Phase-field Equations Research Articles

A nonlocal macro-meso-scale damage model based modeling for crack propagation in ferroelectric materials

The accurate simulation of crack growth for ferroelectric materials plays a crucial role in the application of ferroelectric materials in electronic devices. In recent years, a nonlocal macro-meso-scale consistent damage (NMMD) model has been proposed for simulating the crack propagation in brittle materials, which offers the advantage of higher efficiency compared to the phase-field method. Different from the phase field method, this model does not need to solve the phase field equation at the same time. Therefore, the degree of freedom in solving can be reduced, thereby reducing the computational workload. In this paper, the authors proposed a new integration strategy for microscopic damage and devised a simple and efficient implementation of the NMMD model for the modelling of quasi-static fracture in the general purpose commercial software developer, COMSOL Multiphysics based on the finite element method (FEM) and studied the crack propagation for ferroelectric materials under the applied stress and electric fields. Different from the original NMMD model, only the tensile stress induced geometric damage is accounted for crack propagation by using the decomposition of elastic strain energy. The effects of different crack-face conditions, electrical boundary conditions and the electromechanical loading for crack growth of ferroelectric materials have been considered in our FEM simulation are discussed in this work.

Auxiliary relaxation method to derive thermodynamically consistent phase field models with constraints and structure preserving numerical approximations

In this paper, we introduce a novel approach for formulating phase field models with constraints. The main idea is to introduce auxiliary variables that regularize and gradually dissipate constraint deviations of the phase variables, which we name the auxiliary relaxation method. It integrates seamlessly with the energy variational framework to ensure thermodynamic consistency in the resulting phase field models. Unlike traditional penalty methods, which introduce high stiffness due to large penalty parameters to enforce constraints in phase field models, our approach reduces system stiffness, allowing larger time step sizes when solving phase field models with constraints numerically, thus improving numerical accuracy and efficiency. We demonstrate the effectiveness and robustness of the proposed auxiliary relaxation method by applying it across several scenarios to derive thermodynamically consistent phase field models with constraints. Furthermore, we introduce a general second-order implicit-explicit Crank-Nicolson scheme, combining the relaxed scalar auxiliary variable method with a stabilization technique to solve these models. Through extensive numerical tests, we validate the capability of our modeling and numerical framework to reliably simulate complex dynamics governed by phase field equations with constraints.

Comparison of Contact Angle Models in Two‐Phase Flow Simulations Using a Conservative Phase Field Equation

ABSTRACTIn phase field methods based on a second‐order Allen‐Cahn (AC) equation, contact angles are prescribed mostly via a geometric formulation. However, it is of great interest to utilize the surface‐energy formulation, which is often employed in the Cahn‐Hilliard (CH) phase field method, in the AC phase field method. This article thus put forward a surface‐energy formulation of contact angles. The model was compared with the geometric one in a number of impact problems, including both normal and oblique impacts. The governing equations were discretized using a finite difference method on a half‐staggered grid. The Navier–Stokes equation was tackled using an explicit projection method. The major findings are as follows. First, the geometric model can maintain a fixed contact angle throughout contact line motion, while the surface‐energy one predicts a changeable contact angle, with a fluctuation of about 5°. In the oblique drop impact, contact angle hysteresis was captured even if a static contact angle was applied in the surface‐energy formulation.

Rate dependency and fragmentation response of phase field models with micro inertia and micro viscosity terms

We present elliptic, parabolic, and hyperbolic phase field (PF) equations, referred to as EPF, PPF, and HPF, for cohesive zone model (CZM) and Linear Elastic Fracture Mechanics (LEFM) PF models. The micro viscosity and micro inertia terms result in PPF and HPF, that can be solved explicitly in time. The additional advantage of the HPF is implying a finite damage propagation speed and a more favorable time advance limit. The desired micro-viscosity for the HPF is shown to correspond to a damping factor of one. The appropriate length and time scales, nondimensional equations, and (asymptotic) strain-stress solutions are provided for each differential equation. Two sources of rate sensitivity are discussed. First, when the fields are spatially uniform (0D solution) the rate effect arises from the form of differential equation. Asymptotic solutions show that at high loading rates, the energy dissipation has the rates of 2/3 and 1 for the PPF and HPF, respectively, with the former matching the Grady’s rate-sensitivity. The dynamic strength and failure strain show half of this rate. The analysis is extended to damage models with stress-based and bounded driving forces. Second, the rate effect arises from the deviation of 1D from 0D solutions as the damage exceeds a critical value and fragments form. Since this critical value tends to zero for quasi-static loading, this rate-effect is mainly present for low loading rates. This results in lower- and upper-shelf energy limits for the EPF at low and high loading rates, resembling some experimentally observed sigmoidal rate models for energy dissipation.

