TY - JOUR

T1 - 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

AU - Li, Bo

AU - Davey, Tessa

AU - Yang, Huilong

AU - Jovellana, John Andrew Kane

AU - Kano, Sho

AU - Chen, Ying

AU - Abe, Hiroaki

PY - 2024/9/4

Y1 - 2024/9/4

N2 - 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.

AB - 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.

U2 - 10.1016/j.jnucmat.2024.155375

DO - 10.1016/j.jnucmat.2024.155375

M3 - Article

VL - 603

SP - 155375

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

ER -