decreasing the GS and the aspect ratio(to be lower than 4:1),both the aspect ratio and GS can affect the MT or martensite reorientation in each grain and the interaction among grains.Thus,due to the strong internal constraint(i.e.,the constraint of grain boundary)and the external constraint(i.e.,the constraint of geometric boundary),the capabilities of the functional properties of NiTi SMAs are gradually weakened and highly dependent on these two factors.展开更多
Phase equilibrium modeling using internally consistent thermodynamic dataset and associated activity-composition(a-x)models are very helpful for quantifying P-T evolution for eclogite,which is the basis for decipherin...Phase equilibrium modeling using internally consistent thermodynamic dataset and associated activity-composition(a-x)models are very helpful for quantifying P-T evolution for eclogite,which is the basis for deciphering the geodynamic processes in subduction zones.In this study,we apply different versions of datasets(ds55 and ds62)and associated a-x relations to a wellestablished LT-HP eclogite at Huwan in the classic western Dabie orogen to constrain its P-T evolution.The eclogite comprises garnet+omphacite+amphibole+white mica+epidote+quartz+chlorite+rutile/ilmenite/sphene.Garnet porphyroblasts show mono-variation in the end members(spessartine from 17 mol%to 0,pyrope from 2 mol%to 18 mol%,almandine from 47 mol%to 64mol%and grossular from 35 mol%to 18 mol%)from core to rim.Phase diagrams combined with compositional isopleth thermobarometry show that dataset ds62 and associated a-x relations yield P_(max)of~33 kbar at~560℃,conflicting with our petrological observations and previous studies.On the other hand,phase equilibrium modeling using dataset ds62 and a revised symmetric garnet a-x model irrespective of Fe^(3+)(O)gives P_(max)of~27 kbar at~560℃,consistent with the results using dataset ds55 and associated a-x relations.Therefore,we recommend a symmetric model for garnet involving py,alm,gr and spss,without Fe~(3+)components,instead of the asymmetric garnet a-x relations involving py,alm,gr,spss and kho by White et al.(2014),for calculating phase diagrams for LT-(U)HP eclogite when using dataset ds62.In this study,the defined P-T path is characterized by a segment of the prograde evolution showing a first moderate slope,followed by gentle then steep slopes,representing the thermal structure evolution recorded by slab surface during continental subduction.Our work combined with previous studies conclude that in western Dabie,the Huwan HP eclogite belt to the north and the Hong'an HP eclogite belt to the south belong to the same HP slice overlying the Xinxian UHP slice.展开更多
Phase field method offers the prospect of being able to perform realistic numerical experiments on dendrite growth in metallic systems. In this study, the growth process of multiple dendrites in AI-2-mole-%-Si binary ...Phase field method offers the prospect of being able to perform realistic numerical experiments on dendrite growth in metallic systems. In this study, the growth process of multiple dendrites in AI-2-mole-%-Si binary alloy under isothermal solidification was simulated using phase field model. The simulation results showed the impingement of arbitrarily oriented crystals and the competitive growth among the grains during solidification. With the increase of growing time, the grains begin to coalesce and impinge the adjacent grains. When the dendrites start to impinge, the dendrite growth is obviously inhibited.展开更多
Single dendrite and multi-dendrite growth for Al-2 mol pct Si alloy during isothermal solidification are simulated by phase field method. In the case of single equiaxed dendrite growth, the secondary and the necking p...Single dendrite and multi-dendrite growth for Al-2 mol pct Si alloy during isothermal solidification are simulated by phase field method. In the case of single equiaxed dendrite growth, the secondary and the necking phenomenon can be observed. For multi-dendrite growth, there exists the competitive growth among the dendrites during solidification. As solidification proceeds, growing and coarsening of the primary arms occurs, together with the branching and coarsening of the secondary arms. When the diffusion fields of dendrite tips come into contact with those of the branches growing from the neighboring dendrites, the dendrites stop growing and being to ripen and thicken.展开更多
The Precambrian lower crust rocks at the southeastern margin of the North China Craton （NCC） are mainly exposed as granulite xenoliths hosted by Mesozoic dioritic porphyry and metamorphic terrains in the Xuzhou-Suzh...The Precambrian lower crust rocks at the southeastern margin of the North China Craton （NCC） are mainly exposed as granulite xenoliths hosted by Mesozoic dioritic porphyry and metamorphic terrains in the Xuzhou-Suzhou area. Garnet amphiholites and garnet granulites are two kinds of typical lower-crustal xenoliths and were selected to reconstruct different stages of the metamorphic process. In this study, in view of multistage metamorphic evolution and reworking, phase equilibria modeling was used for the first time to better constrain peak P-T conditions of the xenoliths. Some porphyroblastic garnets have a weak zonal structure in composition with homogeneous cores and were surrounded by thin rims with an increase in XMg and a decrease in X Ca （or X Mg）- Clinopyroxene contain varying amounts of Na2O and Al2O3 as well as amphibole of TiO2, while plagioclases are different in calcium contents. Peak metamorphic P-T conditions are calculated by the smallest garnet x（g） （Fe2＋/（Fe2＋＋Mg）） contours and the smallest plagioclase ca（pl） （Ca/（Ca＋Na）） contours in NCFMASHTO （Na2O-CaO-FeO-MgO-Al2O3-SiO2- H20-TiO2-Fe2O3） system, which are consistent with those estimated by conventional geothermobarometry. The new results show that the peak and decompressional P-T conditions for the rocks are 850-900 ℃/ 1.4-1.6 GPa and 820-850 ℃/0.9-1.3 GPa, respectively, suggestive of high and middle-low pressure granulite-facies metamorphism. Combined with previous zircon U-Pb dating and conventional geothermobarometry data, it is indicated that the xenoliths experienced a clockwise P-T-t evolution with nearisothermal deeompressional process, suggestive of the Paleoproterozoic subduction-collision setting. In this regard, the studied region together with Jiao-Liao-Ji belt is further documented to make up a Paleopro- terozoic collisional orogen in the eastern block of the NCC.展开更多