Dry granular column collapse: Numerical simulations using the partially regularized [formula omitted]-model via stabilized finite elements and phase field formulation

We revisit the gravitational collapse of a 2D column of dry granular material surrounded by air, using a continuum mechanics approximation. By employing the Cahn-Hilliard phase-field equation as an interface capturing technique and by coupling it with the Cauchy equation, we numerically simulate this multiphase system, eliminating the need for any ad-hoc numerical adjustment to prevent the finger formation of light fluid between the material and the solid boundary due to the no-slip boundary condition. We implement the μ(I)-rheology in our stabilized Finite Element method, highlighting the presence of instabilities when using this constitutive law. Our study is characterized by three main goals. First, we address the instability issue by implementing the partially regularized formulation of the μ(I)-rheology proposed by Barker and Gray (2017). An important outcome is that using shock-capturing terms in the momentum equation can significantly smooth these oscillations by adding dissipation in the direction of the gradients. Second, we systematically study the fluid dynamics under realistic conditions. Our results accurately replicate the material dynamics during collapse, confirming three distinct stages: free-fall, spreading, and cessation. We identify two regions in the material during the spreading phase: a quasi-static zone with negligible velocities and deformations, and a flowing layer exhibiting high shear rates. These observations closely align with experimental data. Additionally, we examine the evolution of the yielded/unyielded regions based on the Drucker-Prager criterion, and we also explore an empirical criterion, based on a critical value of the velocity norm, that satisfactorily separates these regions. Finally, we perform an extensive parametric study covering a wide range of rheological parameters.

Investigation of Different Throat Concepts for Precipitation Processes in Saturated Pore-Network Models

The development of reliable mathematical models and numerical discretization methods is important for the understanding of salt precipitation in porous media, which is relevant for environmental problems like soil salinization. Models on the pore scale are necessary to represent local heterogeneities in precipitation and to include the influence of solution-air-solid interfaces. A pore-network model for saturated flow, which includes the precipitation reaction of salt, is presented. It is implemented in the open-source simulator DuMuX\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$^{\ extrm{X}}$$\\end{document}. In this paper, we restrict ourselves to one-phase flow as a first step. Since the throat transmissibilities determine the flow behaviour in the pore network, different concepts for the decreasing throat transmissibility due to precipitation are investigated. We consider four concepts for the amount of precipitation in the throats. Three concepts use information from the adjacent pore bodies, and one employs a pore-throat model obtained by averaging the resolved pore-scale model in a thin-tube. They lead to different permeability developments, which are caused by the different distribution of the precipitate between the pore bodies and throats. We additionally apply two different concepts for the calculation of the transmissibility. One obtains the precipitate distribution from analytical assumptions, the other from a geometric minimization principle using a phase-field evolution equation. The two concepts do not show substantial differences for the permeability development as long as simple pore-throat geometries are used. Finally, advantages and disadvantages of the concepts are discussed in the context of the considered physical problem and a reasonable effort for the implementation and computational costs.

Adaptive scaled boundary finite element method for hydrogen assisted cracking with phase field model

This study introduces a numerical framework for analysing hydrogen assisted cracking, employing the scaled boundary finite element method. This is the first instance where the scaled boundary finite element method is employed to model hydrogen embrittlement. The phase field model is utilized to simulate defects, complemented by adaptive meshing using polytree mesh. The ability of the scaled boundary finite element method to treat polygonal elements assists in mitigating the problem of hanging nodes that arises from polytree decomposition. The adaptive framework is developed to predict crack propagation using an initial unstructured quadrilateral mesh generated from any commercial software. The hydrogen atom concentration depends on the hydrostatic stress gradient, which is calculated by interpolating nodal hydrostatic stress with scaled boundary shape functions and taking the gradient. A staggered solution approach is adopted to concurrently tackle hydrogen transport, elasticity, and phase field equations. The methodology is validated using Mode-I edge notch specimens and analysing crack propagation from corrosion pits, with results demonstrating close agreement with existing data. Subsequently, the framework is extended to address more intricate scenarios, such as crack propagation in X-shaped plates and hydrogen transmission in tanks. As the last example, more advanced image based fracture analysis of weld structure is investigated. This example studies the possibility of analysing the hydrogen diffusion directly from TEM imagery. Moreover, we investigate how hydrogen concentration influences structural failure.

