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Anter El-Azab

Publications and source records attributed to Anter El-Azab.

At least 19 recordsLinked to original sources

Unexpected Planar Dislocation Boundary Formation in FCC Metals Captured by Dark-Field X-ray Microscopy and Continuum Dislocation Dynamics

Validating dislocation patterning models against in situ imaging experiments is a longstanding goal in materials physics. Here, we provide the first direct morphological comparison of such models. Using in situ Dark-Field X-ray Microscopy (DFXM), we map the local orientations in high-purity aluminium deformed along [100] and find unexpected planar dislocation boundaries aligned with {111} slip planes that form prior to the development of a conventional dislocation cell structure. To explain this behaviour, we generate synthetic DFXM contrast images from a continuum dislocation dynamics (CDD) simulation. This mesoscale model, using nickel as a high stacking fault energy (SFE) FCC analogue, independently predicts the formation of the same {111} planar boundary types. This correspondence demonstrates that state-of-the-art CDD and DFXM experimental data can be used synergistically - despite differences in strain rates and length scales - as a practical route for refining continuum theories of plasticity.

cond-mat.mtrl-sci

A general statistical framework for vacancy and self-interstitial properties in concentrated multicomponent solids

A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a previously-developed statistical framework for predicting the thermodynamics of single-site impurities to further predict the thermodynamics of self-interstitial dumbbells in an arbitrarily complex alloy. We then apply this extended framework to compute effective formation energies in fully disordered Fe-Cr and Cu-Ni alloys. Notably, we predict that some self-interstitial dumbbell types that are high-energy in pure Fe become stabilized by Cr. We additionally describe a symmetry-breaking effect, wherein high solute concentrations distort the defect free energy surface, yielding misaligned self-interstitials.

cond-mat.mtrl-sci

Strain effects on the binding and diffusion energies of Au adatoms and CeO2 admolcules on Au, CeO2, MgO and SrTiO3 surfaces

First-principles density functional theory (DFT) calculations were used to study the effects of elastic strains on the binding and diffusion activation energies of Au adatom and CeO2 admolecule on Au (001), Ce-terminated CeO2 (001), MgO (001), SrO- and TiO2-terminationed SrTiO3 (001) surfaces. In preparation for computing these energies, normal and shear strains within the range 0.15% were applied in the plane of the surface of the supercell prior to placing the adsorbed species on the surface. Our study shows that the dependence of binding energies and diffusion barriers of adatoms and molecules on the strain varies significantly among surfaces. The strain was found to alter the symmetry of surface diffusion pathways causing anisotropy of the diffusion barriers. This strain-induced anisotropy depends on the orientation of the applied strains relative to the in-plane crystallographic directions of the free surface. The binding and diffusion activation energies were fit linearly in terms of strain components in the range 0.15% and the extrapolated values compared favorably to DFT computed values up to 0.5%. The scheme presented here for the computation and fitting of the binding and diffusion energies in terms of strain can be used to inform models of surface diffusion, clustering and growth of multi-component and multi-phase thin films and investigate the effect of strain on the self-organization in such systems.

cond-mat.mtrl-sci

Dependence of Radiation Induced Segregation of Cr on Sink Dimensionality and Morphology in Fe-Cr Alloys

Radiation-induced segregation (RIS) and chemical redistribution in structural alloys can significantly degrade material performance, ultimately leading to failure. In this study, building on previous work by the authors [1], we investigate how the dimensional characteristics of sinks influence solute concentration distributions and segregation behavior. Specifically, we utilize a kinetic Monte Carlo (KMC) model to simulate atomic-scale diffusion and analyze segregation processes in an Fe-3Cr alloy. Our analysis includes three representative sink geometries: one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D) planar sinks to capture the effects of sink dimensionality on Cr segregation at grain boundaries (GBs). We also found solutions of concentration and segregation profiles in these cases as well as for a 3D spherical sink. KMC simulations are performed over a range of temperatures to assess thermal effects on Cr redistribution. The results reveal distinct segregation profiles and concentration gradients, although the dependence with sink density seems to remain linear in all cases with planar sinks. The analytical results show that this is not the case in spherical domains, with a more complex dependence of segregation on sink density. Our finite difference solutions for domains including 2D and 3D planer sinks show agreement with corresponding KMC results.

cond-mat.mtrl-sci

A first-principles investigation of the diffusivities of oxygen and oxygen defects in ThO$_2$

