Anisotropic growth of multigrain in equiaxial solidification simulated with the phase field method

The phase field method has been mainly used to simulate the growth of a single crystal in the past. But polycrystalline materials predominate in engineering. In this work, a phase field model for multigrain solidification is developed, which takes into account the random crystallographic orientations of crystallites and preserves the rotational invariance of the free energy. The morphological evolution of equiaxial multigrain solidification is predicted and the effect of composition on transformation kinetics is studied. The numerical results indicate that due to the soft impingement of grains the Avrami exponent varies with the initial melt composition and the solidification fraction.

Analysis on high-temperature oxidation and growth stress of iron-based alloy using phase field method

High-temperature oxidation is an important property to evaluate thermal protection materials. However, since oxidation is a complex process involving microstructure evolution, its quantitative analysis has always been a challenge. In this work, a phase field method （PFM） based on the thermodynamics theory is developed to simulate the oxidation behavior and oxidation induced growth stress. It involves microstructure evolution and solves the problem of quantitatively computational analysis for the oxidation behavior and growth stress. Employing this method, the diffusion process, oxidation performance, and stress evolution axe predicted for Fe-Cr-A1-Y alloys. The numerical results agree well with the experimental data. The linear relationship between the maximum growth stress and the environment oxygen concentration is found. PFM provides a powerful tool to investigate high-temperature oxidation in complex environments.

Simulation of faceted dendrite growth of non-isothermal alloy in forced flow by phase field method

Numerical simulation based on a new regularized phase field model was presented to simulate the dendritic shape of a non-isothermal alloy with strong anisotropy in a forced flow. The simulation results show that a crystal nucleus grows into a symmetric dendrite in a free flow and into an asymmetry dendrite in a forced flow. As the forced flow velocity is increased, both of the promoting effect on the upstream arm and the inhibiting effects on the downstream and perpendicular arms are intensified, and the perpendicular arm tilts to the upstream direction. With increasing the anisotropy value to 0.14, all of the dendrite arms tip velocities are gradually stabilized and finally reach their relative saturation values. In addition, the effects of an undercooling parameter and a forced compound flow on the faceted dendrite growth were also investigated.

Crack propagation simulation in brittle elastic materials by a phase field method

To overcome the difficulties of re-meshing and tracking the crack-tip in other computational methods for crack propagation simulations,the phase field method based on the minimum energy principle is introduced by defining a continuous phase field variable(x)∈[0,1]to characterize discontinuous cracks in brittle materials.This method can well describe the crack initiation and propagation without assuming the shape,size and orientation of the initial crack in advance.In this paper,a phase field method based on Miehe's approach[Miehe et al.,Comp.Meth.App.Mech.Eng.(2010)]is applied to simulate different crack propagation problems in twodimensional(2D),isotropic and linear elastic materials.The numerical implementation of the phase field method is realized within the framework of the finite element method(FEM).The validity,accuracy and efficiency of the present method are verified by comparing the numerical results with other reference results in literature.Several numerical examples are presented to show the effects of the loading type(tension and shear),boundary conditions,and initial crack location and orientation on the crack propagation path and force-displacement curve.Furthermore,for a single edge-cracked bi-material specimen,the influences of the loading type and the crack location on the crack propagation trajectory and force-displacement curve are also investigated and discussed.It is demonstrated that the phase field method is an efficient tool for the numerical simulation of the crack propagation problems in brittle elastic materials,and the corresponding results may have an important relevance for predicting and preventing possible crack propagations in engineering applications.

3D anisotropy simulation of dendrites growth with phase field method

The anisotropy problem of 3D phase-field model was studied,and various degrees of anisotropy were simulated by numerical calculation method.The results show that with the change of interface anisotropy coefficients,from smooth transition to the appearance of angle,equilibrium crystals shape morphology has a critical value,and 3D critical value is 0.3.The growth of dendrites is stable and the interface is smooth when it is less than critical value;the interface is unstable,rolling edge appears and the growth is discontinuous when it is more than critical value.With the increase of anisotropy coefficients,the dendrites grow faster under the same condition.

