Abstract
The corrosion resistance of Zr alloys tightly connects to the oxide films on Zr alloys. We use first-principles computational tensile test to perform a systematical investigation on the tensile strain–stress behaviors of monoclinic zirconia, and reveal the formation mechanism of initial pores and cracks in the oxide films. Based on calculated results, we propose a new mechanism of initiation of pores in the oxide films, which has solved the puzzle of pore formation at oxide/metal (O/M) interface of pure Zr. Moreover, our results are also well consistent with many previous microstructure characterization results of Zr alloys.
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