arXiv subjects

Anter El-Azab

Publications and source records attributed to Anter El-Azab.

26 records · Page 2Linked to original sources

arXiv2021

A generalized 3D elastic model for nanoscale, self-assembled oxide-metal thin films with pillar-in-matrix configurations

In recent years, functional oxide-metal based vertically aligned nanocomposite (VAN) thin films have gained interest due to their intriguing physical properties and multifunctionalities stemming from the complex interactions between the two phases in the film and the substrate. In this work, we develop a model for studying the energetics of these thin film systems, including the effects of both lattice mismatch and capillary forces due to interface curvature. Each phase is incorporated into the model using a phase indicator function, and we introduce the capillary forces as body forces using a vector density representation of the interface. The model is implemented using the finite element method to study the deformation of the thin film which is composed of Au nanopillars embedded in a La0.7Sr0.3MnO3 (LSMO) matrix on an SrTiO3 (STO) substrate. The results suggest that the total energy is lowest for random configurations of pillars compared to ordered square and hexagonal lattice configurations, consistent with the random distribution of pillars found in experiments. Furthermore, we find that the interfacial energy dominates the total energy of each configuration, suggesting that interfacial energy in the system is an important design parameter for nanocomposite growth, along with the lattice mismatch.

cond-mat.mtrl-sci↗

arXiv2021

Discrete Dislocation Dynamics for Crystal RVEs. Part 1: Periodic Loop Kinematics

A novel implementation of the dislocation flux boundary condition in discrete dislocation dynamics is presented. The continuity of the individual dislocation loops in a periodic representative crystal volume (RVE) is enforced across the boundary of the RVE with the help of a dual topological description for representing dislocation line kinematics in two equivalent spaces representing the deforming crystal, the RVE and the unbounded crystal spaces. The former describes the motion of the dislocations in the simulated crystal RVE whereas the latter represents the motion of dislocations in an infinite space containing all replicas of the RVE. A mapping between the two spaces forms the basis of the implementation of flux boundary condition. The implementation details are discussed in the context of statistical homogeneity of bulk crystals undergoing macroscopically homogeneous plastic deformation. Some test cases are presented and discussed to establish the proposed approach. It has been observed that the boundary nodes associated with dislocation segments bear no relevance in the motion of the dislocation segments from the standpoint of bulk crystal plasticity modeling throughout the deformation history of the crystal.

cond-mat.mtrl-sci↗

arXiv2021

On the computational solution of vector-density based continuum dislocation dynamics models: a comparison of two plastic distortion and stress update algorithms

Continuum dislocation dynamics models of mesoscale plasticity consist of dislocation transport-reaction equations coupled with crystal mechanics equations. The coupling between these two sets of equations is such that dislocation transport gives rise to the evolution of plastic distortion (strain), while the evolution of the latter fixes the stress from which the dislocation velocity field is found via a mobility law. Earlier solutions of these equations employed a staggered solution scheme for the two sets of equations in which the plastic distortion was updated via time integration of its rate, as found from Orowan's law. In this work, we show that such a direct time integration scheme can suffer from accumulation of numerical errors. We introduce an alternative scheme based on field dislocation mechanics that ensures consistency between the plastic distortion and the dislocation content in the crystal. The new scheme is based on calculating the compatible and incompatible parts of the plastic distortion separately, and the incompatible part is calculated from the current dislocation density field. Stress field and dislocation transport calculations were implemented within a finite element based discretization of the governing equations, with the crystal mechanics part solved by a conventional Galerkin method and the dislocation transport equations by the least squares method. A simple test is first performed to show the accuracy of the two schemes for updating the plastic distortion, which shows that the solution method based on field dislocation mechanics is more accurate. This method then was used to simulate an austenitic steel crystal under uniaxial loading and multiple slip conditions.

cond-mat.mtrl-sci↗

arXiv2021

Incorporating point defect generation due to jog formation into the vector density-based continuum dislocation dynamics approach

During plastic deformation of crystalline materials, point defects such as vacancies and interstitials are generated by jogs on moving dislocations. A detailed model for jog formation and transport during plastic deformation was developed within the vector density-based continuum dislocation dynamics framework (Lin and El-Azab, 2020; Xia and El-Azab, 2015). As a part of this model, point defect generation associated with jog transport was formulated in terms of the volume change due to the non-conservative motion of jogs. Balance equations for the vacancies and interstitials including their rate of generation due to jog transport were also formulated. A two-way coupling between point defects and dislocation dynamics was then completed by including the stress contributed by the eigen-strain of point defects. A jog drag stress was further introduced into the mobility law of dislocations to account for the energy dissipation during point defects generation. A number of test problems and a fully coupled simulation of dislocation dynamics and point defect generation and diffusion were performed. The results show that there is an asymmetry of vacancy and interstitial generation due to the different formation energies of the two types of defects. The results also show that a higher hardening rate and a higher dislocation density are obtained when the point defect generation mechanism is coupled to dislocation dynamics.

cond-mat.mtrl-sci↗

arXiv2021

Implementation of annihilation and junction reactions in vector density-based continuum dislocation dynamics

