Interpreting radiation-induced segregation and enhanced radiation tolerance of single-phase concentrated solid-solution alloys from first principles

Most recently, a host of irradiation experiments conducted on single-phase concentrated solid-solution alloys has been lacking interpretations from first principles. Here, the formation energetics and migration kinetics of interstitial defects in pure Ni and two Ni-based alloys (NiCo and NiFe) have been investigated by first principles calculations, based on which we are able to provide significant insights into two key aspects of experimental observations concerning the radiation-induced segregation and the enhanced radiation tolerance.