arXiv subjects

Jorge Viñals

Publications and source records attributed to Jorge Viñals.

At least 19 recordsLinked to original sources

arXiv2026

On the limits of the energetic coupling between field dislocation mechanics and phase field crystal

This paper investigates the energetic coupling between Field Dislocation Mechanics (FDM) and the Phase Field Crystal (PFC) model proposed in Phys. Rev. B 102, 064109, 2020. While FDM correctly solves the initial boundary value problem of a continuum body with dislocation fields, PFC captures the underlying crystallographic structure. The coupling, which penalizes the $L^2$ distance between elastic distortion from FDM and configurational distortion from PFC in the $L^2$ sense, had been proposed to reconcile dislocation mechanics with crystallography in a single continuum framework. Variational analysis reveals that the coupling term acts as a divergence-driven forcing in the phase-field evolution that matches only the compatible (curl-free) parts of the distortion fields. Consequently, its contributions are insensitive to the incompatible (divergence-free) elastic distortion carrying all the information on dislocation topology. Furthermore, the nature of the configurational distortion causes mechanical boundary conditions to be transmitted diffusively from FDM to PFC rather than elastically. Numerical simulations demonstrate that this coupling cannot prevent the unnatural core spreading in FDM. Finally, it is shown that even in the most general case, an energetic coupling suffers from the same drawbacks, which limits its ability to integrate dislocation mechanics with crystallography.

cond-mat.mtrl-sci↗

arXiv2026

Self-consistent field theory of semiflexible nematics: Density-nematic coupling, anisotropic elasticity, and defect core sizes

The linear response of wormlike chains in the nematic phase is studied by self-consistent field theory. The model Hamiltonian incorporates Maier--Saupe orientational interactions together with an isotropic excluded volume interaction. The latter models implicitly solvent mediated chain interactions, as appropriate for a lyotropic nematic. An effective free energy description for uniform nematic states is constructed in terms of the chain segment density and uniaxial nematic order parameter, providing a unified framework for density--degree of order coupling, isotropic-nematic coexistence, and the limit of stability of the nematic phase. Our results show that strong density--nematic degree of order coupling can destabilize the nematic state. The location of the instability depends on the ratio of excluded volume and nematic interaction, $u_0/u_2$. In contrast, director distortions couple to density and nematic order variations only at higher order, remaining effectively decoupled in the linear response regime. The Frank elastic constants and the correlation lengths are obtained from a linear response analysis based on the self-consistent field theory free energy. Increasing flexibility strongly suppresses twist and bend elasticity while affecting splay elasticity comparatively weakly, leading to a crossover from bend-dominated to splay-dominated elasticity. The correlation lengths and Frank elastic anisotropy obtained from the linear response analysis explain well director profiles around a +1/2 disclination core, including the core size. The latter is proportional to the equilibrium correlation length, in agreement with Landau--de Gennes scaling.

cond-mat.soft↗

arXiv2025

Self Consistent Field Theory of isotropic-nematic interfaces and disclinations in a semiflexible molecule nematic

A Self Consistent Field Theory description of equilibrium, but non uniform, configurations adopted by semi flexible liquid crystal molecules is presented. Two cases are considered, isotropic-nematic phase boundaries, and topological defects in the nematic phase (disclinations). Nematogens are modeled by worm-like chains, with microscopic interaction potential of the Maier-Saupe type, with an added isotropic excluded volume contribution. The thermodynamic fields obtained by numerical minimization of the free energy are the molecular density and the nematic tensor order parameter. Interfaces with both homeotropic and planar alignment are studied, as well as biaxiality and anisotropy around $\pm 1/2$ disclinations. The effects induced by fluid compressibility, interaction strength, and elastic anisotropy that follows from chain flexibility on both types of non-uniform configurations are discussed. Defect core sizes decrease as the system becomes less compressible, eventually reaching a constant value in the incompressible limit. The core size is influenced by the nematic interaction strength and chain persistence length, decreasing as the order increases in the nematic region through manipulation of persistence length and nematic interaction. Additionally, when the far field nematic order is fixed, the core size increases with the persistence length.