A comprehensive analysis is presented for the diffusivity of oxygen defects and oxygen self-diffusion in ThO$-2$. The migration energy and diffusivity of oxygen defects with nominal charges have been investigated using density functional theory and phonon simulations. The pathway for the lowest migration energy barrier of oxygen vacancies was found to be along the $\langle 100 \rangle$ direction. Neutral and non-neutral oxygen interstitials exhibited direct (interstitial) and indirect (interstitialcy) migration, respectively. The vacancy migration barrier was found to be lowest for the highest charge, while for interstitials, it is lowest when the charge is lowest. The attempt frequencies of defects were calculated using the Eyring and Vineyard theories. These frequencies displayed a similar dependence on the defect charge as the activation barriers. The charge-averaged diffusivity of vacancies and interstitials were also computed. Across all temperatures, the average vacancy diffusivity was found to be greater than that of interstitial, indicating that oxygen vacancies are more mobile than interstitials. Oxygen self- and chemical diffusion coefficients were analyzed by combining the defect diffusivities with the concentrations computed using an equilibrium defect thermodynamics. The self-diffusion coefficient of oxygen was found to rise with temperatures and lower oxygen pressures. The contributions of various defects to self-diffusion of oxygen were subsequently examined. In the normal to high oxygen pressure range, at all temperatures, it is found that interstitials contribute most to oxygen diffusion in ThO2. At low oxygen pressures, vacancies with highest charge state were found to dominate oxygen diffusion. The chemical diffusion coefficient of oxygen was further computed, which was found to increase with temperature and decrease with hypo-stoichiometry in ThO2 to a plateau value.

cond-mat.mtrl-sci

The line bundle regime and the scale-dependence of continuum dislocation dynamics

Continuum dislocation dynamics (CDD) has become the state-of-the-art theoretical approach for mesoscale dislocation plasticity of metals. Within this approach, there are multiple CDD theories that can all be derived from the principles of statistical mechanics. In these theories density-based measures are used to represent dislocation lines. Establishing these density measures requires some level of coarse graining with the result of losing track of some parts of the dislocation population due to cancellation in the tangent vectors of unaligned dislocations. The leading CDD theories either treat dislocations as nearly parallel or distributed locally over orientation space. The difference between these theories is a matter of the spatial resolution at which the definition of the relevant dislocation density field holds: for fine resolutions, single dislocations are resolved and there is no cancellation; for coarse resolutions, whole dislocation loops could contribute at a single point and there is complete cancellation. In the current work, a formulation of the resolution-dependent transition between these limits is presented in terms of the statistics of dislocation line orientation fluctuations about a local average line direction. From this formulation, a study of the orientation fluctuation behavior in intermediate resolution regimes is conducted. Two possible closure equations for truncating the moment sequence of the fluctuation distributions relating the two theories mentioned above are evaluated from data, the newly introduced line bundle closure and the previous standard maximum entropy closure relations. The line bundle closure relation is shown to be accurate for coarse-graining lengths up to half the dislocation spacing and the maximum entropy closure is found to poorly agree with the data at all coarse-graining lengths.

cond-mat.mtrl-sci

Towards Interfacing Dark-Field X-ray Microscopy to Dislocation Dynamics Modeling

Deformation gradient tensor fields are reconstructed in three dimensions (mapping all 9 tensor components) using synthetic Dark-Field X-ray Microscopy data. Owing to the unique properties of the microscope, our results imply that the evolution of deformation fields can now be imaged non-destructively, in situ, and within deeply embedded crystalline elements. The derived regression framework and sampling scheme operate under the kinematic diffraction approximation and are well-suited for studying microstructure evolution during plastic deformation. We derive the deformation conditions under which diffraction vectors extracted from DFXM images can be uniquely associated to the deformation gradient tensor field of the sample. The analysis concludes that the deformation gradient tensor field must vary linearly over line segments defined by the X-ray beam width and the diffracted ray path. The proposed algorithms are validated against numerical simulations for realistic noise levels. Reconstructions of a simulated single straight-edge dislocation show that the Burgers vector components can be recovered with an error of <2%. The mean absolute error of the reconstructed elastic distortion field was found to be <10^-6. By taking the curl of the elastic distortion field, local dislocation densities are derived, yielding a reconstructed dislocation core position with sub-pixel accuracy. The significance of directly measuring the elastic distortion and the dislocation density tensor fields is discussed in the context of continuum theory of dislocations. Such measurements can also be interfaced with continuum dislocation dynamics by providing data that can guide the development and validation, thus extending the relevant models to finite strain regimes.

cond-mat.mtrl-sci

Effect of electron-phonon coupling on thermal transport in metals: a Monte Carlo approach for solving the coupled electron-phonon Boltzmann transport equations

