Cascade Collision near the Grain Boundary of Fe-Cr Alloy by MD Simulation

Using molecular dynamics method to study the cascade collision for the case of PKA(Primary Knock-on Atom) atoms at different distance from the grain boundary(GB) of iron chromium alloy. It is found that the PKA atoms at the GB will produce a large size cluster (size from 11 to 409 ) consisting of interstitial and vacancies, and many small clusters (number from 5 to 50). The size and number of the cluster depend heavily on PKA energy, while depend weakly on temperature. The PKA atom at distance of 1nm from the GB, sometimes produces large size defect clusters both inside and outside the GB region. When the PKA atom is at 1nm, 2nm and even 3nm, 4nm from the GB, the GB will effectively absorb the interstitial atoms. It is found that the atomic ratio of Cr-interstitial to total interstitial produced at the GB region is much less than one at outside of GB region.