cond-mat.soft↗

arXiv2025

Chiral ground states in a nematic liquid crystal confined to a cylinder with homeotropic anchoring

The singular potential method in the Q tensor order parameter representation is used to determine the ground state configuration of an elastically anisotropic nematic liquid crystal when confined to a cylindrical geometry with homeotropic anchoring. Ground states of broken chiral symmetry are found for sufficiently small values of the twist elastic constant relative to bend and splay constants. For small cylinder radius, twisted configurations, which feature two disclinations lines that wind around the long axis of the cylinder, are generally found to minimize the free energy of the nematic. For larger radii, ground state configurations are (non singular) escaped configuration. Twisted and untwisted escaped configurations are almost degenerate in energy in this region. This near degeneracy is broken when splay-bend contrast is allowed.

cond-mat.soft↗

arXiv2024

Coupling Phase Field Crystal and Field Dislocation Mechanics for a consistent description of dislocation structure and elasticity

This work addresses differences in predicted elastic fields created by dislocations either by the Phase Field Crystal (PFC) model, or by static Field Dislocation Mechanics (FDM). The PFC order parameter describes the topological content of the lattice, but it fails to correctly capture the elastic distortion. In contrast, static FDM correctly captures the latter but requires input about defect cores. The case of a dislocation dipole in two dimensional, isotropic, elastic medium is studied, and a weak coupling is introduced between the two models. The PFC model produces compact and stable dislocation cores, free of any singularity, i.e., diffuse. The PFC predicted dislocation density field (a measure of the topological defect content) is used as the source (input) for the static FDM problem. This coupling allows a critical analysis of the relative role played by configurational (from PFC) and elastic (from static FDM) fields in the theory, and of the consequences of the lack of elastic relaxation in the diffusive evolution of the PFC order parameter.

cond-mat.mtrl-sci↗

arXiv2023

A tensor density measure of topological charge in three dimensional nematic phases

A path independent measure in order parameter space is introduced such that, when integrated along any closed contour in a three dimensional nematic phase, it yields the topological charge of any line defects encircled by the contour. A related measure, when integrated over either closed or open surfaces, reduces to known results for the charge associated with point defects (hedgehogs) or Skyrmions. We further define a tensor density, the disclination density tensor $\mathbf{D}$, from which the location of a disclination line can be determined. This tensor density has a dyadic decomposition near the line into its tangent and its rotation vector, allowing a convenient determination of both. The tensor $\mathbf{D}$ may be nonzero in special configurations in which there are no defects (double-splay or double-twist configurations), and its behavior there is provided. The special cases of Skyrmions and hedgehog defects are also examined, including the computation of their topological charge from $ \mathbf{D}$.

cond-mat.soft↗

arXiv2022

Kinematics and dynamics of disclination lines in three-dimensional nematics

An exact kinematic law for the motion of disclination lines in nematic liquid crystals as a function of the tensor order parameter $\mathbf{Q}$ is derived. Unlike other order parameter fields that become singular at their respective defect cores, the tensor order parameter remains regular. Following earlier experimental and theoretical work, the disclination core is defined to be the line where the uniaxial and biaxial order parameters are equal, or equivalently, where the two largest eigenvalues of $\mathbf{Q}$ cross. This allows an exact expression relating the velocity of the line to spatial and temporal derivatives of $\mathbf{Q}$ on the line, to be specified by a dynamical model for the evolution of the nematic. By introducing a linear core approximation for $\mathbf{Q}$, analytical results are given for several prototypical configurations, including line interactions and motion, loop annihilation, and the response to external fields and shear flows. Behaviour that follows from topological constraints or defect geometry is highlighted. The analytic results are shown to be in agreement with three dimensional numerical calculations based on a singular Maier-Saupe free energy that allows for anisotropic elasticity.

