Anter El–Azab
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View article: A first-principles investigation of the diffusivities of oxygen and oxygen defects in ThO$_2$
A first-principles investigation of the diffusivities of oxygen and oxygen defects in ThO$_2$ Open
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 t…
View article: On the elastic problem of representative volume element for multiphase thin films
On the elastic problem of representative volume element for multiphase thin films Open
View article: Erratum: “Effect of electron–phonon coupling on thermal transport in metals: A Monte Carlo approach for solving the coupled electron–phonon Boltzmann transport equation” [AIP Advances 15(2), 025108 (2025)]
Erratum: “Effect of electron–phonon coupling on thermal transport in metals: A Monte Carlo approach for solving the coupled electron–phonon Boltzmann transport equation” [AIP Advances 15(2), 025108 (2025)] Open
View article: Effect of electron–phonon coupling on thermal transport in metals: A Monte Carlo approach for solving the coupled electron–phonon Boltzmann transport equation
Effect of electron–phonon coupling on thermal transport in metals: A Monte Carlo approach for solving the coupled electron–phonon Boltzmann transport equation Open
In this work, the effect of electron–phonon (e–ph) coupling on both electron and phonon transport of metals is investigated. A Monte-Carlo (MC) approach for solving the coupled electron–phonon Boltzmann transport equation is developed to s…
View article: On the Elastic Problem of Representative Volume Element for Multiphase Thin Films
On the Elastic Problem of Representative Volume Element for Multiphase Thin Films Open
View article: Informed Unsupervised Machine Learning Analysis of Dislocation Microstructure from High-Resolution Differential Aperture X-Ray Structural Microscopy Data
Informed Unsupervised Machine Learning Analysis of Dislocation Microstructure from High-Resolution Differential Aperture X-Ray Structural Microscopy Data Open
View article: Revisiting Cahn's Theory of Spinodal Hardening in Alloys
Revisiting Cahn's Theory of Spinodal Hardening in Alloys Open
View article: Revisiting the Theory of Spinodal Strengthening: Implications for Inhomogeneous Additive and Irradiated Structural Alloys
Revisiting the Theory of Spinodal Strengthening: Implications for Inhomogeneous Additive and Irradiated Structural Alloys Open
Composition fluctuations are commonly observed in additive manufactured alloys, high entropy alloys and irradiated alloys. These fluctuations, which arise due to thermodynamic and/or kinetic factors, influence the mechanical strength of al…
View article: Dislocation correlations and the continuum dynamics of the weak line bundle ensemble
Dislocation correlations and the continuum dynamics of the weak line bundle ensemble Open
Progress toward a first-principles theory of plasticity and work hardening is currently impeded by an insufficient description of dislocation kinetics, that is, of the dynamic effect of driving forces in a given dislocation theory. Current…
View article: End-to-End Phase Field Model Discovery Combining Experimentation, Crowdsourcing, Simulation and Learning
End-to-End Phase Field Model Discovery Combining Experimentation, Crowdsourcing, Simulation and Learning Open
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 …
View article: A DFT-based kinetic Monte Carlo simulation of multiphase oxide-metal thin film growth
A DFT-based kinetic Monte Carlo simulation of multiphase oxide-metal thin film growth Open
Functional thin films of nanoscale metal pillars in oxide or nitride matrices known as vertically aligned nanocomposite (VAN) have gained much interest owing to their unique strain-coupled and highly anisotropic properties. So far, the dep…
View article: Effect of electron-phonon coupling on thermal transport in metals: a Monte Carlo approach for solving the coupled electron-phonon Boltzmann transport equations
Effect of electron-phonon coupling on thermal transport in metals: a Monte Carlo approach for solving the coupled electron-phonon Boltzmann transport equations Open
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 tr…
View article: A first-principles investigation of internal energy and entropy of formation of charged defects in Th1−<i>x</i>U<i>x</i>O2 (<i>x </i>≤ 0.5)
A first-principles investigation of internal energy and entropy of formation of charged defects in Th1−<i>x</i>U<i>x</i>O2 (<i>x </i>≤ 0.5) Open
Mixed thorium/uranium dioxide, (Th,U)O2, is under consideration for advanced nuclear fuel applications. Investigating the point defect structure and energy in this oxide is important for predicting its behavior as fuel. In this work, we us…
View article: Evolution of dislocation loops in irradiated α-Uranium: An atomistically-informed cluster dynamics investigation
Evolution of dislocation loops in irradiated α-Uranium: An atomistically-informed cluster dynamics investigation Open
View article: End-to-end Phase Field Model Discovery Combining Experimentation, Crowdsourcing, Simulation and Learning
End-to-end Phase Field Model Discovery Combining Experimentation, Crowdsourcing, Simulation and Learning Open
