Computational modeling of domain wall interactions with dislocations in ferroelectric crystals

This paper provides a theoretical and numerical framework to investigate the interactions between domain walls and arrays of dislocations in ferroelectric single crystals. A phase-field approach is implemented in a non-linear finite element method to determine equilibrium solutions for the coupled electromechanical interactions between a domain wall and a dislocation array. The numerical simulations demonstrate the effect of the relative size and orientation of dislocations on 180° and 90° domain wall configurations. In addition, results for the pinning strength of dislocations in the case that domain walls move due the application of external electric field and shear stress are computed. The presented numerical results are compared with the findings reported for charged defects and it is shown that non-charged defects, such as dislocations, can also interact strongly with domain walls, and therefore affect the ferroelectric material behavior.     

A plane steady-state free-boundary problem for the navier-stokes equations

The model problem of the plane slow steady-state motion of a viscous incompressible fluid with a free boundary is investigated. It is assumed that the free boundary does not have any points in common with the solid surfaces confining the fluid. By the solution of the auxiliary fixed-boundary problem for the Navier-Stokes equations the problem is reduced to an operator equation describing the form of the free surface. The existence and uniqueness problems for the solution and its qualitative behavior are analyzed.Translated from Zhurnal Prikladnoi Mekhaniki i Tekhnicheskoi Fiziki, No. 3, pp. 91–102, May–June, 1972.In conclusion, the authors would like to thank R. M. Garipov and V. Kh. Izakson for affording an opportunity to become acquainted with the results of their unpublished work.     

Dissipative processes in crystals with dislocations

Translated from Prikladnaya Mekhanika i Tekhnicheskaya Fizika, No. 4, pp. 155–160, July–August, 1993.     

Finite element analysis of Volterra dislocations in anisotropic crystals: A thermal analogue

The present work gives a systematic and rigorous implementation of Volterra dislocations in ordinary two-dimensional finite elements using the thermal analogue and the integral representation of dislocations through the stresses. The full fields are given for edge dislocations in anisotropic crystals, and the Peach–Koehler forces are found for some important examples.     

On a nonlocal stationary free-boundary problem arising in the confinement of a plasma in a Stellarator geometry

We prove the existence and some qualitative properties of the solution to a two-dimensional free-boundary problem modeling the magnetic confinement of a plasma in a Stellarator configuration. The nonlinear elliptic partial differential equation on the plasma region was obtained from the three-dimensional magnetohydrodynamic system by Hender & Carreras in 1984 by using averaging arguments and a suitable system of coordinates (Boozer's vacuum coordinates). The free boundary represents the separation between the plasma and vacuum regions, and the model is described by an inverse-type problem (some nonlinear terms of the equation are unknown). Using the zero net current condition for the Stellarator configurations, we reformulate the problem with the help of the notion of relative rearrangement, leading to a new problem involving nonlocal terms in the equation. We use an iterative algorithm and establish some new properties on the relative rearrangement in order to prove the convergence of the algorithm and then the existence of a solution.     

Geometrically necessary dislocations in viscoplastic single crystals and bicrystals undergoing small deformations

In this study we develop a gradient theory of small-deformation single-crystal plasticity that accounts for geometrically necessary dislocations (GNDs). The resulting framework is used to discuss grain boundaries. The grains are allowed to slip along the interface, but growth phenomenona and phase transitions are neglected. The bulk theory is based on the introduction of a microforce balance for each slip system and includes a defect energy depending on a suitable measure of GNDs. The microforce balances are shown to be equivalent to nonlocal yield conditions for the individual slip systems, yield conditions that feature backstresses resulting from energy stored in dislocations. When applied to a grain boundary the theory leads to concomitant yield conditions: relative slip of the grains is activated when the shear stress reaches a suitable threshold; plastic slip in bulk at the grain boundary is activated only when the local density of GNDs reaches an assigned threshold. Consequently, in the initial stages of plastic deformation the grain boundary acts as a barrier to plastic slip, while in later stages the interface acts as a source or sink for dislocations. We obtain an exact solution for a simple problem in plane strain involving a semi-infinite compressed specimen that abuts a rigid material. We view this problem as an approximation to a situation involving a grain boundary between a grain with slip systems aligned for easy flow and a grain whose slip system alignment severely inhibits flow. The solution exhibits large slip gradients within a thin layer at the grain boundary.     

A stationary free boundary problem modeling electrostatic MEMS

We investigate a free boundary problem describing small deformations in a membrane based model of electrostatically actuated microelectromechanical systems (MEMS). The existence of stationary solutions is established for small voltage values and non-existence is obtained for high voltage values. We give a justification of the widely studied narrow-gap model by showing that steady state solutions of the free boundary problem converge toward stationary solutions of the narrow-gap model when the aspect ratio of the device tends to zero.     

A time-dependent free boundary problem modeling the visual image in electrophotography

The formation of a visual image in electrophotography can be modeled as a time-dependent free boundary problem. The electric potential &-u satisfies u=1 in the toner region and u=0 outside this region, whereas on the interface (which is a moving boundary)-u/N=velocity of the interface, N being the outward normal to the toner region. It is proved that this problem has a smooth solution for a small time interval; furthermore, for a certain version of the free boundary condition, the solution is unique.     

