On the variational formulation and implementation of Allen-Cahn and Cahn-Hilliard-type phase field theories

Phase field theory is a promising framework for analyzing evolving microstructures in materials. Phenomena like those related to microstructures in Ni-based superalloys, twin structures in martensites or precipitation in Al-alloys can be predicted by phase field theory. While phase transformations such as those characterizing twinning are captured by an Allen-Cahn-type approach, a Cahn-Hilliard-type formulation is used, if the respective interface motion is driven by the concentration of the species. Although the Allen-Cahn and the Cahn-Hilliard formulation are indeed different, they do share some similarities. To be more precise, a Cahn-Hilliard model is obtained by enforcing balance of mass in the Allen-Cahn approach. Within an energy-based formulation this can be implemented by adding additional energy terms to the underlying Allen-Cahn energy. Such a universal energy-based framework is elaborated in this presentation. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Phase Field Modeling of Brittle and Ductile Fracture

The phase field modeling of brittle fracture was a topic of intense research in the last few years and is now well-established. We refer to the work [1-3], where a thermodynamically consistent framework was developed. The main advantage is that the phase-field-type diffusive crack approach is a smooth continuum formulation which avoids the modeling of discontinuities and can be implemented in a straightforward manner by multi-field finite element methods. Therefore complex crack patterns including branching can be resolved easily. In this paper, we extend the recently outlined phase field model of brittle crack propagation [1-3] towards the analysis of ductile fracture in elastic-plastic solids. In particular, we propose a formulation that is able to predict the brittle-to-ductile failure mode transition under dynamic loading that was first observed in experiments by Kalthoff and Winkler [4]. To this end, we outline a new thermodynamically consistent framework for phase field models of crack propagation in ductile elastic-plastic solids under dynamic loading, develop an incremental variational principle and consider its robust numerical implementation by a multi-field finite element method. The performance of the proposed phase field formulation of fracture is demonstrated by means of the numerical simulation of the classical Kalthoff-Winkler experiment that shows the dynamic failure mode transition. (© 2013 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

A Phase-Field Model of Ductile Fracture at Finite Strains

This work outlines a variational-based framework for the phase field modeling of ductile fracture in elastic-plastic solids at large strains. The phase field approach regularizes sharp crack discontinuities within a pure continuum setting by a specific gradient damage model with geometric features rooted in fracture mechanics. Based on the recent works [1, 2], the phase field model of ductile fracture is linked to a formulation of gradient plasticity at finite strains in order to ensure the crack to evolve inside the plastic zones. The thermodynamic formulation is based on the definition of a constitutive work density function including the stored elastic energy and the dissipated work due to plasticity and fracture. The proposed canonical theory is shown to be governed by a rate-type minimization principle, which determines the coupled multi-field evolution problem. Another aspect is the regularization towards a micromorphic gradient plasticity-damage setting which enhances the robustness of the finite element formulation. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

A Phase Field Approach for Dynamic Fracture

In phase field fracture models cracks are indicated by the value of a scalar field variable which interpolates smoothly between broken and undamaged material. The evolution equation for this crack field is coupled to the mechanical field equations in order to model the mutual interaction between the crack evolution and mechanical quantities. In finite element simulations of crack growth at comparatively slow loading velocities, a quasi-static phase field model yields reasonable results. However, the simulation of fast loading or the nucleation of new cracks challenges the limits of such a formulation. Here, the quasi-static phase field model predicts brutal crack extension with an artificially high crack speed. In this work, we analyze to which extend a dynamic formulation of the mechanical part of the phase field model can overcome this paradox created by the quasi-static formulation. In finite element simulations, the impact of the dynamic effects is studied, and differences between the crack propagation behavior of the quasi-static model and the dynamic formulation are highlighted. (© 2013 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