Garnet amphibolite is one of the common metabasic rocks exposed in collisional orogenic belt,the metamorphic evolution of which is associated closely with orogenic processes.The Yaganbuyang garnet amphibolites occur a...Garnet amphibolite is one of the common metabasic rocks exposed in collisional orogenic belt,the metamorphic evolution of which is associated closely with orogenic processes.The Yaganbuyang garnet amphibolites occur as blocks hosted by massive granitic gneiss,and consist mainly of hornblende,garnet,clinopyroxene,plagioclase,biotite,quartz with minor rutile/ilmenite and phengitic muscovite.These garnet amphibolites were interpreted to have experienced decompression-dominated evolution that can be divided into three generations(M1,M2,M3),based on the petrographic observations and phase equilibria modeling calculated by THERMOCALC.The assemblage of the first generation(M1)is inferred to possibly be dominated by garnet+omphacite+rutile+phengite+quartz,which is modeled to be roughly stable at P>25 kbar and T>800℃.The second generation(M2)is characterized by the local symplectites of clinopyroxene+plagioclase produced from omphacite,indicating a near-isothermal decompression from~23.8 kbar/875℃to~10 kbar/852℃.The third generation(M3)is marked by the kelyphitic rims of plagioclase+hornblende around garnet and of hornblende+ilmenite around clinopyroxene,involving the late-stage retrogression from~9.8 kbar/848℃to~5.8 kbar/645℃.Zircon U-Pb dating yielded one group metamorphic age of c.500 Ma that is interpreted to represent the timing of the peak eclogite-facies metamorphism.A combination of petrography observation,phase modeling results and geochronology data suggests that the Yaganbuyang garnet amphibolites have once undergone eclogite-facies metamorphism by continental subduction rather than crustal thickening.Therefore,the Yaganbuyang area is an eastward extension part of the South Altyn HP-UHP metamorphic belt.展开更多
Ab st ra ct Nanocrystalline materials exhibit unique properties due to their extremely high grain boundary(GB) density.However,this high-density characteristic induces grain coarsening at elevated temperatures,thereby...Ab st ra ct Nanocrystalline materials exhibit unique properties due to their extremely high grain boundary(GB) density.However,this high-density characteristic induces grain coarsening at elevated temperatures,thereby limiting the widespread application of nanocrystalline materials.Recent experimental observations revealed that GB segregation and second-phase pinning effectively hinder GB migration,thereby improving the stability of nanocry stalline materials.In this study,a mouified phase-field model that integrates mismatch strain,solute segregation and precipitation was developed to evaluate the influence of lattice misfit on the thermal stability of nanocrystalline alloys.The simulation results indicated that introducing a suitable mismatch strain can effectively enhance the microstructural stability of nanocrystalline alloys.By synergizing precipitation with an appropriate lattice misfit,the formation of second-phase particles in the bulk grains can be suppressed,thereby facilitating solute segregation/precipitation at the GBs.This concentrated solute segregation and precipitation at the GBs effectively hinders grain migration,thereby preventing grain coarsening.These findings provide a new perspective on the design and regulation of nanocrystalline alloys with enhanced thermal stability.展开更多
Different fused-core stationary phase chemistries（C18,Amide,Phenyl-hexyl and Peptide ES-C18） were used for the analysis of 21 structurally representative model peptides.In addition,the effects of the mobile phase co...Different fused-core stationary phase chemistries（C18,Amide,Phenyl-hexyl and Peptide ES-C18） were used for the analysis of 21 structurally representative model peptides.In addition,the effects of the mobile phase composition（ACN or MeOH as organic modifier;formic acid or acetic acid,as acidifying component） on the column selectivity,peak shape and overall chromatographic performance were evaluated.The RP-amide column,combined with a formic acid-acetonitrile based gradient system,performed as best.A peptide reversed-phase retention model is proposed,consisting of 5 variables：log SumAA,log Sv,clog P,log nHDon and log nHAcc.Quantitative structure-retention relationship（QSRR） models were constructed for 16 different chromatographic systems.The accuracy of this peptide retention model was demonstrated by the comparison between predicted and experimentally obtained retention times,explaining on average 86% of the variability.Moreover,using an external set of 5 validation peptides,the predictive power of the model was also demonstrated.This peptide retention model includes the novel in-silico calculated amino acid descriptor,AA,which was calculated from log P,3D-MoRSE,RDF and WHIM descriptors.展开更多
An optimized device structure for reducing the RESET current of phase-change random access memory （PCRAM） with blade-type like （BTL） phase change layer is proposed. The electrical thermal analysis of the BTL cell ...An optimized device structure for reducing the RESET current of phase-change random access memory （PCRAM） with blade-type like （BTL） phase change layer is proposed. The electrical thermal analysis of the BTL cell and the blade heater contactor structure by three-dimensional finite element modeling are compared with each other during RESET operation. The simulation results show that the programming region of the phase change layer in the BTL cell is much smaller, and thermal electrical distributions of the BTL cell are more concentrated on the TiN/GST interface. The results indicate that the BTL cell has the superiorities of increasing the heating efficiency, decreasing the power consumption and reducing the RESET current from 0.67mA to 0.32mA. Therefore, the BTL cell will be appropriate for high performance PCRAM device with lower power consumption and lower RESET current.展开更多
