Vacancy clustering in zirconium: an atomic scale study

Abstract

The stability properties of vacancy clusters in hexagonal close-packed Zr, cavities and dislocation loops, are investigated at the atomic scale, with a modeling approach based on density functional theory and empirical potentials. Considering the vacancy-vacancy interactions and the stability of small vacancy clusters, we establish how to build the larger clusters. The study of extended vacancy clusters is then performed using continuous laws for defect energetics. Once validated with an empirical potential, these laws are parameterized with ab initio data. Our work shows that the easy formation of loops can be explained by their thermodynamic properties.

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• Importance of elastic finite-size effects: neutral defects in ionic compounds
• Dislocation density transients and saturation in irradiated zirconium
• Primary damage production in the presence of extended defects and growth of vacancy-type dislocation loops in hcp zirconium
• An Atomistic Modelling Study of the Properties of Dislocation Loops in Zirconium
• Elastic stiffness tensors of Zr-$x$Nb alloy in presence of defects: A molecular dynamics study
• Defect-free nanocrystals are at thermodynamic equilibrium at room temperature
• Effect of vacancies on the mechanical properties of zirconium: An ab initio investigation