In a continuum dislocation dynamics formulation by Xia and El-Azab, dislocations are represented by a set of vector density fields, one per crystallographic slip systems. The space-time evolution of these densities is obtained by solving a set of dislocation transport equations coupled with crystal mechanics. Here, we present an approach for incorporating dislocation annihilation and junction reactions into the dislocation transport equations. These reactions consume dislocations and result in nothing as in the annihilation reactions, or produce new dislocations of different types as in the case of junction reactions. Collinear annihilation, glissile junctions, and sessile junctions are particularly emphasized here. A generalized energy-based criterion for junction reactions is established in terms of the dislocation density and Burgers vectors of the reacting species, and the reaction rate terms for junction reactions are formulated in terms of the dislocation densities. In order to illustrate how the dislocation network changes as a result of junction formation and annihilation in a continuum dislocation dynamics setting, we present some numerical examples focusing on the reactions processes themselves. The results show that our modeling approach is able to capture the respective dislocation network changes associated with dislocation reactions in FCC crystals: dislocations of opposite line directions encountering each other on collinear slip systems annihilate to connect the dislocations on the two slip systems, glissile junctions form on new slip system behave like Frank-Read sources, and sessile junctions form and expand along the intersection of the slip planes of the reacting dislocation species. A collective-dynamics test showing the frequency of occurrence of junctions of different types relative to each other is also presented.

physics.comp-ph↗

arXiv2020

On the three-dimensional spatial correlations of curved dislocation systems

Coarse-grained descriptions of dislocation motion in crystalline metals inherently represent a loss of information regarding dislocation-dislocation interactions. In the present work, we consider a coarse-graining framework capable of re-capturing these interactions by means of the dislocation-dislocation correlation functions. The framework depends on a coarse-graining length to define slip-system-specific dislocation densities. Following a statistical definition of this coarse-graining process, we define a spatial correlation function which will allow relative positions of dislocation pairs, and thus the strength of their interactions at short range, to be recaptured into a mean field description of dislocation dynamics. Through a statistical homogeneity argument, we present a method of evaluating this correlation function from discrete dislocation dynamics simulations. Finally, results of this evaluation are shown in the form of self-correlation of dislocation densities on the same slip-system. These correlation functions are seen to depend weakly on plastic strain (and, in turn, the total dislocation density), but are seen to depend strongly on the coarse-graining length. Implications of these correlation functions in regard to continuum dislocation dynamics as well as future directions of investigation are also discussed.

cond-mat.mtrl-sci↗

arXiv2020

On the implementation of dislocation reactions in continuum dislocation dynamics modeling of mesoscale plasticity

The continuum dislocation dynamics framework for mesoscale plasticity is intended to capture the dislocation density evolution and the deformation of crystals when subjected to mechanical loading. It does so by solving a set of transport equations for dislocations concurrently with crystal mechanics equations, with the latter being cast in the form of an eigenstrain problem. Incorporating dislocation reactions in the dislocation transport equations is essential for making such continuum dislocation dynamics predictive. A formulation is proposed to incorporate dislocation reactions in the transport equations of the vector density-based continuum dislocation dynamics. This formulation aims to rigorously enforce dislocation line continuity using the concept of virtual dislocations that close all dislocation loops involved in cross slip, annihilation, and glissile and sessile junction reactions. The addition of virtual dislocations enables us to accurately enforce the divergence free condition upon the numerical solution of the dislocation transport equations for all slip systems individually. A set of tests were performed to illustrate the accuracy of the formulation and the solution of the transport equations within the vector density-based continuum dislocation dynamics. Comparing the results from these tests with an earlier approach in which the divergence free constraint was enforced on the total dislocation density tensor or the sum of two densities when only cross slip is considered shows that the new approach yields highly accurate results. Bulk simulations were performed for a face centered cubic crystal based on the new formulation and the results were compared with discrete dislocation dynamics predictions of the same. The microstructural features obtained from continuum dislocation dynamics were also analyzed with reference to relevant experimental observations.

cond-mat.mtrl-sci↗

arXiv2017

Peak intrinsic thermal conductivity in non-metallic solids and new interpretation of experimental data for argon

The inelastic nature of 3-phonon processes is investigated within the framework of perturbation theory and linearized Boltzmann Transport Equation. By considering the energy conservation rule governing this type of interactions in a statistical average sense, the impact of different forms of the regularized energy-conserving Dirac delta function on 3-phonon scattering rates was evaluated. Strikingly, adopting Lorentz distribution, in accordance with the shape of eigenenergy broadening of phonon normal modes due to the leading term of crystal anharmonicity, was found to play a critical role in activating umklapp processes at low temperature, leading to intrinsic lattice thermal conductivity peak at finite temperature for perfect crystal. This characteristic behavior, unique to the Lorentzian, lays foundation for developing adjustable-parameter-free computational models for reliable prediction of the finite lattice conductivity at low temperature, even in the absence of extrinsic scattering processes. An iterative solution scheme for Boltzmann Transport Equation was used to compute the intrinsic thermal conductivity of solid argon over the entire temperature range (2-80 K). For the first time, the experimentally observed $T^2$ behavior in the low temperature, $T$, limit and the peak temperature (~ 8 K) were successfully recovered, in addition to the classical high temperature $T^{-1}$ behavior above 20 K by the sole use of 3-phonon processes. The good agreement with experiment indicates that phonon-phonon interactions dominate over the entire temperature range in argon, contrary to previous hypotheses that phonon-defect scattering dominates the sub-peak regime. Anisotropy in thermal conductivity of single crystal at low temperature due to phonon focusing was observed. In addition, argon conductivity is underestimated by an order of magnitude in Single Mode Relaxation Time approximation.

cond-mat.mtrl-sci↗