Solubility and vacancy-mediated inter-diffusion in the Zr-Nb-Cr system

To better understand the microstructural evolution of Cr-coated Zr alloy cladding, we investigate, using density functional theory calculations, vacancy-mediated diffusion behaviour and Nb solutes in BCC-Cr as well Cr BCC-Nb. The calculated vacancy formation migration energies are good agreement with available literature, self-diffusivities. We show that both faster diffusers than (vacancy-mediated self-diffusion). It was also found segregate towards sinks at normal reactor operating temperatures, but elevated temperatures their flux is expected to be opposite directions. In BCC-Nb, a slower diffuser self-diffusion, while faster; decorate BCC-Nb all relevant operation. A similar likely occur ?-Nb phase Zr-Nb alloys. implications these findings for cladding discussed.