Analysis of Irradiation Induced Defect Clusterization for Zr-1%Nb Alloy Using Atomistic Simulation

Nuclear-grade zirconium alloys' properties are very similar to those of pure zirconium (Zr) because in most cases they contain more than 95% of Zr atoms. They have extensive applications in the nuclear industry, especially in fuel cladding. In this work, for the atomic simulations, we have used an ADP model interatomic potential. The calculated lattice properties of Zr-1%Nb show a very good agreement with experiments. Investigation of the possibility of a di-vacancy formation showed that it is possible only for the first and second nearest neighbor positions. It shows that at zero pressure, the Nb atoms in the alloy tend to join and create Nb clusters. However, under external pressure, the Nb clusters become less stable, tending to decay into smaller ones.