MOLECULAR DYNAMICS SIMULATIONS TO EVALUATE THE EFFECT OF APPLIED STRAIN ON INTERSTITIAL CLUSTER FORMATION AND ORIENTATION UNDER COLLISION CASCADE DAMAGE

摘要

We conducted molecular dynamics (MD) simulations to analyze the strain influence on defect formation and orientation. Collision cascade damage was initiated under uniaxial applied strain with a PKA energy of 10 keV. The number of residual defects increased with applied strain because of the enhanced formation of larger defect cluster. We also applied uniaxial strain to the simulation cell which included an interstitial cluster and detected the change in its direction. The probability of a change in the defect cluster direction was significantly higher under strain. Results further showed that the probability of the change in direction is higher with smaller defect clusters, and that it is extremely low with clusters larger than a certain size.