Characterization of Radiation Effects and <i>Ab Initio</i> Modeling of Defects in a High Entropy Alloy for Nuclear Power Application

A novel Co-free NiFeMnCr HEA was synthesized for both ion and neutron irradiation studies. 3 and 5.8MeV heavy ion irradiations were conducted at room temperature and 400 – 700 °C from 0.03 to 10dpa. Post-irradiation examination included x-ray diffraction, nanoindentation hardness and transmission electron microscopy. The HEA exhibited quantitatively superior radiation resistance than conventional alloys, including suppressed void swelling and solute segregation.Neutron irradiation was conducted at 60 °C from 0.1 to 1dpa. Microhardness, electrical resistivity and positron annihilation spectroscopy measurements were performed at room temperature before and after isochronal annealing up to 700°C on the neutron-irradiated samples. The HEA retains fundamental stability after neutron irradiation. Compared with metals and conventional alloys, the HEA showed similar annealing trend of hardness and vacancy-type of defects. On the other hand, this HEA showed unique annealing trend of electrical resistivity. The large radiation induced resistivity increase (>10 μΩ∙cm) did not recover up to 700 °C, suggesting short range ordering phenomena may be critical in radiation effects of HEA.In parallel, ab initio modeling was conducted to establish a solid foundation for multiscale modeling of HEA as well as to reveal unique defect physics of HEA. Magnetic structure was computed based on coherent potential. Vacancy energetics were computed by Vienna Ab initio Simulation Package (VASP). Modeling results shows that it is reasonable to neglect magnetic interactions. The statistical distribution of vacancy formation energy is weakly dependent upon either the chemical species of the atom site associated with the vacancy, or local chemical environment. The calculated migration energy values show a large spread, varying between 0.55 to 1.68eV, although the mean value is comparable to that of conventional austenitic alloys. Finally, positron lifetime of bulk HEA, mono-vacancy and small vacancy clusters were computed by a finite element based ab initio package to facilitate the interpretation of experimental results from positron annihilation spectroscopy.