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 …
View article: Evolution of dislocation loops and voids in post-irradiation annealed ThO2: A combined in-situ TEM and cluster dynamics investigation
Evolution of dislocation loops and voids in post-irradiation annealed ThO2: A combined in-situ TEM and cluster dynamics investigation Open
View article: A quantitative phase-field model for void evolution in defect supersaturated environments: a novel introduction of defect reaction asymmetry
A quantitative phase-field model for void evolution in defect supersaturated environments: a novel introduction of defect reaction asymmetry Open
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 th…
View article: Energetics of nanoscale films with self–assembled oxide/metal pillars in nitride matrix
Energetics of nanoscale films with self–assembled oxide/metal pillars in nitride matrix Open
View article: Plasticity in irradiated FeCrAl nanopillars investigated using discrete dislocation dynamics
Plasticity in irradiated FeCrAl nanopillars investigated using discrete dislocation dynamics Open
View article: Dislocation correlations and the continuum dynamics of the weak line bundle ensemble
Dislocation correlations and the continuum dynamics of the weak line bundle ensemble Open
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 presen…
View article: Evolution of dislocation loops in irradiated α-Uranium: An atomistically-informed cluster dynamics investigation
Evolution of dislocation loops in irradiated α-Uranium: An atomistically-informed cluster dynamics investigation Open
An atomistically informed mean field cluster dynamics model has been presented to investigate the nucleation and growth of defect loops in irradiated α-U. TEM analysis of neutron irradiated α-U shows the evolution of SIA and vacancy loops …
View article: Impact of Irradiation-induced Lattice Defects and Dopants on Thermal Transport in Oxide Nuclear Fuels
Impact of Irradiation-induced Lattice Defects and Dopants on Thermal Transport in Oxide Nuclear Fuels Open
Advanced nuclear reactor concepts aim to use fuels that must withstand unprecedented temperature and radiation extremes. In these fuels, thermal energy transport under irradiation is directly related to fuel longevity, reactor safety, and …
View article: Influence of Irradiation-induced Microstructural Defects on Thermal Transport in Single Crystal Thorium Dioxide
Influence of Irradiation-induced Microstructural Defects on Thermal Transport in Single Crystal Thorium Dioxide Open
Microstructural defects formed as a result of fission fragment damage are known to drastically alter thermal conductivity, a fuel property that governs the efficiency of a nuclear reactor. A fundamental understanding of radiation-induced e…
View article: A data driven approach for cross-slip modelling in continuum dislocation dynamics
A data driven approach for cross-slip modelling in continuum dislocation dynamics Open
View article: Dislocation Patterning in Deforming Crystals: Theory, Computational Predictions and Validation (Final Technical Report)
Dislocation Patterning in Deforming Crystals: Theory, Computational Predictions and Validation (Final Technical Report) Open
This project was awarded for an initial period of three years, followed by a no-cost extension for one year and a funded one-year renewal. During the first four years, the project focused on investigating the role of dislocation reactions …
View article: Plasticity in irradiated FeCrAl nanopillars investigated using discrete dislocation dynamics
Plasticity in irradiated FeCrAl nanopillars investigated using discrete dislocation dynamics Open
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 irradiate…
View article: Energetics of Nanoscale Films with Self–Assembled Oxide/Metal Pillars in Nitride Matrix
Energetics of Nanoscale Films with Self–Assembled Oxide/Metal Pillars in Nitride Matrix Open
View article: Abnormal in-plane epitaxy and formation mechanism of vertically aligned Au nanopillars in self-assembled CeO<sub>2</sub>–Au metamaterial systems
Abnormal in-plane epitaxy and formation mechanism of vertically aligned Au nanopillars in self-assembled CeO<sub>2</sub>–Au metamaterial systems Open
Metamaterials present great potential in the applications of solar cells and nanophotonics, such as super lenses and other meta devices, owing to their superior optical properties.
View article: Unraveling the size fluctuation and shrinkage of nanovoids during in situ radiation of Cu by automatic pattern recognition and phase field simulation
Unraveling the size fluctuation and shrinkage of nanovoids during in situ radiation of Cu by automatic pattern recognition and phase field simulation Open
View article: A first-principles investigation of point defect structure and energetics in ThO2
A first-principles investigation of point defect structure and energetics in ThO2 Open
The structure and energetics of charged point defects in thorium dioxide (ThO2) have been investigated using the density functional theory (DFT) and phonon simulations. DFT simulations were performed under both zero-pressure and constant v…