The point defect properties of body-centered cubic medium-entropy alloy NbZrTi were
studied by first-principles calculations. Due to severe lattice distortion, a significant portion of …

A combination of density functional theory (DFT), kinetic Monte Carlo and mean-field rate
theory is applied to analyze point defect migration and its effect on the observed growth of …

Zirconium alloys are pivotal structural materials in nuclear reactors. Enhancing their
properties and performance necessitates a profound understanding of the interactions …

In addition to the eight conventional high-symmetry configurations for self-interstitials in the
hexagonal close packed (hcp) structure, we show that four other configurations, obtained by …

Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic
simulations due to their high fidelity and improvable nature. Here we propose a hybrid small …

Diffusion of point defects, nucleation of dislocation loops, and the associated dimensional
changes of pure and H-loaded hcp-Zr have been investigated by a combination of ab initio …

We develop here a spatially resolved, three-dimensional continuum model coupling cluster
dynamics (SR-CD) and crystal plasticity to investigate irradiation growth in zirconium. The …

Vacancy, interstitial, and Frenkel pair effects on the tensile strength of α− Zr are studied by
molecular dynamics simulations. The uni-axial tensile load is along [0001] direction of the α …

It is widely known that crystallization of metallic glasses is accompanied by a strong heat
release. Current literature considers this phenomenon in a general sense as a result of …

Zircaloy-4 alloy specimens consisting of α-Zr grains were irradiated on a tandem accelerator
with 5 MeV He ions to a fluence of 5× 10 21 ions m− 2 at different temperatures. Defect …