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 ZrCr 2 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 ZrCr 2 are examined. First-principles calculations predicted that Zn, Mg, and Sn can elevate the formation energy of ZrCr 2 , with Mg exhibiting the most significant effect, thereby exerting an inhibitory influence on ZrCr 2 formation. Experimental findings demonstrate that Sn notably inhibits ZrCr 2 formation, resulting in a reduction of ZrCr 2 approximately 10%. However, Zn and Mg do not exhibit a substantial inhibitory effect on ZrCr 2 due to their low yield resulting from the low vaporization temperature. These results from computational simulations, alongside experimental validations, underscore promising strategies for mitigating ZrCr 2 formation, offering valuable insights for enhancing performance in nuclear fuel cladding applications.