On an Energetic Interpretation of a Phase Field Model for Fracture

In the pioneering work by Griffith, it is assumed that a crack propagates, if this is energetically favorable. However, this original formulation requires a pre-existing initial crack. In order to bypass this deficiency of classical Griffith theory, Francfort and Marigo advocate a global variational criterion, where the total energy is minimized with respect to any admissible displacement field and crack set. Bourdin's regularized approximation of this variational formulation makes use of a continuous scalar field to indicate cracks. Based on this regularization a phase field fracture model is formulated. The crack field is assumed to follow a Ginzburg-Landau type evolution equation, and cracking is addressed as a phase transition problem. The coupled problem of mechanical balance equations and the evolution equation is solved using the finite element method combined with an implicit time integration scheme. The numerical solution naturally yields the crack evolution including crack propagation, kinking, branching and initiation without any additional criteria. In this work we study the driving mechanisms behind the crack evolution in the phase field fracture model and compare to the purely energetic considerations of the underlying variational formulation. (© 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

A Variational Homogenization Approach to Electromechanical Hystereses Caused by Domain Wall Movement

In recent years, increasing interest in so-called smart materials such as ferroelectric polymers and ceramics has been shown. Those materials are used in various actuators, sensors, and also in medical devices. In this paper, we outline a micro-macro approach to the modeling of macroscopic hystereses which directly takes into account the microstructural evolution of electrically poled domains. To this end, an incremental variational formulation for a gradient-type phase field model is developed and exploited for the simulation of electromechanically coupled problems. The formulation determines the hysteretic response of the material in terms of an energy-enthalpy and a dissipation function which both depend on the microscopic remanent polarization treated as an order parameter. The gradient-type balance law for the phase field can be considered as a generalization of Biot's equation for standard dissipative materials and may be related to the classical Ginzburg-Landau equation. Furthermore, the variational formulation serves as natural starting point for a compact and symmetric finite element implementation of the coupled micromechanical problem covering the displacement, the electric potential, and the microscopic polarization vector. For this three-field scenario we develop a variational-based homogenization method which determines the overall macroscopic hysteretic properties of a polycrystalline aggregate. The proposed computational method can be used as a numerical laboratory for the improvement of microstructural properties. (© 2010 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Phase-Field Modeling of Hydraulic Fracture

Hydraulically driven fracture has gained more and more research activity in the last few years, especially due to the growing interest of the petroleum industry. Key challenge for a powerful simulation of this scenario is an effective modeling and numerical implementation of the behavior of the solid skeleton and the fluid phase, the mechanical coupling between the two phases as well as the incorporation of the fracture process. Existing models for hydraulic fracturing can be found for example in [1], where the crack path is predetermined, or in [2] who use a phase field fracture model in an elastic framework, however without incorporating the fluid flow. In this work we propose a new compact model structure for the Biot-type fluid transport in porous media at finite strains based on only two constitutive functions, that is the free energy function ψ and a dissipation potential ϕ that includes the incorporation of an additional Poiseuille-type fluid flow in cracks. This formulation is coupled to a phase field approach for fracture and is fully variational in nature, as shown in [3]. In contrast to formulations with a sharp-crack discontinuity, the proposed regularized approach has the main advantage of a straight-forward modeling of complex crack patterns including branching. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

A Finite Element Approach for the Simulation of Quasi-Brittle Fracture

In the context of a strong discontinuity approach, we propose a finite element formulation with an embedded displacement discontinuity. The basic assumption of the proposed approach is the additive split of the total displacement field in a continuous and a discontinuous part. An arbitrary crack splits the linear triangular finite element into two parts, namely a triangular and a quadrilateral part. The discontinuous part of the displacement field in the quadrilateral portion is approximated using linear shape functions. For these purposes, the quadrilateral portion is divided into two triangular parts which is in this way similar to the approach proposed in [5]. In contrast, the discretisation is different compared to formulations proposed in [1] and [3], where the discontinuous part of the displacement field is approximated using bilinear shape functions. The basic theory of the underlying finite element formulation and a cohesive interface model to simulate brittle fracture are presented. By means of representative numerical examples differences and similarities of the present formulation and the formulations proposed in [1] and [3] are highlighted. (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Phase field modeling of complex crack patterns in multi-physics problems