Simulation of fluctuation effect on dendrite growth by phase field method

The dendrite growth process was simulated with the phase field model coupling with the fluctuation.The effect of fluctuation intensity on the dendrite morphology and that of the thermal fluctuation together with the phase field fluctuation on the forming of side branches were investigated.The results indicate that with the decrease of thermal fluctuation amplitude,the furcation of dendrite tip also decreases,transverse dendrites become stronger,longitudinal dendrites become degenerated,Doublon structure disappears,and a quite symmetrical dendrite structure appears finally.Thermal fluctuation can result in the unsteadiness of dendrites side branches,and it is also the main reason for forming side branches.The phase field fluctuation has a little contribution to the side branches,and it is usually ignored in calculation.When the thermal fluctuation amplitude(F_u) is appropriate,the thermal noise can result in the side branches,but cannot change the steady behavior of the dendrites tip.

Volumetric lattice Boltzmann method for pore-scale mass diffusionadvection process in geopolymer porous structures

Porous materials present significant advantages for absorbing radioactive isotopes in nuclear waste streams.To improve absorption efficiency in nuclear waste treatment,a thorough understanding of the diffusion-advection process within porous structures is essential for material design.In this study,we present advancements in the volumetric lattice Boltzmann method(VLBM)for modeling and simulating pore-scale diffusion-advection of radioactive isotopes within geopolymer porous structures.These structures are created using the phase field method(PFM)to precisely control pore architectures.In our VLBM approach,we introduce a concentration field of an isotope seamlessly coupled with the velocity field and solve it by the time evolution of its particle population function.To address the computational intensity inherent in the coupled lattice Boltzmann equations for velocity and concentration fields,we implement graphics processing unit(GPU)parallelization.Validation of the developed model involves examining the flow and diffusion fields in porous structures.Remarkably,good agreement is observed for both the velocity field from VLBM and multiphysics object-oriented simulation environment(MOOSE),and the concentration field from VLBM and the finite difference method(FDM).Furthermore,we investigate the effects of background flow,species diffusivity,and porosity on the diffusion-advection behavior by varying the background flow velocity,diffusion coefficient,and pore volume fraction,respectively.Notably,all three parameters exert an influence on the diffusion-advection process.Increased background flow and diffusivity markedly accelerate the process due to increased advection intensity and enhanced diffusion capability,respectively.Conversely,increasing the porosity has a less significant effect,causing a slight slowdown of the diffusion-advection process due to the expanded pore volume.This comprehensive parametric study provides valuable insights into the kinetics of isotope uptake in porous structures,facilitating the development of porous materials for nuclear waste treatment applications.

Integration of machine learning with phase field method to model the electromigration induced Cu_(6)Sn_(5) IMC growth at anode side Cu/Sn interface

Currently,in the era of big data and 5G communication technology,electromigration has become a serious reliability issue for the miniaturized solder joints used in microelectronic devices.Since the effective charge number(Z*)is considered as the driving force for electromigration,the lack of accurate experimental values for Z* poses severe challenges for the simulation-aided design of electronic materials.In this work,a data-driven framework is developed to predict the Z* values of Cu and Sn species at the anode based LIQUID,Cu_(6)Sn_(5) intermetallic compound(IMC)and FCC phases for the binary Cu-Sn system undergoing electromigration at 523.15 K.The growth rate constants(kem)of the anode IMC at several magnitudes of applied low current density(j=1×10^6 to 10×10^6A/m^2)are extracted from simulations based on a 1D multi-phase field model.A neural network employing Z* and j as input features,whereas utilizing these computed kemdata as the expected output is trained.The results of the neural network analysis are optimized with experimental growth rate constants to estimate the effective charge numbers.For a negligible increase in temperature at low j values,effective charge numbers of all phases are found to increase with current density and the increase is much more pronounced for the IMC phase.The predicted values of effective charge numbers Z* are then utilized in a 2D simulation to observe the anode IMC grain growth and electrical resistance changes in the multi-phase system.As the work consists of the aspects of experiments,theory,computation,and machine learning,it can be called the four paradigms approach for the study of electromigration in Pb-free solder.Such a combination of multiple paradigms of materials design can be problem-solving for any future research scenario that is marked by uncertainties regarding the determination of material properties.

