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Phase Field Modeling for Fracture with Applications to Homogeneous and Heterogeneous Materials
(2017)

The thesis presents an implementation including different applications of a variational-based approach for gradient type standard dissipative solids. Phase field model for brittle fracture is an application of the variational-based framework for gradient type solids. This model allows the prediction of different crack topologies and states. Of significant concern is the application of theoretical and numerical formulation of the phase field modeling into the commercial finite element software Abaqus in 2D and 3D. The fully coupled incremental variational formulation of phase field method is implemented by using the UEL and UMAT subroutines of Abaqus. The phase field method
considerably reduces the implementation complexity of fracture problems as it removes the need for numerical tracking of discontinuities in the displacement field that are characteristic of discrete crack methods. This is accomplished by replacing the sharp discontinuities with a scalar damage phase field representing the diffuse crack topology wherein the amount of diffusion is controlled by a regularization parameter. The nonlinear coupled system consisting of the linear momentum equation and a diffusion type equation governing the phase field evolution is solved simultaneously via a Newton-
Raphson approach. Post-processing of simulation results to be used as visualization
module is performed via an additional UMAT subroutine implemented in the standard Abaqus viewer.
In the same context, we propose a simple yet effective algorithm to initiate and propagate cracks in 2D geometries which is independent of both particular constitutive laws and specific element technology and dimension. It consists of a localization limiter in the form of the screened Poisson equation with, optionally, local mesh refinement. A staggered scheme for standard equilibrium and screened Cauchy equations is used. The remeshing part of the algorithm consists of a sequence of mesh subdivision and element erosion steps. Element subdivision is based on edge split operations using a
given constitutive quantity (either damage or void fraction). Mesh smoothing makes use of edge contraction as function of a given constitutive quantity such as the principal stress or void fraction. To assess the robustness and accuracy of this algorithm, we use both quasi-brittle benchmarks and ductile tests.
Furthermore, we introduce a computational approach regarding mechanical loading in microscale on an inelastically deforming composite material. The nanocomposites material of fully exfoliated clay/epoxy is shaped to predict macroscopic elastic and fracture related material parameters based on their fine–scale features. Two different configurations of polymer nanocomposites material (PNCs) have been studied. These configurations are fully bonded PNCs and PNCs with an interphase zone formation between the matrix and the clay reinforcement. The representative volume element of PNCs specimens with different clay weight contents, different aspect ratios, and different
interphase zone thicknesses are generated by adopting Python scripting. Different constitutive models are employed for the matrix, the clay platelets, and the interphase zones. The brittle fracture behavior of the epoxy matrix and the interphase zones material are modeled using the phase field approach, whereas the stiff silicate clay platelets of the composite are designated as a linear elastic material. The comprehensive study investigates the elastic and fracture behavior of PNCs composites, in addition to predict Young’s modulus, tensile strength, fracture toughness, surface energy dissipation, and cracks surface area in the composite for different material parameters, geometry, and interphase zones properties and thicknesses.

Briefly, the two basic questions that this research is supposed to answer are:
1. Howmuch fiber is needed and how fibers should be distributed through a fiber reinforced composite (FRC) structure in order to obtain the optimal and reliable structural response?
2. How do uncertainties influence the optimization results and reliability of the structure?
Giving answer to the above questions a double stage sequential optimization algorithm for finding the optimal content of short fiber reinforcements and their distribution in the composite structure, considering uncertain design parameters, is presented. In the first stage, the optimal amount of short fibers in a FRC structure with uniformly distributed fibers is conducted in the framework of a Reliability Based Design Optimization (RBDO) problem. Presented model considers material, structural and modeling uncertainties. In the second stage, the fiber distribution optimization (with the aim to further increase in structural reliability) is performed by defining a fiber distribution function through a Non-Uniform Rational BSpline (NURBS) surface. The advantages of using the NURBS surface as a fiber distribution function include: using the same data set for the optimization and analysis; high convergence rate due to the smoothness of the NURBS; mesh independency of the optimal layout; no need for any post processing technique and its non-heuristic nature. The output of stage 1 (the optimal fiber content for homogeneously distributed fibers) is considered as the input of stage 2. The output of stage 2 is the Reliability Index (b ) of the structure with the optimal fiber content and distribution.
