Mitigating ZrCr2 formation at the Cr/Zr interface through trace doping of Zn, Mg and Sn into Cr coatings: A combined first-principles computational and experimental investigation

This study investigates the suppression of ZrCr₂ formation at the Cr/Zr interface by introducing trace amounts of Mg, Zn, and Sn into Cr coatings. Combining the first-principles calculation and experimental analyses, the inhibitory effects of these dopants on ZrCr₂ are examined. First-principles calculations predicted that Zn, Mg, and Sn can elevate the formation energy of ZrCr₂, with Mg exhibiting the most significant effect, thereby exerting an inhibitory influence on ZrCr₂ formation. Experimental findings demonstrate that Sn notably inhibits ZrCr₂ formation, resulting in a reduction of ZrCr₂ approximately 10%. However, Zn and Mg do not exhibit a substantial inhibitory effect on ZrCr₂ due to their low yield resulting from the low vaporization temperature. These results from computational simulations, alongside experimental validations, underscore promising strategies for mitigating ZrCr₂ formation, offering valuable insights for enhancing performance in nuclear fuel cladding applications.