Effect of nonmetallic solutes on the stability of {10–12} tension twin boundary of zirconium: a first-principles study

Abstract

Effect of nonmetallic solutes on {10-12} tension twin boundary (TB) are investigated using firstprinciples calculations. Fourteen kinds of interstitial sites near the {10-12} tension TB for four nonmetallic solutes such as C, N, O, and H are considered. The results show that the C and O atoms are much easier to segregate from the {10-12} tension TB to the octahedral site 1, causing the {10-12} tension TB more stable. The N atom is much easier to segregate from the {10-12} tension TB to the octahedral site 4, causing the {10-12} tension TB more stable. The H atom is much easier to segregate from the {10-12} tension TB to these 14 interstitial positions, causing the {10-12} tension TB more stable. The effect of C, N, or O atom on the stability of {10-12} tension TB is greater than that of H atom.

Trapping Capability of Small Vacancy Clusters in the α-Zr Doped with Alloying Elements: A First-Principles Study

“…However, the understanding of the alloying elements' effect on the small defect clusters in the zirconium alloys induced by neutron irradiation is still insufficient. The stacking fault energies (SFEs) can be predicted by using first-principle calculations based on density functional theory (DFT), which may increase the understanding of responsibility for doped solutes for the deformation modes [8][9][10][11]. Therefore, first-principle calculations are capable of predicting the structure stability.…”