Theory and Computation of Line Defect Fields in Solids and Liquid Crystals
Creators: name: Chiqun  Zhang
Publisher: name: Carnegie Mellon University
Year: 2017
Subjects: subject: 90799 Environmental Engineering not elsewhere classified
subject: FOS: Environmental engineering
subject: FOS: Environmental engineering
subject: 90599 Civil Engineering not elsewhere classified
subject: FOS: Civil engineering
subject: FOS: Civil engineering

description: The theory and computation of line defects are discussed in the context of both solids and liquid crystals. This dissertation includes four parts. The Generalized Disclination theory is discussed and applied to numerous interfacial and bulk line defect problems. An augmented Oseen-Frank energy as well as a novel 2D-model is proposed and demonstrated for disclination dynamics in liquid crystal. A model based on kinematics and thermodynamics is devised to predict tactoid dynamics during the process of the isotropic-nematic phase transition in LCLC. In the first part of the thesis, the utility of the notion of generalized disclinations in materials science is discussed within the physical context of modeling interfacial and bulk line defects. The Burgers vector of a disclination dipole in linear elasticity is derived, clearly demonstrating the equivalence of its stress field to that of an edge dislocation. An explicit formula for the displacement jump of a single localized composite defect line in terms of given g.disclination and dislocation strengths is deduced based on the Weingarten theorem for g.disclination theory at finite deformation. The Burgers vector of a g.disclination dipole at finite deformation is also derived. In the second part, a numerical method is developed to solve for the stress and distortion fields of g.disclination systems. Problems of small and finite deformation theory are considered. The fields of various line defects and grain/phase boundary problems are approximated. It is demonstrated that while the far-field topological identity of a dislocation of appropriate strength and a disclinationdipole plus a slip dislocation comprising a disconnection are the same, the latter microstructure is energetically favorable. This underscores the complementary importance of all of topology, geometry, and energetics (plus kinetics) in understanding defect mechanics. It is established that finite element approximations of fields of interfacial and bulk line defects can be achieved in a systematic and routine manner, thus contributing to the study of intricate defect microstructures in the scientific understanding and predictive design of materials. In the third part, nonsingular disclination dynamics in a uniaxial nematic liquid crystal is modeled within a mathematical framework where the kinematics is a direct extension of the classical way of identifying these line defects with singularities of a unit vector field representing the nematic director. We devise a natural augmentation of the Oseen-Frank energy to account for physical situations where infinite director gradients have zero associated energy cost, as would be necessary for modeling half-integer strength disclinations within the framework of the director theory. A novel 2D-model of disclination dynamics in nematics is proposed, which is based on the extended Oseen-Frank energy and takes into account thermodynamics and the kinematics of conservation of defect topological charge. We validate this model through computations of disclination equilibria, annihilation, repulsion, and splitting. In the fourth part, the isotropic-nematic phase transition in chromonic liquid crystals is studied. We simulate such tactoid equilibria and dynamics with a model using degree of order, a variable length director as state descriptors, and an interfacial descriptor. We introduce an augmented Oseen-Frank energy, with non-convexity in both interfacial energy and the dependence of the energy on the degree of order. A strategy is devised based on continuum kinematics and thermodynamics. The model is used to predict tactoid dynamics during the process of phase transition. We reproduce observed behaviors in experiments and perform an experimentally testable parametric study of the effect of bulk elastic and tactoid interfacial energy constants on the interaction of interfacial and bulk fields in the tactoids.