In this work, the effect of electron-phonon (e-ph) coupling on both electron and phonon transport of metals is investigated via first principles calculations. A Monte-Carlo (MC) approach for solving the coupled electron-phonon Boltzmann transport equations is developed to investigate thermal conductivity of metals. In this approach, the anisotropic electron band structure, phonon dispersion in the full Brillouin zone, and mode-dependent thermal relaxation time of electrons and phonons are calculated from first principles. Using this approach, MC simulations of coupled e-ph thermal transport at different temperatures in {\alpha}-U and Ag are performed. These two materials were selected as a way to demonstrate the applicability of the method in different fields. The results indicate that the electron relaxation time due to phonon scattering is orders of magnitude smaller than the phonon relaxation time due to electron scattering. The results also show that, in phonon thermal transport, the impact of ph-e scattering is almost negligible and the ph-ph scattering dominates phonon transport. At high temperature, the electrons dominate thermal transport in both {\alpha}-U and Ag. However, at low temperature, the phonon contribution to the total thermal conductivity of {\alpha}-U is significant. Moreover, the Lorenz ratio deviates from the Sommerfeld value at low to intermediate temperatures, where the Wiedemann-Franz law is not applicable. Finally, we show that the Ag electronic thermal conductivity shows a stronger size effect than its phonon thermal conductivity.

cond-mat.mtrl-sci

End-to-end Phase Field Model Discovery Combining Experimentation, Crowdsourcing, Simulation and Learning

The availability of tera-byte scale experiment data calls for AI driven approaches which automatically discover scientific models from data. Nonetheless, significant challenges present in AI-driven scientific discovery: (i) The annotation of large scale datasets requires fundamental re-thinking in developing scalable crowdsourcing tools. (ii) The learning of scientific models from data calls for innovations beyond black-box neural nets. (iii) Novel visualization and diagnosis tools are needed for the collaboration of experimental and theoretical physicists, and computer scientists. We present Phase-Field-Lab platform for end-to-end phase field model discovery, which automatically discovers phase field physics models from experiment data, integrating experimentation, crowdsourcing, simulation and learning. Phase-Field-Lab combines (i) a streamlined annotation tool which reduces the annotation time (by ~50-75%), while increasing annotation accuracy compared to baseline; (ii) an end-to-end neural model which automatically learns phase field models from data by embedding phase field simulation and existing domain knowledge into learning; and (iii) novel interfaces and visualizations to integrate our platform into the scientific discovery cycle of domain scientists. Our platform is deployed in the analysis of nano-structure evolution in materials under extreme conditions (high temperature and irradiation). Our approach reveals new properties of nano-void defects, which otherwise cannot be detected via manual analysis.

cs.CV

A quantitative phase-field model for void evolution in defect supersaturated environments: a novel introduction of defect reaction asymmetry

Voids develop in crystalline materials under energetic particle irradiation, as in nuclear reactors. Understanding the underlying mechanisms of void nucleation and growth is of utmost importance as it leads to dimensional instability of the metallic materials. In the past two decades, researchers have adopted the phase-field approach to study the phenomena of void evolution under irradiation. The approach involves modeling the boundary between the void and matrix with a diffused interface. However, none of the existing models are quantitative in nature. This work introduces a thermodynamically consistent, quantitative diffuse interface model based on KKS formalism to describe the void evolution under irradiation. The model concurrently considers both vacancies and self-interstitials in the description of void evolution. Unique to our model is the presence of two mobility parameters in the equation of motion of the phase-field variable. The two mobility parameters relate the driving force for vacancy and self-interstitial interaction to the interface motion, analogous to dislocation motion through climb and glide processes. The asymptotic matching of the phase-field model with the sharp-interface theory fixes the two mobility parameters in terms of the material parameters in the sharp-interface model. The Landau coefficient, which controls the height of the double-well function in the phase field variable, and the gradient coefficient of the phase field variable are fixed based on the interfacial energy and interface width of the boundary. With all the parameters in the model determined in terms of the material parameters, we thus have a new phase field model for void evolution. Simple test cases will show the void evolution under various defect supersaturation to validate our new phase-field model.

cond-mat.mtrl-sci

Dislocation correlations and the continuum dynamics of the weak line bundle ensemble