The ring-banded spherulite is a special morphology of polymer crystals and has attracted considerable attention over recent decades. In this study, a new phase field model with polymer characteristics is established t...The ring-banded spherulite is a special morphology of polymer crystals and has attracted considerable attention over recent decades. In this study, a new phase field model with polymer characteristics is established to investigate the emergence and formation mechanism of the ring-banded spherulites of crystalline polymers. The model consists of a nonconserved phase field representing the phase transition and a temperature field describing the diffusion of the released latent heat. The corresponding model parameters can be obtained from experimentally accessible material parameters.Two-dimensional calculations are carried out for the ring-banded spherulitic growth of polyethylene film under a series of crystallization temperatures. The results of these calculations demonstrate that the formation of ring-banded spherulites can be triggered by the self-generated thermal field. Moreover, some temperature-dependent characteristics of the ring-banded spherulites observed in experiments are reproduced by simulations, which may help to study the effects of crystallization temperature on the ring-banded structures.展开更多
As the demand for advanced material design and performance prediction continues to grow,traditional phase-field models are increasingly challenged by limitations in computational efficiency and predictive accuracy,par...As the demand for advanced material design and performance prediction continues to grow,traditional phase-field models are increasingly challenged by limitations in computational efficiency and predictive accuracy,particularly when addressing high-dimensional and complex data in multicomponent systems.To overcome these challenges,this study proposes an innovative model,LSGWO-BP,which integrates an improved Grey Wolf Optimizer(GWO)with a backpropagation neural network(BP)to enhance the accuracy and efficiency of quasi-phase equilibrium predictions within the KKS phase-field framework.Three mapping enhancement strategies were investigated–Circle-Root,Tent-Cosine,and Logistic-Sine mappings-with the Logistic mapping further improved via Sine perturbation to boost global search capability and convergence speed in large-scale,complex data scenarios.Evaluation results demonstrate that the LSGWO-BP model significantly outperforms conventional machine learning approaches in predicting quasi-phase equilibrium,achieving a 14%–28%reduction in mean absolute error(MAE).Substantial improvements were also observed in mean squared error,root mean squared error,and mean absolute percentage error,alongside a 7%–33%increase in the coefficient of determination(R2).Furthermore,the model exhibits strong potential for microstructural simulation applications.Overall,the study confirms the effectiveness of the LSGWO-BP model in materials science,especially in enhancing phase-field modeling efficiency and enabling accurate,intelligent prediction for multicomponent alloy systems,thereby offering robust support for microstructure prediction and control.展开更多
In this study,a powerful thermo-hydro-mechanical(THM)coupling solution scheme for saturated poroelastic media involving brittle fracturing is developed.Under the local thermal non-equilibrium(LTNE)assumption,this sche...In this study,a powerful thermo-hydro-mechanical(THM)coupling solution scheme for saturated poroelastic media involving brittle fracturing is developed.Under the local thermal non-equilibrium(LTNE)assumption,this scheme seamlessly combines the material point method(MPM)for accurately tracking solid-phase deformation and heat transport,and the Eulerian finite element method(FEM)for effectively capturing fluid flow and heat advection-diffusion behavior.The proposed approach circumvents the substantial challenges posed by large nonlinear equation systems with the monolithic solution scheme.The staggered solution process strategically separates each physical field through explicit or implicit integration.The characteristic-based method is used to stabilize advection-dominated heat flows for efficient numerical implementation.Furthermore,a fractional step approach is employed to decompose fluid velocity and pressure,thereby suppressing pore pressure oscillation on the linear background grid.The fracturing initiation and propagation are simulated by a rate-dependent phase field model.Through a series of quasi-static and transient simulations,the exceptional performance and promising potential of the proposed model in addressing THM fracturing problems in poro-elastic media is demonstrated.展开更多
A thermodynamic consistent phase field model is developed to describe the sintering process with multiphase powders. In this model, the interface region is assumed to be a mixture of different phases with the same che...A thermodynamic consistent phase field model is developed to describe the sintering process with multiphase powders. In this model, the interface region is assumed to be a mixture of different phases with the same chemical potential, but with different compositions. The interface diffusion and boundary diffusion are also considered in the model. As an example, the model is applied to the sintering process with Fe-Cu powders. The free energy of each phase is described by the well-developed thermodynamic models, together with the published optimized parameters. The microstructure and solute distribution during the sintering process can both be obtained quantitively.展开更多
A novel approach based on the quantitative phase field model was proposed to calculate the interface mobility and applied to the α/β interface of a ternary Ti-6Al-4V alloy.Phase field simulations indicate that the h...A novel approach based on the quantitative phase field model was proposed to calculate the interface mobility and applied to the α/β interface of a ternary Ti-6Al-4V alloy.Phase field simulations indicate that the higher interface mobility leads to the faster transformation rate,but only a unique value of interface mobility matches the diffusion equation under the diffusion-controlled condition.By comparing the transformation kinetics from phase field simulations with that from classical diffusion equation,the interface mobility at different temperatures can be obtained.The results show that the calculated interface mobility increases with increasing temperature and accords with Arrhenius equation very well.展开更多
The pre-precipitation processes of γ＇ phase in Ni-Al-Ti alloy with different chemical compositions are investigated by microscopic phase-field dynamics model. The simulation results show that the early precip...The pre-precipitation processes of γ＇ phase in Ni-Al-Ti alloy with different chemical compositions are investigated by microscopic phase-field dynamics model. The simulation results show that the early precipitated phase with L10 structure is formed before the formation of γ＇ phase. With the increase of Al content, the composition of precipitated phase is transformed from the co-existence of γ＇ phase and material phase into single y phase. Furthermore, excessive Al content can stimulate the production of γ＇ phase, and the conversion time from L10 phase to L12 phase will lag behind other samples with lower Al con-tent. By analyzing the occupation probability of Ti, it can be found that the solid solution strengthening effect of Ti is reduced with the increase of Al component.展开更多
