Atomic-scale investigation of the irradiation-resistant effect of symmetric tilt grain boundaries of Fe-Ni-Cr alloy

Abstract: In this paper, the Fe-20Ni-25Cr alloy that is used for fuel cladding or pressure vessels with various grain boundaries (GBs) was investigated by employing molecular dynamics simulations. The bi-crystals comprised of {\Sigma}3(111), {\Sigma}3(112), {\Sigma}9(114), {\Sigma}11(113), {\Sigma}19(116), and {\Sigma}17(223) types GBs were considered to systematically examine the interplay between irradiation defects, irradiation microstructure evolution under stress, and irradiation mechanical properties with irradiation intensity, coincidence site lattice parameter, tilt angle, and GB thickness. It is found that irradiated vacancies and interstitials are annihilated by competitive GB absorption and recombination. Bias absorption of interstitials is observed for most bi-crystals except {\Sigma}3(111) and {\Sigma}11(113) at 15 keV incident energy, and results in abundant residual vacancies clusters in grain interior. In addition, different GBs exhibit quite diverse irradiation defect sink ability, and the number of residual vacancies is inversely related to the GB thickness, where {\Sigma}3(111) and {\Sigma}11(113) GBs with narrow GB thickness are weak in defect absorption and the others are strong. Furthermore, uniaxial tensile simulations perpendicular to the GB reveal that all of the mechanical performance of bi-crystals deteriorates after irradiation, which originates from dislocation propagation facilitated by irradiation defect clusters. In particular, regardless of whether the irradiation is applied, the maximum tensile strain, toughness, and Youngs modulus are monotonically correlated with GB tilt angle, while the ultimate tensile strength is stable for larger GB CSL parameter. Finally, on the basis of the evolution of the irradiation defects, microstructures, and mechanical performances, we proposed guidelines of rational design of irradiation-resistant Fe-Ni-Cr alloy.