First-Principles Study of Oxygen in ω-Zr

Zirconium alloys, which are widely used as cladding materials in nuclear reactors, are prone to react with oxygen (O). Furthermore, the & omega;-Zr in zirconium alloys can significantly increase the strength and hardness of these alloys, but there is a lack of reports on the behavior of oxygen in & omega;-Zr in the current literature. To investigate their interactions, we have studied the behavior of O in & omega;-Zr using the first-principles approach. In this work, we examined the effects of vacancy and alloying elements (Nb, Sn) on the behavior of O in & omega;-Zr. The results show that O with a formation energy of -5.96 eV preferentially occupies an octahedral interstitial position in & omega;-Zr. A vacancy reduces the formation energy of O in a tetrahedral interstitial position in & omega;-Zr. Nb and Sn decrease the formation energy of O in the octahedral interstitial position by 6.16 eV and 5.08 eV. Vacancy effectively reduces the diffusion barrier of O around it, which facilitates the diffusion of O in & omega;-Zr. Nb and Sn preferentially occupy the 1b and 2d substitution sites in & omega;-Zr, respectively. Nb makes the diffusion barrier of O in & omega;-Zr lower and promotes the diffusion of O in & omega;-Zr. Moreover, Sn makes the diffusion of O around Sn difficult. It was further found that O is less prone to form clusters in & omega;-Zr and tends to independently occupy interstitial positions in & omega;-Zr. In particular, a single vacancy would make the binding energy between O atoms to be further reduced.