In the present study, the influence of natural convection on the lamellar eutectic growth is determined by a phase-field-lattice Boltzmann study for Al-Cu eutectic alloy. The mass difference resulting from concentrati...In the present study, the influence of natural convection on the lamellar eutectic growth is determined by a phase-field-lattice Boltzmann study for Al-Cu eutectic alloy. The mass difference resulting from concentration difference led to the fluid flow, and a robust parallel and adaptive mesh refinement algorithm was employed to improve the computational efficiency without any compromising accuracy. Results show that the existence of natural convection would affect the growth undercooling and thus control the interface shape by adjusting the lamellar width. In particular, by alternating the magnitude of the solute expansion coefficient, the strength of the natural convection is changed. Corresponding microstructure patterns are discussed and compared with those under no-convection conditions.展开更多
Vapor-liquid phase equilibrium data including composition,densities,molar volume and equilibrium constant of isobutanol in supercritical carbon dioxide from 313.2K to 353.2K were measured in a variable-volume visual c...Vapor-liquid phase equilibrium data including composition,densities,molar volume and equilibrium constant of isobutanol in supercritical carbon dioxide from 313.2K to 353.2K were measured in a variable-volume visual cell.The properties of critical point were obtained by extrapolation.The results showed that critical temperature,critical pressure and critical compressibility factor of CO2-isobutanol system decreased with the increase of critical CO2 content.The phase equilibrium model was established by Peng-Robinson equation of state and van der Waals-2 mixing regulation,and model parameters were determined by optimization calculation of nonlinear least square method.The correlation between calculated values and the experimental data showed good agreement.展开更多
Fracture is a very common failure mode of the composite materials,which seriously affects the reliability and service-life of composite materials.Therefore,the study of the fracture behavior of the composite materials...Fracture is a very common failure mode of the composite materials,which seriously affects the reliability and service-life of composite materials.Therefore,the study of the fracture behavior of the composite materials is of great significance and necessity,which demands an accurate and efficient numerical tool in general cases because of the complexity of the arising boundary-value or initial-boundary value problems.In this paper,a phase field model is adopted and applied for the numerical simulation of the crack nucleation and propagation in brittle linear elastic two-phase perforated/particulate composites under a quasi-static tensile loading.The phase field model can well describe the initiation,propagation and coalescence of the cracks without assuming the existence and the geometry of the initial cracks in advance.Its numerical implementation is realized within the framework of the finite element method(FEM).The accuracy and the efficiency of the present phase field model are verified by the available reference results in literature.In the numerical examples,we first study and discuss the influences of the hole/particle size on the crack propagation trajectory and the force-displacement curve.Then,the effects of the hole/particle shape on the crack initiation and propagation are investigated.Furthermore,numerical examples are presented and discussed to show the influences of the hole/particle location on the crack initiation and propagation characteristics.It will be demonstrated that the present phase field model is an efficient tool for the numerical simulation of the crack initiation and propagation problems in brittle two-phase composite materials,and the corresponding results may play an important role in predicting and preventing possible hazardous crack initiation and propagation in engineering applications.展开更多
A phase field model is developed to simulate the grain evolution of 17-4PH steel during cyclic heat treatment （CHT）. Our simulations successfully reproduce the grain morphologies of every CHT. In the process of ever...A phase field model is developed to simulate the grain evolution of 17-4PH steel during cyclic heat treatment （CHT）. Our simulations successfully reproduce the grain morphologies of every CHT. In the process of every CHT, phase transformation recrystallization happens. The recrystallized grains appear mainly on the original grain boundaries. The average grain size of 13.2 μm obtained by 1040 ℃×1 h solution treatment for this experimental steel can be refined to 2.2 μm after five CHT＇s. Furthermore, the effects of phenomenological parameters in our model are discussed.展开更多
Numerous models have been proposed in the literature to include phase change into numerical simulations of two-phase flows.This review paper presents the modeling options that have been taken in order to obtain a mode...Numerous models have been proposed in the literature to include phase change into numerical simulations of two-phase flows.This review paper presents the modeling options that have been taken in order to obtain a model for violent separated flows with application to sloshing wave impacts.A relaxation model based on linear non-equilibrium thermodynamics has been chosen to compute the rate of phase change.The integration in the system of partial differential equations is done through a non-conservative advection term.For each of these modelling choices,some alternative models from the literature are presented and discussed.The theoretical framework for all phase change model(conservation equations and entropy growth)is also summarized.展开更多
基金supported by the National Natural Science Foundation of China (Grant Nos.12202294 and 12022208)the Project funded by China Postdoctoral Science Foundation (Grant No.2022M712243)the Fundamental Research Funds for the Central Universities (Grant No.2023SCU12098).