Numerical Analysis for a Non-isothermal Incompressible Navier–Stokes–Allen–Cahn System

In this paper we develop the numerical analysis for a non-isothermal diffuse-interface model, in dimension N=2,3,\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$N=2, 3,$$\\end{document} that describes the movement of a mixture of two incompressible viscous fluids. This model consists of modified Navier–Stokes equations coupled with a phase-field equation given by a convective Allen–Cahn equation, and energy transport equation for the temperature; which admits a dissipative energy inequality. We propose an energy stable numerical scheme based on the Finite Element Method, and we analyze optimal weak and strong error estimates, as well as convergence towards regular solutions. In order to construct the numerical scheme, we introduce two extra variables (given by the gradient of the temperature and the variation of the energy with respect to the phase-field function) which allows us to control the strong regularity required by the model, which is one of the main difficulties appearing from the numerical point of view. Having the equivalent model, we consider a fully discrete Finite Element approximation which is well-posed, energy stable and satisfies a set of uniform estimates which allow to analyze the convergence of the scheme. Finally, we present some numerical simulations to validate numerically our theoretical results.

Accelerated calculation of phase-variable for numerical simulation of multiphase flows

In this manuscript, we unveil an innovative acceleration technique for the simulation of multiphase flows, which builds upon the foundation laid by our previously devised multiphase flow solver. The cornerstone of this method lies in augmenting computational efficiency through the selective updating of variables solely within domains characterized by significant gradients of the phase variable. This tactic diminishes the dimensionality of the system of linear equations, thereby hastening the computational process. To pinpoint the regions warranting focused attention, a judicious criterion is indispensable to strike an optimal balance between efficiency and precision. This criterion affords a marked decrement in computational expenditure while preserving the fidelity of the original methodology. Rigorous validations corroborate that this acceleration mechanism can enhance computational efficiency by a minimum of 49.5% in resolving the phase field equation and by at least 70.2% in the computation of pragmatic two-phase flows, without compromising accuracy. Moreover, the efficacy of this acceleration technique is inversely proportional to the rate of interface evolution, becoming increasingly efficient as the interface evolves more slowly.

Numerical simulation of spherulite and shish-kebab growth for semi-crystalline polymer melts via phase-field model

Polymer crystallization is an important research topic in materials sciences. The phase field model is employed to simulate the growth of spherulites and shish-kebabs for the semi-crystalline polymer under melt flows. Firstly, the phase field equation is discretized by the finite difference method(FDM), the energy equation is solved by the finite volume method(FVM), and the governing equation of viscous polymer melts is modeled and solved by the lattice Boltzmann method(LBM). And then the numerical simulations are conducted for the growth process of spherulites and shish-kebabs under the static and flowing conditions, respectively. Morever, the growth of shish-kebabs are simulated in two different mold cavities under melt flows and compared with each other. Finally, the growth of co-existed spherulites and shish-kebabs are simulated in both static and flowing states. Numerical results show that the coupled FD-FV-LB algorithm could successfully capture the growth interfaces of spherulites and shish-kebabs. The complex cavity makes the flow more complex, thereby changing the crystal morphologies. The melt flow makes the polymer crystals grow faster and densely towards the upstream direction, and increase the temperatures of the crystals.

Multi-phase-field modeling of the dissolution behavior of stoichiometric particles on experimentally relevant length scales

The dissolution of stoichiometric particles within a melt plays a crucial role in various material processes. This study presents a comprehensive phase-field model to analyze the dissolution behavior of these stoichiometric particles under experimental conditions. Our approach addresses the classical phase-field challenges related to modeling stoichiometric compounds and scaling to experimentally relevant lengths in a multi-phase, multi-component context. To overcome the difficulties posed by stoichiometric compounds, we rederive the classical phase-field evolution equations for a multi-phase system, adopting a composition-independent free energy expression for the stoichiometric compound. Additionally, we extend Feyen’s high driving force model [Feyen and Moelans, Acta Materialia, 256 (2023)] to multi-component systems, allowing us to perform quantitative simulations for technologically relevant material systems at experimental length scales within a reasonable computing time. The model’s precision in capturing diffusion-controlled transformations, including dissolution, growth, and the Gibbs–Thomson effect, is validated against analytical solutions for a hypothetical system. The quantitative nature of the model is validated by applying it to the dissolution of Al2O3 particles in CaO–Al2O3–SiO2 slags. We break new ground by conducting three-dimensional simulations for a system size of 875μm×875μm×875μm, directly comparable to confocal scanning laser microscopy experiments, where previous models were limited to two-dimensional simulations and a system size of 2μm×2μm. This validation underscores the model’s proficiency to quantitatively describe the diffusion-controlled dissolution of Al2O3 at the experimentally relevant length scales.