Progress toward a first-principles theory of plasticity and work-hardening is currently impeded by an insufficient picture of dislocation kinetics (the dynamic effect of driving forces in a given dislocation theory). This is because present methods ignore the short-range interaction of dislocations. This work presents a kinetic theory of continuum dislocation dynamics in a vector density framework which takes into account the short-range interactions by means of suitably defined correlation functions. The weak line bundle ensemble of dislocations is defined, whereby the treatment of dislocations by a vector density is justified. It is then found by direct averaging of the dislocation transport equation that additional driving forces arise which are dependent on the dislocation correlation. A combination of spatial coarse-graining and statistical averaging of discrete dislocation systems are used to evaluate the various classes of tensorial dislocation correlations which arise in the line bundle kinetic theory. A novel, chiral classification of slip system interactions in FCC crystals is used to define proper and improper rotations by which correlation functions corresponding to six interaction classifications can be evaluated. The full set of these six dislocation correlations are evaluated from discrete data. Only the self-correlations (for densities of like slip system) are found to be highly anisotropic. All six classes of correlation functions are found to decay within 2-4 times the coarse-graining distance. The correlations corresponding to the coplanar interactions are found to be negligible. Implications of the evaluated correlations for the implementation of vector density continuum dislocation dynamics are discussed, especially in terms of an additional correlation component of the driving force and a gesture toward a coarse-grained dislocation mobility.

cond-mat.mtrl-sci

Evolution of dislocation loops in irradiated {\alpha}-Uranium: An atomistically-informed cluster dynamics investigation

An atomistically informed mean field cluster dynamics model has been presented to investigate the nucleation and growth of defect loops in irradiated {\alpha}-U. TEM analysis of neutron irradiated {\alpha}-U shows the evolution of SIA and vacancy loops on (010) and (100) crystallographic planes respectively, resulting in an anisotropic swelling of the face-centered orthorhombic crystal. The accumulation of such loops, on irradiation, has been closely estimated using the cluster dynamics model. Parameters of the model, namely, the binding energy of point defects, i.e., Ui and VU, to SIA and vacancy loops respectively and the diffusivity of point defects govern the energetics and kinetics of the defect clustering phenomenon. We have studied the crystallography of defect loops and computed the binding energy of point defects to such loops using an angular dependent EAM potential in classical MD simulations. Using bond-boost hyperdynamics in LAMMPS, the anisotropic diffusion of Ui and VU in {\alpha}-U has been investigated. The mechanisms of point defect diffusion and the associated migration energies have also been reported and compared with previous DFT studies. Our CD model uses the computed parameters, within their error ranges, to predict the population of defect clusters with a dose-rate and temperature similar to the neutron irradiation experiments. The predictions show an accumulation of small sized vacancy loops along with a population of large and growing SIA loops which closely corresponds to the TEM observations.

cond-mat.mtrl-sci

Plasticity in irradiated FeCrAl nanopillars investigated using discrete dislocation dynamics

In this paper, we investigate plasticity in irradiated FeCrAl nanopillars using discrete dislocation dynamics simulations (DDD), with comparisons to transmission electron microscopic (TEM) in situ tensile tests of ion and neutron irradiated commercial FeCrAl alloy C35M. The effects of irradiation-induced defects, such as a/2 111 and a 100 type loops and composition fluctuations representative of phase separation in irradiated FeCrAl alloys, are investigated separately as well as superposed together in simulations. We explore the effects of defects on the stress-strain behavior, specifically yield strength and hardening response, of FeCrAl nanopillars. Our simulations confirm the widely accepted fact that irradiated alloys exhibit a stress-strain response with higher yield strength and hardening as compared to homogeneous alloys. However, our DDD calculations reveal an atypical superposition of the hardening contributions due to composition inhomogeneity and irradiation loops wherein hardening due composition inhomogeneity counteracts hardening due to irradiation loops at small scales. As a result, we observe that the yield strength in irradiated alloys, after taking into consideration the effects of both composition inhomogeneity and irradiation loops, is smaller than the yield strength of the alloys with only irradiation loops and is approximately same for the alloy with composition inhomogeneity alone. We identify this destructive interference in the superposition in our parallel TEM in situ tensile tests on unirradiated, ion irradiated, and neutron irradiated C35M FeCrAl alloy as well. This destructive interference in the hardening contributions contrasts with the widely utilized dispersed barrier hardening (DBH) models by the experimental community to model the hardening contributions due to different irradiation induced defects.

cond-mat.mtrl-sci

A data driven approach for cross-slip modelling in continuum dislocation dynamics