Thermal hydraulic modeling of a natural circulation loop

 The experiment was carried out on the test loop HRTL-5, which simulates the geometry and system design of a 5 MW nuclear heating reactor. The analysis was based on a one-dimensional two-phase flow drift model with conservation equations for mass, steam, energy and momentum. Clausius–Clapeyron equation was used for the calculation of flashing front in the riser. A set of ordinary equations, which describes the behavior of two-phase flow in the natural circulation system, was derived through integration of the above conservation equations for the subcooled boiling region, bulk boiling region in the heated section and for the riser. The method of time-domain was used for the calculation. Both static and dynamic results are presented. System pressure, inlet subcooling and heat flux are varied as input parameters. The results show that subcooled boiling in the heated section and void flashing in the riser have significant influence on the distribution of the void fraction, mass flow rate and flow instability of the system, especially at low pressure. The response of mass flow rate, after a small disturbance in the heat flux is shown, and based on it the instability map of the system is given through experiment and calculation. There exists three regions in the instability map of the investigated natural circulation system, namely, the stable two-phase flow region, the unstable bulk and subcooled boiling flow region and the stable subcooled boiling and single phase flow region. The mechanism of two-phase flow oscillation is interpreted. Received on 24 January 2000     

Finite element modeling of micropolar-based phononic crystals

The performance of a Cosserat/micropolar solid as a numerical vehicle to represent dispersive media is explored. The study is conducted using the finite element method with emphasis on Hermiticity, positive definiteness, principle of virtual work and Bloch–Floquet boundary conditions. The periodic boundary conditions are given for both translational and rotational degrees of freedom and for the associated force- and couple-traction vectors. Results in terms of band structures for different material cells and mechanical parameters are provided.     

A variational problem for nematic liquid crystals with variable degree of orientation

Communicated by D. Owen     

A free boundary problem modeling thermal instabilities: Stability and bifurcation

In this paper, we analyze a simple free boundary model associated with solid combustion and some phase transition processes. There is strong evidence that this one-phase model captures all major features of dynamical behavior of more realistic (and complicated) combustion and phase transition models. The principal results concern the dynamical behavior of the model as a bifurcation parameter (which is related to the activation energy in the case of combustion) varies. We prove that the basic uniform front propagation is asymptotically stable against perturbations for the bifurcation parameter above the instability threshold and that a Hopf bifurcation takes place at the threshold value. Results of numerical simulations are presented which confirm that both supercritical and subcritical Hofp bifurcation may occur for physically reasonable nonlinear kinetic functions.     

A non-singular continuum theory of dislocations

We develop a non-singular, self-consistent framework for computing the stress field and the total elastic energy of a general dislocation microstructure. The expressions are self-consistent in that the driving force defined as the negative derivative of the total energy with respect to the dislocation position, is equal to the force produced by stress, through the Peach-Koehler formula. The singularity intrinsic to the classical continuum theory is removed here by spreading the Burgers vector isotropically about every point on the dislocation line using a spreading function characterized by a single parameter a, the spreading radius. A particular form of the spreading function chosen here leads to simple analytic formulations for stress produced by straight dislocation segments, segment self and interaction energies, and forces on the segments. For any value a>0, the total energy and the stress remain finite everywhere, including on the dislocation lines themselves. Furthermore, the well-known singular expressions are recovered for a=0. The value of the spreading radius a can be selected for numerical convenience, to reduce the stiffness of the dislocation equations of motion. Alternatively, a can be chosen to match the atomistic and continuum energies of dislocation configurations.     

A geometric classification of inhomogeneities in continua with dislocations

Summary The paper proposes a geometric classification of inhomogeneities, in the sense of Noll, in bodies with continuous distribution of dislocations, based on the equivalence notion associated with homogeneous changes of the uniform reference.

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Sommario Il lavoro propone una classificazione geometrica delle disomogeneità, nel senso di Noll, in mezzi con distribuzioni continue di dislocazioni, partendo da una nozione di equivalenza associata con cambiamenti omogenei del riferimento uniforme.

     

Anisotropic continuum damage modeling for single crystals at high temperatures

In single crystals, the process of creep damage is generally anisotropic. Indeed, the damage evolution does not only depend on the loading conditions, but also on the lattice orientation. And the current state of damage has an anisotropic influence on the effective stress state, so that it is represented by a tensorial damage variable. Based on the continuum damage mechanics theory, a creep damage model for F.C.C. single crystals has been developed and implemented in a three-dimensional anisotropic creep model. It is shown that the resulting material model is capable of describing the orientation dependence of the creep and damage evolution of nickel-based superalloys in the high temperature regime.     

Discrete dislocations in graphene

In this work, we present an application of the theory of discrete dislocations of Ariza and Ortiz (2005) to the analysis of dislocations in graphene. Specifically, we discuss the specialization of the theory to graphene and its further specialization to the force-constant model of Aizawa et al. (1990). The ability of the discrete-dislocation theory to predict dislocation core structures and energies is critically assessed for periodic arrangements of dislocation dipoles and quadrupoles. We show that, with the aid of the discrete Fourier transform, those problems are amenable to exact solution within the discrete-dislocation theory, which confers the theory a distinct advantage over conventional atomistic models. The discrete dislocations exhibit 5-7 ring core structures that are consistent with observation and result in dislocation energies that fall within the range of prediction of other models. The asymptotic behavior of dilute distributions of dislocations is characterized analytically in terms of a discrete prelogarithmic energy tensor. Explicit expressions for this discrete prelogarithmic energy tensor are provided up to quadratures.