A modified damage and fracture phase field model considering heterogeneity for rock‐like materials

Damage and fracture are the most extensive failure modes of rock materials,which may easily induce disaster and instability of engineering structures.This study developed a nonlocal damage fracture phase field model for rocks considering the heterogeneity of rocks.The modified phase field model introduced the heterogeneity of fracture parameters and modified the governing equations.Meanwhile,the free energy was constructed by the elastic strain energy sphere‐bias decomposition and the plastic strain energy.As for the numerical implementation,the three layers finite elements method structure was used in the frame of the finite element method.The ability of the modified phase field model has been illustrated by reproducing the experiment results of rock samples with pre‐existing cracks under compression.

A numerical implementation of the length-scale independent phase field method

The phase field method for fracture integrates the Griffith theory and damage mechanics approach to predict crack initiation and propagation within one framework.It replaced the discrete representation of crack by diffusive damage and solved it based on a minimization of the global energy storage functional.As a result,no crack tracking topology is needed,and complex crack shapes can be captures without user intervention.However,it is also reported to have an inconsistency between the predicted fracture toughness and the material strength.Recently,a novel energetic degradation function was proposed in literature to handle this issue.This research does some further modifications to the global energy storage functional so that Newton's method can be directly used to solve the energy minimization.With the new energy form,direct implementation of the length-scale independent phase field method into finite element packages like LS-DYNA becomes possible.This paper presents the framework and details of implementing the length-scale independent phase field method into LS-DYNA through a user-defined element and material subroutine.Several numerical examples are presented to compare with the experiment crack shape.Most importantly,this paper is one of the first ones to quantitatively predict accurate force response compared to experiments.These examples verify the accuracy of the new energy form and implementation.

Dendritic Morphology Simulation Using the Phase Field Method

Dendritic morphology was simulated using a macro- and micro-coupled method. Since the microstructure of a whole casting cannot be easily analyzed, a scheme was developed to calculate the temperature of the whole casting with the microstructure analyzed by selecting one cell in the central region of the casting. The heterogeneous nucleation was described using a Gaussian distribution with the dendritic growth controlled by the solution of the phase field equation. The initial temperature distribution in the micro- domain was obtained by interpolating the cell temperatures near the selected cell with the interface undercooling assumed to be the sum of thermal, solute, and curvature effects. The solute distribution was calculated from the mixed solute conservation equation with noise introduced to produce the side branches. The simulation results agree well with experimental results.

Evaluation of dielectric and piezoelectric behavior of unpoled and poled barium titanate polycrystals with oxygen vacancies using phase field method

This article studies the dielectric and piezoelectric behavior of unpoled and poled barium titanate(BaTiO_(3))polycrystals with oxygen vacancies.A phase field model is employed for BaTiO_(3) polycrystals,coupled with the time-dependent Ginzburg–Landau theory and the oxygen vacancies diffusion,to demonstrate the interaction between oxygen vacancies and domain evolutions.To generate grain structures,the phase field model for grain growth is also used.The hysteresis loop and butterfly curve are predicted at room and high temperatures.The permittivity,and longitudinal and transverse piezoelectric constants of the BaTiO_(3) polycrystals are then examined for various grain sizes and oxygen vacancy densities.

Investigation of morphology selection for CBr_4-C_2Cl_6 alloy in three dimensions with multi-phase field method

With the multi-phase field model, the unidirectional solidification with constant velocity growth and variable velocity growth of the CBr4-C2Cl6 eutectic alloy is simulated in three dimensions. The simulated results with constant velocity growth show that with the increase of pulling velocity, the morphology of the CBr4-C2Cl6 alloy evolves in the sequence of lamellar merging →lamellar-rod transition→stable lamellar growth→oscillating growth→lamellar branching. A morphology selection map is established with different pulling velocities, which is confirmed to be correct by the velocity change process. It is shown that all of the morphology transitions, the average interface growth velocity and average interface undercooling show a hysteresis effect against the instant of velocity change. The relationship between the interface average undercooling and interface average growth velocity is consistent with the theoretical value.

