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

Jia Fan|Jiang Yong|Wang Yiren
한국원자력학회 (Korean Nuclear Society)|2023.03|Nuclear Engineering and Technology|제55권 제3호|pp. 895-901|DOI 10.1016/j.net.2022.10.039

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키워드

InterfaceHeliumOxide dispersion strengthenedNi alloysY2Hf2O7
주제분류원자력공학

초록

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

Abstract

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

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