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Article Dans Une Revue Acta Materialia Année : 2014

Vacancy clustering in zirconium: an atomic scale study

Résumé

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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Dates et versions

hal-01024423 , version 1 (17-07-2014)

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Céline Varvenne, Olivier Mackain, Emmanuel Clouet. Vacancy clustering in zirconium: an atomic scale study. Acta Materialia, 2014, 78, pp.65-77. ⟨10.1016/j.actamat.2014.06.012⟩. ⟨hal-01024423⟩
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