Phase-field Simulation of Microstructural Evolution during Preparation of Semi-solid Metal by Electromagnetic Stirring Method

In the process of preparation of semi-solid metal materials, a variety of factors would influence the preparing time and the morphology of non-dendritic microstructure. The aim of this work is using phase-field method to simulate non-dendritic growth during preparation of AI-4Cu-Mg semi-solid alloy by electromagnetic stirring method （EMS method）. Several factors such as the disturbance intensity, anisotropy, the thickness of the interface and the ratio of diffusivity in solid and liquid were considered. It is shown that decreasing the thickness of the interface results in more circular outline of particles, and increasing the diffusivity in solid can reduce degree of microsegregation. The disturbance intensity in the model can be connected with current intensity of stator or magnetic induction density impressed. Simulation results show that the larger the disturbance intensity or magnetic induction density, the more globular morphology the original phase in the matrix.

Simulation of interphase boundary of Ni_(75)Al_xV_(25-x )alloys using microscopic phase-field method

The evolution of ordered interphase boundary (IPB) of Ni75AlxV25-x alloys was simulated using the microscopic phase-field method. Based on the atomic occupation probability figure on 2D and order parameters, it was found that the IPB formed by different directions ofθ phase has great effect on the precipitation of γ ′ phase. The γ ′ phase precipitated at the IPB that is formed by [1 00]θ direction where the ( 001)θ plane is opposite, and then grows up and the shape is strap at final. The IPB structure between γ ′phase andθ phase is the same. There is no γ ′ phase precipitate at the IPB where the ( 002)θ and ( 001)θ planes are opposite, the ordered IPB is dissolved into disordered area. There is γ ′ phase precipitation at the IPB formed by the [ 001]θ and [1 00]θ directions, and the IPB structure is different between γ ′ phase and the different directions ofθ phase. The IPB where ( 001)γ′ and (1 00)θ plane opposite does not migrate during the γ ′ phase growth, and γ ′ phase grows along [1 00]θdirection.

Effect of fluid flow on solidified equiaxed dendrite morphology evolution based on phase field-lattice Boltzmann method

Fluid flow can significantly change the evolution of microstructural morphology. However, relatively little is known how the fluid flow, concentration and microstructure affect each other quantitatively, which is essential to optimize processing parameters. A quantitative simulation study of Al-Cu solidified equiaxed dendrite evolution under forced flow based on phase field-lattice Boltzmann method(PF-LBM) is carried out. Results obtained are validated by Gibbs-Thomson relation at the dendrite tip. Compared with the equiaxed dendrite evolution without flow, the upstream dendrite arm is enhanced while the downstream arm is inhibited. Besides, as the inlet flow rate increases, the secondary arms attached onto the upstream primary arm and the upstream side of the primary arm normal to the inflow velocity has been well developed. Results show that sidewise instabilities of the primary dendrite arm and onset of secondary arm is caused by the local concentration perturbation and will be enhanced or inhabited by the flow. It is believed that the coupled PF-LBM method is able to handle dendrite evolution under forced flow quantitatively, which helps in investigating the solidified dendrite morphology evolution.

Three-Dimensional Phase Field Simulations of Hysteresis and Butterfly Loops by the Finite Volume Method

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.

Dead lithium formation in lithium metal batteries:A phase field model

Lithium metal batteries are the most promising choices for next-generation high-energy–density batteries. However, there is little mechanism understanding on lithium dendrite growth during lithium plating and the dead lithium(the main component of inactive lithium) formation during lithium stripping. This work proposed a phase field model to describe the lithium stripping process with dead lithium formation.The coupling of galvanostatic conditions enables the phase field method to accurately match experimental results. The factors influencing the dead lithium formation on the increasing discharge polarization are revealed. Besides, the simulation of the battery polarization curve, the capacity loss peak, and the Coulomb efficiency is realized. This contribution affords an insightful understanding on dead lithium formation with phase field methods, which can contribute general principles on rational design of lithium metal batteries.

Irradiation-induced void evolution in iron：A phase-field approach with atomistic derived parameters

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.