Fast implicit update schemes for Cahn–Hilliard-type gradient flow in the context of Fourier-spectral methods

This work discusses a way of allowing fast implicit update schemes for the temporal discretization of phase-field models for gradient flow problems that employ Fourier-spectral methods for their spatial discretization. Through the repeated application of the Sherman–Morrison formula we provide a rule for approximations of the inverted tangent matrix of the corresponding Newton–Raphson method with a selectable order. Since the representation of this inversion is exact for a sufficiently high approximation order, the proposed scheme is shown to provide a fixed-point-type iterative solver for gradient flow problems that require the solution of linear systems in the context of an implicit time-integration. While the proposed scheme is applicable to general gradient flow phase-field models, we discuss the scheme in the context of the Cahn–Hilliard equation, the Swift–Hohenberg equation, and the phase-field crystal equation for which we demonstrate the performance of the proposed method in comparison with classical solvers.

Cohesive phase-field model for dynamic fractures in coal seams

A novel rate-dependent cohesive phase-field model that can simulate fluid-driven dynamic quasibrittle fracture in soft coal rocks is presented. The coal matrix and fractures are described by a unified fluid continuity equation, and the Poiseuille flow in the fractures is modeled by deformation-dependent permeability. Dynamic evolution equations for porosity, permeability and the Biot coefficient during phase-field evolution are developed. The phase-field evolution equation is derived from the total energy generalization based on the Francfort–Marigo variational principle. To simulate the rate-dependent dynamic fracture problem accurately, the effects of the phase-field evolution dissipation energy and inertia energy are considered. The above multifield coupled system is solved via a staggered approach within the finite element framework via the Newton–Raphson iterative algorithm. The independence and convergence of the proposed model were verified, and its accuracy was validated via an analytical solution for crack width and a benchmark test for dynamic crack propagation. The propagation law of single/multicluster hydraulic fractures in coal seams with interlayers was investigated via the proposed model. The simulations revealed that the number of clusters and the mechanical properties of the interlayers significantly influence the fracture morphology. Finally, hydraulic fracturing of fracture-developed coal seams was simulated, confirming the potential of the proposed model.

Improved discrete unified gas-kinetic scheme for interface capturing.

In this paper, we extend the improved discrete unified gas-kinetic scheme (DUGKS) from solving the hydrodynamic equationsto addressing the phase field equations, building upon our prior work [Wang et al., Phys. Fluids 35, 017106 (2023)10.1063/5.0128912]. The conservative Allen-Cahn equationand its modified form are presented first, followed by the construction of two improved DUGKS methods for interface capturing, based on the corresponding kinetic equations. The improved DUGKS for interface capturing utilizes the node distribution function instead of the interface center distribution function for evaluating the interface flux. The improved DUGKS enhances the numerical stability of the original DUGKS, and the good stability allows the calculations to be performed using large time steps, reducing the cumulative error from which more accurate predictions can be obtained. To verify the validity of the scheme, a series of numerical experiments were further carried out, including the diagonal translation, Zalesak's disk rotation, reversed single vortex, and deformation field. The comparison with the benchmark data shows that the improved DUGKS can simply and effectively capture the sharp interface and complex deformation interface of the two-phase flow interface.

Phase-field based modeling and simulation for selective laser melting techniques in additive manufacturing

In this study, we develop a phase-field model to describe the solid–liquid phase changes, heat conduction phenomena, during the selective laser melting process. This model is based on the variational principle of minimizing the free energy functional. The proposed model integrates the phase-field equation and the energy equation, which are used to capture the dynamical behavior of the interfacial evolution. We use the semi-implicit Crank–Nicolson scheme and central difference to ensure second-order accuracy in time and space. The numerical scheme is unconditional energy stable. This paper rigorously proves the energy stability of the phase-field model of the Selective Laser Melting process, which confirms the numerical stability and the physical rationality of the solution. Various numerical experiments are performed to verify the robustness of our proposal model. This model can effectively simulate the energy transfer and shape structure changes of the products during the selective laser melting manufacturing process, which provides a reliable guarantee for predicting and optimizing the quality and performance of the selective laser melting process additive manufacturing process.