cond-mat.soft↗

arXiv2022

Equilibrium morphology of tactoids in elastically anisotropic nematics

We study two dimensional tactoids in nematic liquid crystals by using a $\mathbf{Q}$-tensor representation. A bulk free energy of the Maier-Saupe form with eigenvalue constraints on $\mathbf{Q}$, plus elastic terms up to cubic order in $\mathbf{Q}$ are used to understand the effects of anisotropic anchoring and Frank-Oseen elasticity on the morphology of nematic-isotropic domains. Further, a volume constraint is introduced to stabilize tactoids of any size at coexistence. We find that anisotropic anchoring results in differences in interface thickness depending on the relative orientation of the director at the interface, and that interfaces become biaxial for tangential alignment when anisotropy is introduced. For negative tactoids, surface defects induced by boundary topology become sharper with increasing elastic anisotropy. On the other hand, by parametrically studying their energy landscape, we find that surface defects do not represent the minimum energy configuration in positive tactoids. Instead, the interplay between Frank-Oseen elasticity in the bulk, and anisotropic anchoring yields semi-bipolar director configurations with non-circular interface morphology. Finally, we find that for growing tactoids the evolution of the director configuration is highly sensitive to the anisotropic term included in the free energy, and that minimum energy configurations may not be representative of kinetically obtained tactoids at long times.

cond-mat.soft↗

arXiv2022

A phase field crystal theory of the kinematics of dislocation lines

We introduce a dislocation density tensor and derive its kinematic evolution law from a phase field description of crystal deformations in three dimensions. The phase field crystal (PFC) model is used to define the lattice distortion, including topological singularities, and the associated configurational stresses. We derive an exact expression for the velocity of dislocation line determined by the phase field evolution, and show that dislocation motion in the PFC is driven by a Peach-Koehler force. As is well known from earlier PFC model studies, the configurational stress is not divergence free for a general field configuration. Therefore, we also present a method (PFCMEq) to constrain the diffusive dynamics to mechanical equilibrium by adding an independent and integrable distortion so that the total resulting stress is divergence free. In the PFCMEq model, the far-field stress agrees very well with the predictions from continuum elasticity, while the near-field stress around the dislocation core is regularized by the smooth nature of the phase-field. We apply this framework to study the rate of shrinkage of an dislocation loop seeded in its glide plane.

cond-mat.mtrl-sci↗

arXiv2022

Singularity identification for the characterization of topology, geometry, and motion of nematic disclination lines

We introduce a characterization of disclination lines in three dimensional nematic liquid crystals as a tensor quantity related to the so called rotation vector around the line. This quantity is expressed in terms of the nematic tensor order parameter $\mathbf{Q}$, and shown to decompose as a dyad involving the tangent vector to the disclination line and the rotation vector. Further, we derive a kinematic law for the velocity of disclination lines by connecting this tensor to a topological charge density as in the Halperin-Mazenko description of defects in vector models. Using this framework, analytical predictions for the velocity of interacting line disclinations and of self-annihilating disclination loops are given and confirmed through numerical computation.

cond-mat.soft↗

arXiv2022

Phase-field model for a weakly compressible soft layered material: morphological transitions on smectic-isotropic interfaces

A coupled phase-field and hydrodynamic model is introduced to describe a two-phase, weakly compressible smectic (layered phase) in contact with an isotropic fluid of different density. A non-conserved smectic order parameter is coupled to a conserved mass density in order to accommodate non-solenoidal flows near the smectic-isotropic boundary arising from density contrast between the two phases. The model aims to describe morphological transitions in smectic thin films under heat treatment, in which arrays of focal conic defects lead to conical pyramids and concentric rings through curvature dependent evaporation of smectic layers. The model leads to an extended thermodynamic relation at a curved surface that includes its Gaussian curvature, non-classical stresses at the boundary and flows arising from density gradients. The temporal evolution given by the model conserves the overall mass of the liquid crystal while still allowing for the modulated smectic structure to grow or shrink. A numerical solution of the governing equations reveals that pyramidal domains are sculpted at the center of focal conics upon a temperature increase, which display tangential flows at their surface. Other cases investigated include the possible coalescence of two cylindrical stacks of smectic layers, formation of droplets, and the interactions between focal conic domains through flow.

