Point-defect and threshold displacement energies in Ni3Al I. Point-defect properties

摘要: Abstract The energy and volume change associated with the creation of point defects in Ni3Al have been calculated by computer simulation using a modified version many-body potentials Vitek, Ackland Cserti. adjusted to provide better description interaction between atoms at separations inside normal nearest-neighbour spacing. This region is important for interstitial properties displacement events radiation damage. pure metals Al Ni are good agreement known values. For Ni3Al, very close those found Caro, Victoria Averback embedded-atom Foiles Daw, most stable interstitial, particular, Ni-Ni⟨100⟩ dumbbell centred on site {100} planes which contain only atoms. antisite defects, however, model used here gives different results....