Recently developed continuum phase field models for brittle fracture show excellent modeling capability in situations with complex crack topologies including branching in the small and large strain applications. This work presents a generalization towards fully coupled multi-physics problems at large strains. A modular concept is outlined for the linking of the diffusive crack modeling with complex multi field material response, where the focus is put on the model problem of finite thermo-elasticity. This concerns a generalization of crack driving forces from the energetic definitions towards stress-based criteria, the constitutive modeling of degradation of non-mechanical fluxes on generated crack faces. Particular assumptions are made on the generation of convective heat exchanges approximating surface load integrals of the sharp crack approach by distinct volume integrals. The coupling effect is also shown in generation of cracks due to thermally induced stress states. We finally demonstrate the performance of the phase field formulation of fracture at large strains by means of representative numerical examples. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Eulerian Simulation of Gas‐Solid Particle Flow by BDIM

The numerical scheme based on the boundary domain integral method (BDIM) for the numerical simulation of twophase two‐component flows is presented. A program is being developed to model the hydrodynamics of fluidized bed systems by using the Eulerian approach in terms of velocity‐vorticity variables formulation. With the vorticity vector both phases motion computation scheme is partitioned into its kinematic and kinetic aspect. Influence of the drag coefficient on the two‐phase two‐component flow field is studied on the two‐phase gas‐solid particles vertical channel flow.     

Functional classical mechanics and rational numbers

The notion of microscopic state of the system at a given moment of time as a point in the phase space as well as a notion of trajectory is widely used in classical mechanics. However, it does not have an immediate physical meaning, since arbitrary real numbers are unobservable. This notion leads to the known paradoxes, such as the irreversibility problem. A “functional” formulation of classical mechanics is suggested. The physical meaning is attached in this formulation not to an individual trajectory but only to a “beam” of trajectories, or the distribution function on phase space. The fundamental equation of the microscopic dynamics in the functional approach is not the Newton equation but the Liouville equation for the distribution function of the single particle. The Newton equation in this approach appears as an approximate equation describing the dynamics of the average values and there are corrections to the Newton trajectories. We give a construction of probability density function starting from the directly observable quantities, i.e., the results of measurements, which are rational numbers.     

Separation of Variables in Multi-Hamiltonian Systems: An Application to the Lagrange Top

Starting from the tri-Hamiltonian formulation of the Lagrange top in a six-dimensional phase space, we discuss the reduction of the vector field and of the Poisson tensors. We show explicitly that after the reduction to each symplectic leaf, the vector field of the Lagrange top is separable in the Hamilton–Jacobi sense.     

Analysis of the coupling of BEM, FEM and mixed-FEM for a two-dimensional fluid–solid interaction problem

In this paper we consider a fluid–solid interaction problem posed in the plane. We employ a mixed variational formulation in the obstacle, in which the Cauchy stress tensor and the rotation are the only unknowns. This new mixed formulation is coupled, through suitable transmission conditions on the wet interface, with a Helmholtz equation satisfied by the pressure of the fluid in the unbounded domain. We use a traditional primal variational formulation in this part of the domain and incorporate the far field information through boundary integral equations. We approximate the resulting weak formulation by a Galerkin scheme based on PEERS in the solid and on a FEM-BEM approach in the fluid part. We show that our scheme is uniquely solvable and convergent, and then provide optimal error estimates. Finally, we illustrate our analysis with some computational experiments.     

Natural language and the art and science of problem/opportunity formulation: a transportation planning case analysis

The formulation process has been called the most important phase of decision making, yet little is known about how this process is carried out in a group, team, or organizational context through a discussion of issues and opportunities. This paper reviews the literatures on problem/opportunity formulation, particularly as related to the use of natural language in developing collective perception. Applying a taxonomy of six linguistic structures, the formulation process of a 13-member transportation planning committee is analysed. The results of this field study suggest overall preferences for simple rather than complex linguistic structures, differentiated by member roles (leader versus non-leader). Further, exploration of the problem/opportunity-space began with a relatively broad interpretation of the problematic situation, and proceeded incrementally. Digressions from this incremental exploration increased as the process unfolded, precipitated by changes in speakers. The implications of this analysis for understanding and managing the formulation process, as well as for future research, are discussed.     