cond-mat.soft↗

arXiv2021

Numerical method for the equilibrium configurations of a Maier-Saupe bulk potential in a Q-tensor model of an anisotropic nematic liquid crystal

We present a numerical method, based on a tensor order parameter description of a nematic phase, that allows fully anisotropic elasticity. Our method thus extends the Landau-de Gennes $\mathbf{Q}$-tensor theory to anisotropic phases. A microscopic model of the nematogen is introduced (the Maier-Saupe potential in the case discussed in this paper), combined with a constraint on eigenvalue bounds of $\mathbf{Q}$. This ensures a physically valid order parameter $\mathbf{Q}$ (i.e., the eigenvalue bounds are maintained), while allowing for more general gradient energy densities that can include cubic nonlinearities, and therefore elastic anisotropy. We demonstrate the method in two specific two dimensional examples in which the Landau-de Gennes model including elastic anisotropy is known to fail, as well as in three dimensions for the cases of a hedgehog point defect, a disclination line, and a disclination ring. The details of the numerical implementation are also discussed.

cond-mat.soft↗

arXiv2021

Role of Gaussian curvature on local equilibrium and dynamics of smectic-isotropic interfaces

Recent research on interfacial instabilities of smectic films has shown unexpected morphologies that are not fully explained by classical local equilibrium thermodynamics. Annealing focal conic domains can lead to conical pyramids, changing the sign of the Gaussian curvature, and exposing smectic layers at the interface. In order to explore the role of the Gaussian curvature on the stability and evolution of the film-vapor interface, we introduce a phase field model of a smectic-isotropic system as a first step in the study. Through asymptotic analysis of the model, we generalize the classical condition of local equilibrium, the Gibbs-Thomson equation, to include contributions from surface bending and torsion, and a dependence on the layer orientation at the interface. A full numerical solution of the phase field model is then used to study the evolution of focal conic structures in smectic domains in contact with the isotropic phase via local evaporation and condensation of smectic layers. As in experiments, numerical solutions show that pyramidal structures emerge near the center of the focal conic owing to evaporation of adjacent smectic planes and to their orientation relative to the interface. Near the center of the focal conic domain, a correct description of the motion of the interface requires the additional curvature terms obtained in the asymptotic analysis, thus clarifying the limitations in modeling motion of hyperbolic surfaces solely driven by mean curvature.

cond-mat.soft↗

arXiv2020

Dislocation nucleation in the phase field crystal model

We use the phase field crystal model to study nucleation of edge dislocations in two dimensions under an applied stress field. A dislocation dipole nucleates under the applied stress, consistent with Burgers vector conservation. The phase field correctly accounts for elastic energy storage prior to nucleation, and for dissipative relaxation during the nucleation event. We show that a lattice incompatibility field is a sensitive diagnostic of the location of the nucleation event, and of the Burgers vector and slip direction of the dislocations that will be nucleated above threshold. A direct calculation of the phase field energy accurately correlates with the nucleation event, as signaled by the lattice incompatibility field. We show that a Schmid-like criterion concerning the resolved stress at the nucleation site correctly predicts the critical nucleation stress. Finally, we present preliminary results for a three-dimensional, body-centered cubic lattice. The phase field allows a direct computation of the lattice incompatibility tensor for both dislocation lines and loops.

cond-mat.mtrl-sci↗

arXiv2020

Model of the dynamics of an interface between a smectic phase and an isotropic phase of different density

