First-Principles Studies of Tritium Species Diffusivity Across the Interface of Nickel-Plated Zircaloy-4

Conference · Tue Sep 17 00:00:00 EDT 2024

DOI:https://doi.org/10.2172/2446963· OSTI ID:2446963

Paudel, Hari P. ^[1]; Tafen, De Nyago ^[1]; Duan, Yuhua ^[2]

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1. NETL Site Support Contractor, National Energy Technology Laboratory
2. NETL

In this study, we will calculate the 3H2 and 3H2O diffusion mechanism in the Ni coated layer and the dominant 3H species dissolution into the Zircaloy-4 getter. We will optimize the Ni/Zr interface and introduce Sn and O impurities. To achieve the objectives, we will perform the investigation by using spin-polarized density functional theory (DFT) methods to capture the effects of Ni magnetic properties on 3H diffusion. We will introduce NiO/Ni(OH) on the Ni side closer to the interface. Then, the 3H diffusion pathways and barriers from Ni side to the zircalory-4 will be explored. We will investigate how NiO/Ni(OH) affects the 3H diffusion across the interface.

• Research Organization: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• OSTI ID: 2446963
• Country of Publication: United States
• Language: English