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• W2006214172 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." @default.
• W2006214172 created "2016-06-24" @default.
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• W2006214172 date "2014-10-01" @default.
• W2006214172 modified "2023-10-16" @default.
• W2006214172 title "Vacancy clustering in zirconium: An atomic-scale study" @default.
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• W2006214172 doi "https://doi.org/10.1016/j.actamat.2014.06.012" @default.
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