First order reliability method (in order to approximate the limit state function) as well as different material models including Rule of Mixtures, Mori-Tanaka, energy-based approach and stochastic multi-scales are implemented in different examples. The proposed combined model is able to capture the role of available uncertainties in FRC structures through a computationally efficient algorithm using all sequential, NURBS and sensitivity based techniques. The methodology is successfully implemented for interfacial shear stress optimization in sandwich beams and also for optimization of the internal cooling channels in a ceramic matrix composite.
Finally, after some changes and modifications by combining Isogeometric Analysis, level set and point wise density mapping techniques, the computational framework is extended for topology optimization of piezoelectric / flexoelectric materials.

This thesis addresses an adaptive higher-order method based on a Geometry Independent Field approximatTion(GIFT) of polynomial/rationals plines over hierarchical T-meshes(PHT/RHT-splines).
In isogeometric analysis, basis functions used for constructing geometric models in computer-aided design(CAD) are also employed to discretize the partial differential equations(PDEs) for numerical analysis. Non-uniform rational B-Splines(NURBS) are the most commonly used basis functions in CAD. However, they may not be ideal for numerical analysis where local refinement is required.
The alternative method GIFT deploys different splines for geometry and numerical analysis. NURBS are utilized for the geometry representation, while for the field solution, PHT/RHT-splines are used. PHT-splines not only inherit the useful properties of B-splines and NURBS, but also possess the capabilities of local refinement and hierarchical structure. The smooth basis function properties of PHT-splines make them suitable for analysis purposes. While most problems considered in isogeometric analysis can be solved efficiently when the solution is smooth, many non-trivial problems have rough solutions. For example, this can be caused by the presence of re-entrant corners in the domain. For such problems, a tensor-product basis (as in the case of NURBS) is less suitable for resolving the singularities that appear since refinement propagates throughout the computational domain. Hierarchical bases and local refinement (as in the case of PHT-splines) allow for a more efficient way to resolve these singularities by adding more degrees of freedom where they are necessary. In order to drive the adaptive refinement, an efficient recovery-based error estimator is proposed in this thesis. The estimator produces a recovery solution which is a more accurate approximation than the computed numerical solution. Several two- and three-dimensional numerical investigations with PHT-splines of higher order and continuity prove that the proposed method is capable of obtaining results with higher accuracy, better convergence, fewer degrees of freedom and less computational cost than NURBS for smooth solution problems. The adaptive GIFT method utilizing PHT-splines with the recovery-based error estimator is used for solutions with discontinuities or singularities where adaptive local refinement in particular domains of interest achieves higher accuracy with fewer degrees of freedom. This method also proves that it can handle complicated multi-patch domains for two- and three-dimensional problems outperforming uniform refinement in terms of degrees of freedom and computational cost.

The Finite Element Method (FEM) is widely used in engineering for solving Partial Differential Equations (PDEs) over complex geometries. To this end, it is required to provide the FEM software with a geometric model that is typically constructed in a Computer-Aided Design (CAD) software. However, FEM and CAD use different approaches for the mathematical description of the geometry. Thus, it is required to generate a mesh, which is suitable for FEM, based on the CAD model. Nonetheless, this procedure is not a trivial task and it can be time consuming. This issue becomes more significant for solving shape and topology optimization problems, which consist in evolving the geometry iteratively. Therefore, the computational cost associated to the mesh generation process is increased exponentially for this type of applications.
The main goal of this work is to investigate the integration of CAD and CAE in shape and topology optimization. To this end, numerical tools that close the gap between design and analysis are presented. The specific objectives of this work are listed below:
• Automatize the sensitivity analysis in an isogeometric framework for applications in shape optimization. Applications for linear elasticity are considered.
• A methodology is developed for providing a direct link between the CAD model and the analysis mesh. In consequence, the sensitivity analysis can be performed in terms of the design variables located in the design model.
• The last objective is to develop an isogeometric method for shape and topological optimization. This method should take advantage of using Non-Uniform Rational B-Splines (NURBS) with higher continuity as basis functions.
