COMPUTER-SIMULATION OF VACANCY LOOPS AND STACKING-FAULTS IN ZIRCONIUM

Stacking fault (SF) in the basal and prism planes, formed in "collapsing" the vacancy platelets have been investigated by computer simulation using the long-range pair potential for the hcp zirconium. Small vacancy clusters (VC) of various configurations and large vacancy loops (VL) in the {1010BAR} and {0001} planes were simulated. In comparison with the other types of the vacancy clusters platelets in {1010BAR} and {0001} planes were found to be the most energy favorable configurations. The results of simulating large edge VL in the basal and prism planes were compared with the continuum theory. This permitted the dislocation core radii and the factors of the elastic energy of dislocations in the vacancy loops {0001} 1/2[0001] and {1010BAR} 1/2[1010BAR] to be determined. Simulating the unfaulting process prism loops {1010BAR} 1/3[1120BAR] and basal loops (0001) 1/2[0001] were obtained.