| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1680508 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms | 2015 | 5 Pages |
Oxide dispersion strengthened (ODS) ferritic steels are perceived as the most promising structural materials for advanced fission- and future fusion-reactor applications owing to their excellent irradiation resistance and high-temperature mechanical properties. To understand the role of interfaces under irradiation, the first-principles calculations have been performed to investigate geometric, energetic and electronic properties of the {1 0 0}<1 0 0>Fe//{1 0 0}<1 0 0>Y2O3 interface as well as their interaction with radiation point defects. For O monovacancy in the Y2O3 layer, its formation energy slightly increases when it approaches to interface. For Fe monovacancy, the vacancy formation energy decreases when the vacancy is close to the interface. For Fe–Fe divacancies, the formation energy of the first nearest neighbor (1NN) and 2NN Fe–Fe divacancies at the interface are −9.48 eV and −10.49 eV, while their binding energies are −2.46 eV and −1.45 eV, respectively. These results suggest that the α-Fe/Y2O3 interface tends to attract vacancies in Fe matrix, yet prevents to form voids at the interface, which enhances radiation resistance of ODS steels.
