Related papers: Dislocation density transients and saturation in i…
Ionic conductivity blocking at grain boundaries in polycrystalline electrolytes is one of the main obstacles that need to be overcome in order to improve the performance of solid state fuel cells and batteries. To this aim, harnessing the…
In this paper we investigate the saturation physics in diffractive deep inelastic electron-ion scattering. We estimate the energy and nuclear dependence of the ratio $\sigma^{diff}/\sigma^{tot}$ and predict the $x_{\pom}$ and $\beta$…
We study the collective electronic excitations in metallic single- and bilayer transition metal dichalcogenides (TMDCs) using time dependent density functional theory in the random phase approximation. For very small momentum transfers…
Polarons play a major role in the description of optical, electrical and dielectrical properties of several ferroelectric oxides. The motion of those particles occur by elementary hops among the material lattice sites. In order to compute…
At temperatures below the onset of vacancy migration, metals exposed to energetic ions develop dynamically fluctuating steady-state microstructures. Statistical properties of these microstructures in the asymptotic high exposure limit are…
Dislocations in a material will, when present in enough numbers, change the speed of propagation of elastic waves. Consequently, two material samples, differing only in dislocation density, will have different elastic constants, a quantity…
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty presently exists about which elements are vacancy vs.…
Although of primary importance in the mechanistic understanding of Zircaloy hydriding, practically nothing is known on the transport properties of hydrogen in zirconia. In this frame the muon, which can be considered as a light hydrogen…
Mineral dissolution in porous media is classically partitioned into static regimes within the Pe-Da plane, but this framework fails to capture the dissolution behavior of structurally complex rocks. Using three-dimensional micro-continuum…
Using density functional theory (DFT), this work explores barium zirconate doped with nitrogen. In addition, we used density functional theory (DFT) to study the BaZrO$_3$'s electrical, optical, and structural properties, and we found that…
We treat the problem of diffusion of solute atoms around screw dislocations. In particular, we express and solve the diffusion equation, in radial symmetry, in an elastic field of a screw dislocation subject to the flux conservation…
Large scale molecular dynamics (MD) simulations are performed to study and to model the ejecta production from the dynamic fragmentation of shock-loaded metals under melt conditions. A generic 3D crystal in contact with vacuum containing…
Linear complexions are stable defect states, where the stress field associated with a dislocation induces a local phase transformation that remains restricted to nanoscale dimensions. As these complexions are born at the defects which…
Twin growth in hexagonal close-packed zirconium is investigated at the atomic scale by modeling the various disconnections that can exist on twin boundaries. Thanks to a coupling with elasticity theory, core energies are extracted from…
Under high pressure, Zr undergoes a transformation from its ambient equilibrium hexagonal close packed $\alpha$ phase to a simple hexagonal $\omega$ phase. Subsequent unloading to ambient conditions does not see a full reversal to the…
We study strain-controlled plastic deformation of crystalline solids via two-dimensional discrete dislocation dynamics simulations. To this end, we characterize the average stress-strain curves as well as the statistical properties of…
In an attempt to bridge the gap between atomistic and continuum plasticity simulations of hydrogen in iron, we present three dimensional discrete dislocation plasticity simulations incorporating the hydrogen elastic stress and a hydrogen…
Zirconia is viewed as a material of exceptional resistance to amorphization by radiation damage, and consequently proposed as a candidate to immobilize nuclear waste and serve as an inert nuclear fuel matrix. Here, we perform molecular…
The degradation of thermal conductivity in advanced nuclear fuels due to the accumulation of fission products and irradiation-induced defects is inevitable, and must be considered as part of safety and efficiency analyses of nuclear…
Using a combination of time-domain THz spectroscopy (TDTS) and mutual inductance measurements, we have investigated the low-energy electrodynamic response of overdoped La$_{2-x}$Sr$_x$CuO$_4$ films that have been exposed to ion irradiation.…