Soft modulated phases have been shown to undergo complex morphological transitions, in which layer remodeling induced by mean and Gaussian curvatures plays a major role. This is the case in smectic films under thermal treatment, where focal conics can be reshaped into conical pyramids and concentric ring structures. We build on earlier research on a smectic-isotropic, two phase configuration in which diffusive evolution of the interface was driven by curvature, while mass transport was neglected. Here, we explicitly consider evaporation-condensation processes in a smectic phase with mass transport through a coexisting isotropic fluid phase, as well as the hydrodynamic stresses at the interface and the resulting flows. By employing the Coleman-Noll procedure, we derive a phase-field model that accounts for a varying density field coupled to smectic layering of the order parameter. The resulting equations govern the evolution of an interface between a modulated phase and an isotropic fluid phase with distinct densities, and they capture compressibility effects in the interfacial region and topological transitions. We first verify a numerical implementation of the governing equations by examining the dispersion relation for interfacial transverse modes. The inverse decay rate is shown to scale as $Q^{2}$ ($Q$ is the wavenumber of the perturbation) due to hydrodynamic effects, instead of the $Q^{4}$ expected for diffusive decay. Then, by integrating the equations forward in time, we investigate fluid flow on distorted layers and focal conics, and show how interfacial stresses and density contrast significantly determine the structure of the flow and the evolution of the configuration.

cond-mat.soft↗

arXiv2020

Anisotropic disclination cores in nematic liquid crystals modelled by a self consistent molecular field theory

Disclination configurations of a nematic liquid crystal are studied within a self-consistent molecular field theory. The theory is based on a tensor order parameter, and can accommodate anisotropic elastic energies without the known divergences in the Landau-de Gennes formulation. Our results agree with the asymptotic results of Dzyaloshinsky for the Frank-Oseen energy and far from the defect core, but reveal biaxial order at intermediate distances from the core, crossing over to uniaxial, but isotropic configurations as the core is approached. The elastic terms considered in our energy allow for separate control of surface tension, anchoring, and elasticity contrast, and are used to analyze recent results for lyotropic chromonic liquid crystals. The latter display unusually large defect cores (on the order of tens of microns) which can be used for a quantitative comparison with the theory. Both $\pm 1/2$ disclination configurations are well reproduced by our calculations. Elastic anisotropy is also shown to lead to qualitative changes in the disclination polarization, a quantity that is proportional to the active stress in models of active matter.

cond-mat.soft↗

arXiv2020

Spiral defect chaos in Rayleigh-Bénard convection: Asymptotic and numerical studies of azimuthal flows induced by rotating spirals

Rotating spiral patterns in Rayleigh-Bénard convection are known to induce azimuthal flows, which raises the question of how different neighboring spirals interact with each other in spiral chaos, and the role of hydrodynamics in this regime. Far from the core, we show that spiral rotations lead to an azimuthal body force that is irrotational and of magnitude proportional to the topological index of the spiral and its angular frequency. The force, although irrotational, cannot be included in the pressure field as it would lead to a nonphysical, multivalued pressure. We calculate the asymptotic dependence of the resulting flow, and show that it leads to a logarithmic dependence of the azimuthal velocity on distance r away from the spiral core in the limit of negligible damping coefficient. This solution dampens to approximately $1/r$ when accounting for no-slip boundary conditions for the convection cell's plate. This flow component can provide additional hydrodynamic interactions among spirals including those observed in spiral defect chaos. We show that the analytic prediction for the azimuthal velocity agrees with numerical results obtained from both two-dimensional generalized Swift-Hohenberg and three-dimensional Boussinesq models, and find that the velocity field is affected by the size and charges of neighboring spirals. Numerically, we identify a correlation between the appearance of spiral defect chaos and the balancing between the mean-flow advection and the diffusive dynamics related to roll unwinding.

cond-mat.soft↗

arXiv2020

Field Dislocation Mechanics and Phase Field Crystal models

A new formulation of the Phase Field Crystal model is presented that is consistent with the necessary microscopic independence between the phase field, reflecting the broken symmetry of the phase, and both mass density and elastic distortion. Although these quantities are related in equilibrium through a macroscopic equation of state, they are independent variables in the free energy, and can be independently varied in evaluating the dissipation functional that leads to the model governing equations. The equations obtained describe dislocation motion in an elastically stressed solid, and serve as an extension of the equations of plasticity to the Phase Field Crystal setting. Both finite and small deformation theories are considered, and the corresponding kinetic equations for the fields derived.

cond-mat.mtrl-sci↗