First-principles investigations on helium behaviors in oxide-dispersion- strengthened nickel alloys with Hf additions

Oxide-dispersion- strengthened nickel alloys with Hf additions are expected to present high temperature mechanical properties and durable helium resistance based on first-principles density functional theory (DFT) calculations. Energetic and charge density evaluations of the helium behaviors were performed in Ni matrix, Y₂Hf₂O₇ oxide and the oxide/matrix interface. With the presence of coherent Y₂Hf₂O₇ in Ni matrix, chances of helium bubbles in Ni can be greatly diminished. The helium atoms shall occupy the interfacial site initially, then diffuse into in the octahedral sites of Y₂Hf₂O₇, and these oxide-captured He atoms prefer to separate individually. Much higher diffusion barrier of He in Y₂Hf₂O₇ than in nickel is related to the strong hybridization between interstitial He-1s and nearest-neighboring O-2p orbitals