文摘It is well known that coarse-grained super-elastic NiTi shape memory alloys(SMAs)exhibit localized rather than homogeneous martensite transformation(MT),which,however,can be strongly influenced by either internal size(grain size,GS)or the external size(geometric size).The coupled effect of GS and geometric size on the functional properties has not been clearly understood yet.In this work,the super-elasticity,one-way,and stress-assisted two-way shape memory effects of the polycrystalline NiTi SMAs with different aspect ratios(length/width for the gauge section)and different GSs are investigated based on the phase field method.The coupled effect of the aspect ratio and GS on the functional properties is adequately revealed.The simulated results indicate that when the aspect ratio is lower than about 4:1,the stress biaxiality and stress heterogeneity in the gauge section of the sample become more and more obvious with decreasing the aspect ratio,which can significantly influence the microstructure evolution in the process involving external stress.Therefore,the corresponding functional property is strongly dependent on the aspect ratio.With decreasing the GS and the aspect ratio(to be lower than 4:1),both the aspect ratio and GS can affect the MT or martensite reorientation in each grain and the interaction among grains.Thus,due to the strong internal constraint(i.e.,the constraint of grain boundary)and the external constraint(i.e.,the constraint of geometric boundary),the capabilities of the functional properties of NiTi SMAs are gradually weakened and highly dependent on these two factors.
基金financially supported by the National Natural Science Foundation of China(No.41930215)the Fundamental Research Funds for the Central Universities,China University of Geosciences(Wuhan)。
文摘Phase equilibrium modeling using internally consistent thermodynamic dataset and associated activity-composition(a-x)models are very helpful for quantifying P-T evolution for eclogite,which is the basis for deciphering the geodynamic processes in subduction zones.In this study,we apply different versions of datasets(ds55 and ds62)and associated a-x relations to a wellestablished LT-HP eclogite at Huwan in the classic western Dabie orogen to constrain its P-T evolution.The eclogite comprises garnet+omphacite+amphibole+white mica+epidote+quartz+chlorite+rutile/ilmenite/sphene.Garnet porphyroblasts show mono-variation in the end members(spessartine from 17 mol%to 0,pyrope from 2 mol%to 18 mol%,almandine from 47 mol%to 64mol%and grossular from 35 mol%to 18 mol%)from core to rim.Phase diagrams combined with compositional isopleth thermobarometry show that dataset ds62 and associated a-x relations yield P_(max)of~33 kbar at~560℃,conflicting with our petrological observations and previous studies.On the other hand,phase equilibrium modeling using dataset ds62 and a revised symmetric garnet a-x model irrespective of Fe^(3+)(O)gives P_(max)of~27 kbar at~560℃,consistent with the results using dataset ds55 and associated a-x relations.Therefore,we recommend a symmetric model for garnet involving py,alm,gr and spss,without Fe~(3+)components,instead of the asymmetric garnet a-x relations involving py,alm,gr,spss and kho by White et al.(2014),for calculating phase diagrams for LT-(U)HP eclogite when using dataset ds62.In this study,the defined P-T path is characterized by a segment of the prograde evolution showing a first moderate slope,followed by gentle then steep slopes,representing the thermal structure evolution recorded by slab surface during continental subduction.Our work combined with previous studies conclude that in western Dabie,the Huwan HP eclogite belt to the north and the Hong'an HP eclogite belt to the south belong to the same HP slice overlying the Xinxian UHP slice.
基金supported by the Doctor Foundational Research Project in Shenyang Ligong University(Serial Number:0010).
文摘Phase field method offers the prospect of being able to perform realistic numerical experiments on dendrite growth in metallic systems. In this study, the growth process of multiple dendrites in AI-2-mole-%-Si binary alloy under isothermal solidification was simulated using phase field model. The simulation results showed the impingement of arbitrarily oriented crystals and the competitive growth among the grains during solidification. With the increase of growing time, the grains begin to coalesce and impinge the adjacent grains. When the dendrites start to impinge, the dendrite growth is obviously inhibited.
基金financially supported by the Educational Department of Liaoning Province (No.20060744)the Shenyang Nurturing Young Scientific Technological Talents Items (No.1081230-1-00)
文摘Single dendrite and multi-dendrite growth for Al-2 mol pct Si alloy during isothermal solidification are simulated by phase field method. In the case of single equiaxed dendrite growth, the secondary and the necking phenomenon can be observed. For multi-dendrite growth, there exists the competitive growth among the dendrites during solidification. As solidification proceeds, growing and coarsening of the primary arms occurs, together with the branching and coarsening of the secondary arms. When the diffusion fields of dendrite tips come into contact with those of the branches growing from the neighboring dendrites, the dendrites stop growing and being to ripen and thicken.
基金financially supported by the National Natural Science Foundation of China (No. 41773020)the National Basic Research Program of China (No. 2015CB856104)the PhD Foundation of the Ministry of Education of China (No. 20133402130008)
文摘The Precambrian lower crust rocks at the southeastern margin of the North China Craton （NCC） are mainly exposed as granulite xenoliths hosted by Mesozoic dioritic porphyry and metamorphic terrains in the Xuzhou-Suzhou area. Garnet amphiholites and garnet granulites are two kinds of typical lower-crustal xenoliths and were selected to reconstruct different stages of the metamorphic process. In this study, in view of multistage metamorphic evolution and reworking, phase equilibria modeling was used for the first time to better constrain peak P-T conditions of the xenoliths. Some porphyroblastic garnets have a weak zonal structure in composition with homogeneous cores and were surrounded by thin rims with an increase in XMg and a decrease in X Ca （or X Mg）- Clinopyroxene contain varying amounts of Na2O and Al2O3 as well as amphibole of TiO2, while plagioclases are different in calcium contents. Peak metamorphic P-T conditions are calculated by the smallest garnet x（g） （Fe2＋/（Fe2＋＋Mg）） contours and the smallest plagioclase ca（pl） （Ca/（Ca＋Na）） contours in NCFMASHTO （Na2O-CaO-FeO-MgO-Al2O3-SiO2- H20-TiO2-Fe2O3） system, which are consistent with those estimated by conventional geothermobarometry. The new results show that the peak and decompressional P-T conditions for the rocks are 850-900 ℃/ 1.4-1.6 GPa and 820-850 ℃/0.9-1.3 GPa, respectively, suggestive of high and middle-low pressure granulite-facies metamorphism. Combined with previous zircon U-Pb dating and conventional geothermobarometry data, it is indicated that the xenoliths experienced a clockwise P-T-t evolution with nearisothermal deeompressional process, suggestive of the Paleoproterozoic subduction-collision setting. In this regard, the studied region together with Jiao-Liao-Ji belt is further documented to make up a Paleopro- terozoic collisional orogen in the eastern block of the NCC.
