2014/07/16 by Céline Varvenne, Olivier Mackain, Emmanuel Clouet
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Ab initio #Atomic units #Chemical physics #Chemistry #Computational chemistry #Condensed matter physics #Density functional theory #Intermetallics and Advanced Alloy Properties #Materials science #Metallurgy #Nuclear Materials and Properties #Nuclear materials and radiation effects #Physics #Thermodynamics #Vacancy defect #Work (physics) #Zirconium #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/j.actamat.2014.06.012
published as Acta Materialia 78 (2014) 65-77
openalex publication_date 2014/07/16 · arxiv created 2014/07/19 · arxiv updated 2014/07/22 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.