An Energy-Minimization Finite-Element Approach for the Frank-Oseen Model of Nematic Liquid Crystals: Continuum and Discrete Analysis

This paper outlines an energy-minimization finite-element approach to the computational modeling of equilibrium configurations for nematic liquid crystals under free elastic effects. The method targets minimization of the system free energy based on the Frank-Oseen free-energy model. Solutions to the intermediate discretized free elastic linearizations are shown to exist generally and are unique under certain assumptions. This requires proving continuity, coercivity, and weak coercivity for the accompanying appropriate bilinear forms within a mixed finite-element framework. Error analysis demonstrates that the method constitutes a convergent scheme. Numerical experiments are performed for problems with a range of physical parameters as well as simple and patterned boundary conditions. The resulting algorithm accurately handles heterogeneous constant coefficients and effectively resolves configurations resulting from complicated boundary conditions relevant in ongoing research.Comment: 31 pages, 3 figures, 3 table

Nonexistence of smooth solutions for the general compressible Ericksen -- Leslie equations in three dimensions

We prove that the smooth solutions to the Cauchy problem for the compressible general three-dimensional Ericksen--Leslie system modeling nematic liquid crystal flow with conserved mass, linear momentum, and dissipating total energy, generally lose classical smoothness within a finite time.Comment: 7 pages. arXiv admin note: text overlap with arXiv:1206.2850, arXiv:1105.2180 by other author

Symmetry breaking in the self-consistent Kohn-Sham equations

The Kohn-Sham (KS) equations determine, in a self-consistent way, the particle density of an interacting fermion system at thermal equilibrium. We consider a situation when the KS equations are known to have a unique solution at high temperatures and this solution is a uniform particle density. We show that, at zero temperature, there are stable solutions that are not uniform. We provide the general principles behind this phenomenon, namely the conditions when it can be observed and how to construct these non-uniform solutions. Two concrete examples are provided, including fermions on the sphere which are shown to crystallize in a structure that resembles the C$_{60}$ molecule.Comment: a few typos eliminate

Statistical mechanics of glass transition in lattice molecule models

Lattice molecule models are proposed in order to study statistical mechanics of glass transition in finite dimensions. Molecules in the models are represented by hard Wang tiles and their density is controlled by a chemical potential. An infinite series of irregular ground states are constructed theoretically. By defining a glass order parameter as a collection of the overlap with each ground state, a thermodynamic transition to a glass phase is found in a stratified Wang tiles model on a cubic lattice.Comment: 18 pages, 8 figure

Winterbottom Construction for Finite Range Ferromagnetic Models: An L_1 Approach

We provide a rigorous microscopic derivation of the thermodynamic description of equilibrium crystal shapes in the presence of a substrate, first studied by Winterbottom. We consider finite range ferromagnetic Ising models with pair interactions in dimensions greater or equal to 3, and model the substrate by a finite-range boundary magnetic field acting on the spins close to the bottom wall of the box

A Multiscale Approach for Modeling Crystalline Solids

In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the direct atomistic determination of fundamental material properties. These properties are computed using a many body Force Field derived from ab initio quantum-mechanical calculations. This approach is exercised to describe the mechanical response of high-purity Tantalum single crystals, including the effect of temperature and strain-rate on the hardening rate. The resulting atomistically informed model is found to capture salient features of the behavior of these crystals such as: the dependence of the initial yield point on temperature and strain rate; the presence of a marked stage I of easy glide, specially at low temperatures and high strain rates; the sharp onset of stage II hardening and its tendency to shift towards lower strains, and eventually disappear, as the temperature increases or the strain rate decreases; the parabolic stage II hardening at low strain rates or high temperatures; the stage II softening at high strain rates or low temperatures; the trend towards saturation at high strains; the temperature and strain-rate dependence of the saturation stress; and the orientation dependence of the hardening rate.Comment: 25 pages, 15 figures, LaTe