基金supported by the National Natural Science Foundation of China(Nos.42030307,41972054,41430209,41672187,41902051)the MOST Special Fund from the State Key Laboratory of Continental Dynamics,Xi’an,China。
文摘Garnet amphibolite is one of the common metabasic rocks exposed in collisional orogenic belt,the metamorphic evolution of which is associated closely with orogenic processes.The Yaganbuyang garnet amphibolites occur as blocks hosted by massive granitic gneiss,and consist mainly of hornblende,garnet,clinopyroxene,plagioclase,biotite,quartz with minor rutile/ilmenite and phengitic muscovite.These garnet amphibolites were interpreted to have experienced decompression-dominated evolution that can be divided into three generations(M1,M2,M3),based on the petrographic observations and phase equilibria modeling calculated by THERMOCALC.The assemblage of the first generation(M1)is inferred to possibly be dominated by garnet+omphacite+rutile+phengite+quartz,which is modeled to be roughly stable at P>25 kbar and T>800℃.The second generation(M2)is characterized by the local symplectites of clinopyroxene+plagioclase produced from omphacite,indicating a near-isothermal decompression from~23.8 kbar/875℃to~10 kbar/852℃.The third generation(M3)is marked by the kelyphitic rims of plagioclase+hornblende around garnet and of hornblende+ilmenite around clinopyroxene,involving the late-stage retrogression from~9.8 kbar/848℃to~5.8 kbar/645℃.Zircon U-Pb dating yielded one group metamorphic age of c.500 Ma that is interpreted to represent the timing of the peak eclogite-facies metamorphism.A combination of petrography observation,phase modeling results and geochronology data suggests that the Yaganbuyang garnet amphibolites have once undergone eclogite-facies metamorphism by continental subduction rather than crustal thickening.Therefore,the Yaganbuyang area is an eastward extension part of the South Altyn HP-UHP metamorphic belt.
基金financially supported by the National Natural Science Foundation of China (Nos.52122408, 51901013,51971018,52101188,52225103,52071023 and U20B2025)the Funds for Creative Research Groups of NSFC (No.51921001)the financial support from the Fundamental Research Funds for the Central Universities (University of Science and Technology Beijing,Nos.FRF-TP-2021-04C1 and 06500135)。
文摘Ab st ra ct Nanocrystalline materials exhibit unique properties due to their extremely high grain boundary(GB) density.However,this high-density characteristic induces grain coarsening at elevated temperatures,thereby limiting the widespread application of nanocrystalline materials.Recent experimental observations revealed that GB segregation and second-phase pinning effectively hinder GB migration,thereby improving the stability of nanocry stalline materials.In this study,a mouified phase-field model that integrates mismatch strain,solute segregation and precipitation was developed to evaluate the influence of lattice misfit on the thermal stability of nanocrystalline alloys.The simulation results indicated that introducing a suitable mismatch strain can effectively enhance the microstructural stability of nanocrystalline alloys.By synergizing precipitation with an appropriate lattice misfit,the formation of second-phase particles in the bulk grains can be suppressed,thereby facilitating solute segregation/precipitation at the GBs.This concentrated solute segregation and precipitation at the GBs effectively hinders grain migration,thereby preventing grain coarsening.These findings provide a new perspective on the design and regulation of nanocrystalline alloys with enhanced thermal stability.
基金funded by a Ph.D.grant of "Institute for the Promotion of Innovation through Science and Technology in Flanders(IWT-Vlaanderen)"(No.091241 for MD and 073402 for SVD)the Special Research Fund of the Ghent University (Grant no.BOF 01J22510 for EW and BOF 01D38811 for SS)
文摘Different fused-core stationary phase chemistries（C18,Amide,Phenyl-hexyl and Peptide ES-C18） were used for the analysis of 21 structurally representative model peptides.In addition,the effects of the mobile phase composition（ACN or MeOH as organic modifier;formic acid or acetic acid,as acidifying component） on the column selectivity,peak shape and overall chromatographic performance were evaluated.The RP-amide column,combined with a formic acid-acetonitrile based gradient system,performed as best.A peptide reversed-phase retention model is proposed,consisting of 5 variables：log SumAA,log Sv,clog P,log nHDon and log nHAcc.Quantitative structure-retention relationship（QSRR） models were constructed for 16 different chromatographic systems.The accuracy of this peptide retention model was demonstrated by the comparison between predicted and experimentally obtained retention times,explaining on average 86% of the variability.Moreover,using an external set of 5 validation peptides,the predictive power of the model was also demonstrated.This peptide retention model includes the novel in-silico calculated amino acid descriptor,AA,which was calculated from log P,3D-MoRSE,RDF and WHIM descriptors.