Towards Phase Field Modeling of Ductile Fracture in Gradient-Extended Elastic-Plastic Solids

The modeling of failure in ductile metals must account for complex phenomena at a micro-scale as well as the final rupture at the macro-scale. Within a top-down viewpoint, this can be achieved by the combination of a micro-structure-informed elastic-plastic model with a concept for the modeling of macroscopic crack discontinuities. In this context, it is important to account for material length scales and thermo-mechanical coupling effects due to dissipative heating. This can be achieved by the construction of non-standard, gradient-enhanced models of plasticity with a full embedding into continuum thermodynamics [1,2]. The modeling of macroscopic cracks can be achieved in a convenient way by recently developed continuum phase field approaches to fracture based on regularized crack discontinuities. This avoids the use of complex discretization methods for crack discontinuities, and can account for complex crack patterns within a pure continuum formulation. Moreover, the phase field modeling of fracture is related to gradient theories of continuum damage mechanics, and fits nicely the structure of constitutive models for gradient plasticity. The main focus of this work is the extensions to gradient thermoplasticity and phase field formulation of ductile fracture, conceptually in line with the work [3]. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Phase-Field Modeling of Fracture in Anisotropic Media

In the recent years phase-field modeling of fracture has become a promising tool to describe complex crack patterns in all kinds of solid materials. Many of the models assume an isotropic material behavior, which of course is not a meaningful assumption for e.g. biological tissues such as arterial walls. Since the phase-field approach introduces an additional (smeared) phase describing the evolution of the crack, this method is well suited to be extended to anisotropic materials without thinking about an adaption of the discretization technique. Anisotropy can be incorporated in several ways, like by an extension of the surface energy, i.e. by making the energy release rate orientation dependent, as considered in [1]. Our ansatz is based on a pure geometrical approach, namely on an anisotropic formulation of the crack surface itself. Here, we will focus on transversely isotropic and cubically anisotropic solids, where the latter one makes the incorporation of the second gradient of the crack phase field necessary. At the end one numerical example is shown, which conceptually shows the influence of the anisotropy on the crack path. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

BRST-Invariant Algebra of Constraints in Terms of Commutators and Quantum Antibrackets

We establish the general structure of the BRST-invariant algebra of constraints in its commutator and antibracket forms via the formulation of algebra-generating equations in a supplementally extended phase space. New ghost-type variables behave as fields and antifields with respect to quantum antibrackets. The explicit form of the BRST-invariant gauge algebra is given in detail for rank-one theories with a Weyl- and a Wick-ordered ghost sector. We construct a fixed-gauge unitarizing Hamiltonian and show that the formalism is physically equivalent to the standard BRST–BFV approach.     

Mixed and hybrid formulations for the three‐dimensional magnetostatic problem

We propose mixed and hybrid formulations for the three‐dimensional magnetostatic problem. Such formulations are obtained by coupling finite element method inside the magnetic materials with a boundary element method. We present a formulation where the magnetic field is the state variable and the boundary approach uses a scalar Dirichlet‐Neumann map to describe the exterior domain. Also, we propose a second formulation where the magnetic induction is the state variable and a vectorial Dirichlet‐Neumann map is used to describe the outer field. Numerical discretizations with “edge” and “face” elements are proposed, and for each discrete problem we study an “inf‐sup” condition. © 2002 John Wiley & Sons, Inc. Numer Methods Partial Differential Eq 18: 85–104, 2002     

Isogeometric Analysis of a Phase Field Model for Darcy Flows with Discontinuous Data

The authors consider a phase field model for Darcy flows with discontinuous data in porous media; specifically,they adopt the Hele-Shaw-Cahn-Hillard equations of[Lee,Lowengrub,Goodman,Physics of Fluids,2002] to model flows in the Hele-Shaw cell through a phase field formulation which incorporates discontinuities of physical data,namely density and viscosity,across interfaces. For the spatial approximation of the problem,the authors use NURBS—based isogeometric analysis in the framework of the Galerkin method,a computational framework which is particularly advantageous for the solution of high order partial differential equations and phase field problems which exhibit sharp but smooth interfaces. In this paper,the authors verify through numerical tests the sharp interface limit of the phase field model which in fact leads to an internal discontinuity interface problem; finally,they show the efficiency of isogeometric analysis for the numerical approximation of the model by solving a benchmark problem,the so-called"rising bubble" problem.