Effects of the evolution of electronic properties on twin-boundary segregation energies of zirconium from first-principles calculations

Abstract

The twin-boundary segregation energies (ETBS) of {10–12} <10-1-1> tension twins and {10–11} <10–12> compression twins for Zr-X (X=Sn, Fe, Cr, Nb) binary alloys are computed using first-principles calculations. Additionally, the effects of atomic radius and electronic properties (charge distribution and total density of state (TDOS)) on ETBS are analyzed. Calculation results show that effect of atomic radius on ETBS is consistent with that of charge distribution. However, this effect is not shown by the TDOS. The order in terms of ETBS for both {10–12} and {10–11} twin-boundary plane is Fe<Cr<Nb<Sn. The sequence of strengthening effect caused by twin-boundary segregation is as follows: Sn<Nb<Cr<Fe. This work provides a basis for future investigations of tailoring twins through solute atoms to develop new high-performance Zr alloys.