基金Supported by the Strategic Priority Research Program of the Chinese Academy of Sciences under Grant No XDA09020402the National Integrate Circuit Research Program of China under Grant No 2009ZX02023-003+1 种基金the National Natural Science Foundation of China under Grant Nos 61261160500,61376006,61401444 and 61504157the Science and Technology Council of Shanghai under Grant Nos 14DZ2294900,15DZ2270900 and 14ZR1447500
文摘An optimized device structure for reducing the RESET current of phase-change random access memory （PCRAM） with blade-type like （BTL） phase change layer is proposed. The electrical thermal analysis of the BTL cell and the blade heater contactor structure by three-dimensional finite element modeling are compared with each other during RESET operation. The simulation results show that the programming region of the phase change layer in the BTL cell is much smaller, and thermal electrical distributions of the BTL cell are more concentrated on the TiN/GST interface. The results indicate that the BTL cell has the superiorities of increasing the heating efficiency, decreasing the power consumption and reducing the RESET current from 0.67mA to 0.32mA. Therefore, the BTL cell will be appropriate for high performance PCRAM device with lower power consumption and lower RESET current.
基金Project supported by the National Key Basic Research Program of China(Grant No.2012CB025903)the National Natural Science Foundation of China(Grant No.11402210)+1 种基金the Northwestern Polytechnical University Foundation for Fundamental Research(Grant No.JCY20130141)the Ministry of Education Fund for Doctoral Students Newcomer Awards of China
文摘The ring-banded spherulite is a special morphology of polymer crystals and has attracted considerable attention over recent decades. In this study, a new phase field model with polymer characteristics is established to investigate the emergence and formation mechanism of the ring-banded spherulites of crystalline polymers. The model consists of a nonconserved phase field representing the phase transition and a temperature field describing the diffusion of the released latent heat. The corresponding model parameters can be obtained from experimentally accessible material parameters.Two-dimensional calculations are carried out for the ring-banded spherulitic growth of polyethylene film under a series of crystallization temperatures. The results of these calculations demonstrate that the formation of ring-banded spherulites can be triggered by the self-generated thermal field. Moreover, some temperature-dependent characteristics of the ring-banded spherulites observed in experiments are reproduced by simulations, which may help to study the effects of crystallization temperature on the ring-banded structures.
基金supported by the National Natural Science Foundation of China(Grant Nos.52161002,51661020 and 11364024)。
文摘As the demand for advanced material design and performance prediction continues to grow,traditional phase-field models are increasingly challenged by limitations in computational efficiency and predictive accuracy,particularly when addressing high-dimensional and complex data in multicomponent systems.To overcome these challenges,this study proposes an innovative model,LSGWO-BP,which integrates an improved Grey Wolf Optimizer(GWO)with a backpropagation neural network(BP)to enhance the accuracy and efficiency of quasi-phase equilibrium predictions within the KKS phase-field framework.Three mapping enhancement strategies were investigated–Circle-Root,Tent-Cosine,and Logistic-Sine mappings-with the Logistic mapping further improved via Sine perturbation to boost global search capability and convergence speed in large-scale,complex data scenarios.Evaluation results demonstrate that the LSGWO-BP model significantly outperforms conventional machine learning approaches in predicting quasi-phase equilibrium,achieving a 14%–28%reduction in mean absolute error(MAE).Substantial improvements were also observed in mean squared error,root mean squared error,and mean absolute percentage error,alongside a 7%–33%increase in the coefficient of determination(R2).Furthermore,the model exhibits strong potential for microstructural simulation applications.Overall,the study confirms the effectiveness of the LSGWO-BP model in materials science,especially in enhancing phase-field modeling efficiency and enabling accurate,intelligent prediction for multicomponent alloy systems,thereby offering robust support for microstructure prediction and control.
基金supported by National Natural Science Foundation of China(Grant No.42377149)the Research Grants Council of Hong Kong(General Research Fund Project No.17202423).
文摘In this study,a powerful thermo-hydro-mechanical(THM)coupling solution scheme for saturated poroelastic media involving brittle fracturing is developed.Under the local thermal non-equilibrium(LTNE)assumption,this scheme seamlessly combines the material point method(MPM)for accurately tracking solid-phase deformation and heat transport,and the Eulerian finite element method(FEM)for effectively capturing fluid flow and heat advection-diffusion behavior.The proposed approach circumvents the substantial challenges posed by large nonlinear equation systems with the monolithic solution scheme.The staggered solution process strategically separates each physical field through explicit or implicit integration.The characteristic-based method is used to stabilize advection-dominated heat flows for efficient numerical implementation.Furthermore,a fractional step approach is employed to decompose fluid velocity and pressure,thereby suppressing pore pressure oscillation on the linear background grid.The fracturing initiation and propagation are simulated by a rate-dependent phase field model.Through a series of quasi-static and transient simulations,the exceptional performance and promising potential of the proposed model in addressing THM fracturing problems in poro-elastic media is demonstrated.
基金Project(2011CB606306)supported by the National Basic Research Program of ChinaProject(51101014)supported by the National Natural Science Foundation of ChinaProject(SKLSP201214)supported by the State Key Laboratory of Solidification Processing in Northwestern Polytechnical University,China
文摘A thermodynamic consistent phase field model is developed to describe the sintering process with multiphase powders. In this model, the interface region is assumed to be a mixture of different phases with the same chemical potential, but with different compositions. The interface diffusion and boundary diffusion are also considered in the model. As an example, the model is applied to the sintering process with Fe-Cu powders. The free energy of each phase is described by the well-developed thermodynamic models, together with the published optimized parameters. The microstructure and solute distribution during the sintering process can both be obtained quantitively.