Cross-slip is a thermally activated process by which screw dislocation changes its glide plane to another slip plane sharing the same Burgers vector. The rate at which this process happens is determined by a Boltzmann type expression that is a function of the screw segment length and the stress acting on the dislocation. In continuum dislocation dynamics (CDD), the information regarding the length of the screw dislocation segment and local stress state on dislocations are lost due to the coarse-grained representation of the density. In this work, a data driven approach to characterize the lost information by analyzing the discrete dislocation configurations is proposed to enable cross-slip modeling in the CDD framework in terms of the coarse-grained dislocation density and stress fields. The analysis showed that the screw segment length follows an exponential distribution, and the stress fluctuations, defined as the difference between the stress on the dislocations and the mean field stress in CDD, follows a Lorentzian distribution. A novel approach for cross slip implementation in CDD employing the screw segment length and stress fluctuation statistics was proposed and rigorously tested by comparing the CDD cross-slip rates with discrete dislocation dynamics (DDD) rates. This approach has been applied in conjunction with three cross-slip models used in DDD simulations differing mainly in the functional form of cross slip activation energy. It was found that different cross-slip activation energy formulations yielded different cross-slip rates, yet the effect on mechanical stress-strain response and dislocation density evolution was minimal for the [001] type loading.

cond-mat.mtrl-sci

Quantitative assessment of perturbation theory-based lattice thermal conductivity models using quasi-continuum approximation

The impact of dispersion relations, anisotropy, and Brillouin zone structure on intrinsic phonon scattering rates has been assessed within the harmonic approximation-perturbation theory approach for lattice dynamics. Anisotropic nonlinear elastic continuum has been considered with various levels of representation of phonon dispersion and Brillouin zone shape, and with Gr\"uneisen parameter used as an average measure of crystal anharmonicity. In addition, thermal conductivity prediction of different models for the treatment of the off-diagonal elements of phonon collision operator are compared. For a model system, argon, with a relatively high anisotropy ratio, the results show that accounting for anisotropy is critical for accurate determination of available phase space for 3-phonon scattering and scattering rates. Moreover, widely spread approximations such as isotropic continuum and Single Mode Relaxation Time are found unreliable, even for cubic systems. The success of these approximations is demonstrated to be a direct result of error cancellations. By benchmarking against our iterative solution of Boltzmann Transport Equation, which achieves excellent agreement with experimental thermal conductivity data for solid argon (2-80 K), we show the essential importance of considering coupling terms of phonon scattering kernel at phonon mode level, and not in a statistical average sense as, for example, Callaway model does. Moreover, our results manifest the role played by coherent phonon scattering near the melting temperature, in agreement with molecular dynamics findings, which serves as an evidence for the crossover between heat diffusion mediated by particle-like phonons (incoherent scattering) and wave-like heat propagation due to phonon coherent scattering. Furthermore, sensitivity of conductivity prediction to phonon spectrum is revealed to change over temperature.

cond-mat.mtrl-sci

Atomistically-informed modeling of point defect clustering and evolution in irradiated ThO2

A cluster dynamics (CD) model has been developed to investigate the nucleation and growth of point defect clusters, i.e., interstitial prismatic loops and nanoscale and sub-nanoscale voids, in ThO2 during irradiation by energetic particles. The model considers cluster off-stoichiometry due to the asymmetry of point defect generation on the O and Th sublattices under irradiation, as well as the point defect diffusivities and the defect binding energies to clusters. The energies were established using detailed molecular dynamics simulations considering the statistical variability of cluster configuration. A high-order adaptive time-integration has been used to solve the model. The predicted loop density and their average size is in good agreement with reported experimental observations for proton irradiated ThO2 at 600oC. The model did not predict void evolution due to the sluggish kinetics of cation vacancies, explaining the absence of voids in proton irradiated ThO2 (and other oxides) at relatively low temperatures.

cond-mat.mtrl-sci

Thermal Energy Transport in Oxide Nuclear Fuel

To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is directly related to reactor performance as well as reactor safety. The science of thermal transport in nuclear fuel is a grand challenge due to both computational and experimental complexities. Here, we provide a comprehensive review of thermal transport research on two actinide oxides: one currently in use in commercial nuclear reactors, uranium dioxide (UO2), and one advanced fuel candidate material, thorium dioxide (ThO2). In both materials, heat is carried by lattice waves or phonons. Crystalline defects caused by fission events effectively scatter phonons and lead to a degradation in fuel performance over time. Bolstered by new computational and experimental tools, researchers are now developing the foundational work necessary to accurately model and ultimately control thermal transport in advanced nuclear fuel. We begin by reviewing research aimed at understanding thermal transport in perfect single crystals. The absence of defects enables studies that focus on the fundamental aspects of phonon transport. Next, we review research that targets defect generation and evolution. Here, the focus is on ion irradiation studies used as surrogates for damage caused by fission products. We end this review with a discussion of modeling and experimental efforts directed at predicting and validating mesoscale thermal transport in the presence of irradiation defects. While efforts into these research areas have been robust, challenging work remains in developing holistic tools to capture and predict thermal energy transport across widely varying environmental conditions.

cond-mat.str-el

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