Isogeometric Analysis (IGA) is a framework designed to integrate the design and analysis in engineering problems. The fundamental idea of IGA is to use the same basis functions for modeling the geometry, usually NURBS, for the approximation of the solution fields. The advantage of integrating design and analysis is two-fold. First, the analysis stage is more accurate since the system of PDEs is not solved using an approximated geometry, but the exact CAD model. Moreover, providing a direct link between the design and analysis discretizations makes possible the implementation of efficient sensitivity analysis methods. Second, the computational time is significantly reduced because the mesh generation process can be avoided.
Sensitivity analysis is essential for solving optimization problems when gradient-based optimization algorithms are employed. Automatic differentiation can compute exact gradients, automatically by tracking the algebraic operations performed on the design variables. For the automation of the sensitivity analysis, an isogeometric framework is used. Here, the analysis mesh is obtained after carrying out successive refinements, while retaining the coarse geometry for the domain design. An automatic differentiation (AD) toolbox is used to perform the sensitivity analysis. The AD toolbox takes the code for computing the objective and constraint functions as input. Then, using a source code transformation approach, it outputs a code for computing the objective and constraint functions, and their sensitivities as well. The sensitivities obtained from the sensitivity propagation method are compared with analytical sensitivities, which are computed using a full isogeometric approach.
The computational efficiency of AD is comparable to that of analytical sensitivities. However, the memory requirements are larger for AD. Therefore, AD is preferable if the memory requirements are satisfied. Automatic sensitivity analysis demonstrates its practicality since it simplifies the work of engineers and designers.
Complex geometries with sharp edges and/or holes cannot easily be described with NURBS. One solution is the use of unstructured meshes. Simplex-elements (triangles and tetrahedra for two and three dimensions respectively) are particularly useful since they can automatically parameterize a wide variety of domains. In this regard, unstructured Bézier elements, commonly used in CAD, can be employed for the exact modelling of CAD boundary representations. In two dimensions, the domain enclosed by NURBS curves is parameterized with Bézier triangles. To describe exactly the boundary of a two-dimensional CAD model, the continuity of a NURBS boundary representation is reduced to C^0. Then, the control points are used to generate a triangulation such that the boundary of the domain is identical to the initial CAD boundary representation. Thus, a direct link between the design and analysis discretizations is provided and the sensitivities can be propagated to the design domain.
In three dimensions, the initial CAD boundary representation is given as a collection of NURBS surfaces that enclose a volume. Using a mesh generator (Gmsh), a tetrahedral mesh is obtained. The original surface is reconstructed by modifying the location of the control points of the tetrahedral mesh using Bézier tetrahedral elements and a point inversion algorithm. This method offers the possibility of computing the sensitivity analysis using the analysis mesh. Then, the sensitivities can be propagated into the design discretization. To reuse the mesh originally generated, a moving Bézier tetrahedral mesh approach was implemented.
A gradient-based optimization algorithm is employed together with a sensitivity propagation procedure for the shape optimization cases. The proposed shape optimization approaches are used to solve some standard benchmark problems in structural mechanics. The results obtained show that the proposed approach can compute accurate gradients and evolve the geometry towards optimal solutions. In three dimensions, the moving mesh approach results in faster convergence in terms of computational time and avoids remeshing at each optimization step.
For considering topological changes in a CAD-based framework, an isogeometric phase-field based shape and topology optimization is developed. In this case, the diffuse interface of a phase-field variable over a design domain implicitly describes the boundaries of the geometry. The design variables are the local values of the phase-field variable. The descent direction to minimize the objective function is found by using the sensitivities of the objective function with respect to the design variables. The evolution of the phase-field is determined by solving the time dependent Allen-Cahn equation.
Especially for topology optimization problems that require C^1 continuity, such as for flexoelectric structures, the isogeometric phase field method is of great advantage. NURBS can achieve the desired continuity more efficiently than the traditional employed functions. The robustness of the method is demonstrated when applied to different geometries, boundary conditions, and material configurations. The applications illustrate that compared to piezoelectricity, the electrical performance of flexoelectric microbeams is larger under bending. In contrast, the electrical power for a structure under compression becomes larger with piezoelectricity.