基金Project (51101059) supported by the National Natural Science Foundation of ChinaProject (20110490874) supported by the China Postdoctoral Science Foundation
文摘A novel approach based on the quantitative phase field model was proposed to calculate the interface mobility and applied to the α/β interface of a ternary Ti-6Al-4V alloy.Phase field simulations indicate that the higher interface mobility leads to the faster transformation rate,but only a unique value of interface mobility matches the diffusion equation under the diffusion-controlled condition.By comparing the transformation kinetics from phase field simulations with that from classical diffusion equation,the interface mobility at different temperatures can be obtained.The results show that the calculated interface mobility increases with increasing temperature and accords with Arrhenius equation very well.
基金National Natural Science Foundation of China(Nos.U1610123,51674226,51574207,51574206,51274175)International Cooperation Project of the Ministry of Science and Technology of China(No.2014DFA50320)Science and Technology Major Project of Shanxi Province(No.MC2016-06)
文摘The pre-precipitation processes of γ＇ phase in Ni-Al-Ti alloy with different chemical compositions are investigated by microscopic phase-field dynamics model. The simulation results show that the early precipitated phase with L10 structure is formed before the formation of γ＇ phase. With the increase of Al content, the composition of precipitated phase is transformed from the co-existence of γ＇ phase and material phase into single y phase. Furthermore, excessive Al content can stimulate the production of γ＇ phase, and the conversion time from L10 phase to L12 phase will lag behind other samples with lower Al con-tent. By analyzing the occupation probability of Ti, it can be found that the solid solution strengthening effect of Ti is reduced with the increase of Al component.
基金supported by the National Natural Science Foundation of China[grant number U1537202]the TsinghuaGeneral Motor International collaboration project[grant number 20153000354]+1 种基金the UK Royal Society through the Newton International Fellowship Schemethe National Laboratory for Information Science and Technology in Tsinghua University for access to supercomputing facilities
文摘In the present study, the influence of natural convection on the lamellar eutectic growth is determined by a phase-field-lattice Boltzmann study for Al-Cu eutectic alloy. The mass difference resulting from concentration difference led to the fluid flow, and a robust parallel and adaptive mesh refinement algorithm was employed to improve the computational efficiency without any compromising accuracy. Results show that the existence of natural convection would affect the growth undercooling and thus control the interface shape by adjusting the lamellar width. In particular, by alternating the magnitude of the solute expansion coefficient, the strength of the natural convection is changed. Corresponding microstructure patterns are discussed and compared with those under no-convection conditions.
文摘Vapor-liquid phase equilibrium data including composition,densities,molar volume and equilibrium constant of isobutanol in supercritical carbon dioxide from 313.2K to 353.2K were measured in a variable-volume visual cell.The properties of critical point were obtained by extrapolation.The results showed that critical temperature,critical pressure and critical compressibility factor of CO2-isobutanol system decreased with the increase of critical CO2 content.The phase equilibrium model was established by Peng-Robinson equation of state and van der Waals-2 mixing regulation,and model parameters were determined by optimization calculation of nonlinear least square method.The correlation between calculated values and the experimental data showed good agreement.
基金the National Natural Science Foundation of China(Grants U1333201 and U1833116)。
文摘Fracture is a very common failure mode of the composite materials,which seriously affects the reliability and service-life of composite materials.Therefore,the study of the fracture behavior of the composite materials is of great significance and necessity,which demands an accurate and efficient numerical tool in general cases because of the complexity of the arising boundary-value or initial-boundary value problems.In this paper,a phase field model is adopted and applied for the numerical simulation of the crack nucleation and propagation in brittle linear elastic two-phase perforated/particulate composites under a quasi-static tensile loading.The phase field model can well describe the initiation,propagation and coalescence of the cracks without assuming the existence and the geometry of the initial cracks in advance.Its numerical implementation is realized within the framework of the finite element method(FEM).The accuracy and the efficiency of the present phase field model are verified by the available reference results in literature.In the numerical examples,we first study and discuss the influences of the hole/particle size on the crack propagation trajectory and the force-displacement curve.Then,the effects of the hole/particle shape on the crack initiation and propagation are investigated.Furthermore,numerical examples are presented and discussed to show the influences of the hole/particle location on the crack initiation and propagation characteristics.It will be demonstrated that the present phase field model is an efficient tool for the numerical simulation of the crack initiation and propagation problems in brittle two-phase composite materials,and the corresponding results may play an important role in predicting and preventing possible hazardous crack initiation and propagation in engineering applications.
基金supported by National Natural Science Foundation of China(No.51071061)NSAF(No.11176011)
文摘A phase field model is developed to simulate the grain evolution of 17-4PH steel during cyclic heat treatment （CHT）. Our simulations successfully reproduce the grain morphologies of every CHT. In the process of every CHT, phase transformation recrystallization happens. The recrystallized grains appear mainly on the original grain boundaries. The average grain size of 13.2 μm obtained by 1040 ℃×1 h solution treatment for this experimental steel can be refined to 2.2 μm after five CHT＇s. Furthermore, the effects of phenomenological parameters in our model are discussed.
文摘Numerous models have been proposed in the literature to include phase change into numerical simulations of two-phase flows.This review paper presents the modeling options that have been taken in order to obtain a model for violent separated flows with application to sloshing wave impacts.A relaxation model based on linear non-equilibrium thermodynamics has been chosen to compute the rate of phase change.The integration in the system of partial differential equations is done through a non-conservative advection term.For each of these modelling choices,some alternative models from the literature are presented and discussed.The theoretical framework for all phase change model(conservation equations and entropy growth)is also summarized.