Integration of Hertz–Knudsen–Schrage phase change in phase-field lattice Boltzmann method: Validation and parametric studies

The phase transition between liquid and vapor is of vital importance in daily life and industry. Given the importance of the lattice Boltzmann method (LBM), in particular the phase field method, in the simulation of two-phase flows, a robust LBM phase transition model is essential. This study introduces a novel approach by integrating the widely used, Hertz–Knudsen–Schrage (HKS) phase change rate into a conservative phase-field LBM. The phase-field and momentum equations are solved using the Boltzmann distribution function, whereas the energy equation is solved using the finite difference method. Once the necessary parameters for the calculation of the phase change rate are obtained, the corresponding source terms are incorporated into each equation. The model's validation is performed through a series of benchmark problems, including the one-dimensional Stefan problem, Nusselt's film condensation, bubble detachment, centered droplet evaporation, and sessile droplet evaporation. The results demonstrate favorable agreement between the LBM solution and analytical or empirical data. Furthermore, this study highlights the model's ability to approximate steady-state phenomena with minimal reliance on the phase change coefficient of the HKS theory. It also underscores the model's capacity to accurately capture transient phenomena by appropriately selecting values for this coefficient. In addition, parametric studies are conducted to investigate evaporation problems using the HKS theory for recognizing the effect of superheat, contact angle, and droplet size on evaporation. Finally, this model not only can detect trends and behaviors of phenomena but also can adapt empirical and analytical results with good agreement.

Energetic spectral-element time marching methods for phase-field nonlinear gradient systems

We propose two efficient energetic spectral-element methods in time for marching nonlinear gradient systems with the phase-field Allen–Cahn equation as an example: one fully implicit nonlinear method and one semi-implicit linear method. Different from other spectral methods in time using spectral Petrov-Galerkin or weighted Galerkin approximations, the presented implicit method employs an energetic variational Galerkin form that can maintain the mass conservation and energy dissipation property of the continuous dynamical system. Another advantage of this method is its superconvergence. A high-order extrapolation is adopted for the nonlinear term to get the semi-implicit method. The semi-implicit method does not have superconvergence, but can be improved by a few Picard-like iterations to recover the superconvergence of the implicit method. Numerical experiments verify that the method using Legendre elements of degree three outperforms the 4th-order implicit-explicit backward differentiation formula and the 4th-order exponential time difference Runge-Kutta method, which were known to have best performances in solving phase-field equations. In addition to the standard Allen–Cahn equation, we also apply the method to a conservative Allen–Cahn equation, in which the conservation of discrete total mass is verified. The applications of the proposed methods are not limited to phase-field Allen–Cahn equations. They are suitable for solving general, large-scale nonlinear dynamical systems.

Numerical Analysis of Stabilized Second Order Semi-Implicit Finite Element Methods for the Phase-Field Equations

Numerical Analysis of Stabilized Second Order Semi-Implicit Finite Element Methods for the Phase-Field Equations

Unconditionally energy stable invariant energy quadratization finite element methods for Phase-Field Crystal equation and Swift–Hohenberg equation

In this paper, we design, analyze and numerically validate linearly first- and second-order unconditionally energy stable numerical methods for solving the Phase-Field Crystal equation and Swift–Hohenberg equation which describe a multitude of processes involving spatiotemporal pattern formation. The properties of well-posedness of solution and the decrease of the total energy for the fully discretized schemes are established. Numerical examples are presented to confirm the accuracy, efficiency, and stability of the proposed method.

A linear second-order convex splitting scheme for the modified phase-field crystal equation with a strong nonlinear vacancy potential

The modified phase-field crystal (MPFC) equation was extended to the MPFC equation with a strong nonlinear vacancy potential (VMPFC) to include vacancies. In this paper, we develop a linear, second-order, and unconditionally energy stable scheme for solving the VMPFC equation by proposing a new linear convex splitting, using the Crank–Nicolson formula to the contractive part and the second-order Adams–Bashforth formula to the expansive part, and adding a second-order Douglas–Dupont regularization. The unconditional energy stability of the developed scheme is proved. By solving the VMPFC equation, vacancies which exist in real materials can be observed in numerical simulations.