Point defect dynamics in bcc metals

Publication Type
Journal Article
Year of Publication
Rottler, Jörg
Srolovitz, David J.
Car, Roberto
Name of Publication
Physical Review B

We present an analysis of the time evolution of self-interstitial atom and vacancy (point defect) populations in pure bcc metals under constant irradiation flux conditions. Mean-field rate equations are developed in parallel to a kinetic Monte Carlo {(kMC)} model. When only considering the elementary processes of defect production, defect migration, recombination and absorption at sinks, the {kMC} model and rate equations are shown to be equivalent and the time evolution of the point defect populations is analyzed using simple scaling arguments. We show that the typically large mismatch of the rates of interstitial and vacancy migration in bcc metals can lead to a vacancy population that grows as the square root of time. The vacancy cluster size distribution under both irreversible and reversible attachment can be described by a simple exponential function. We also consider the effect of highly mobile interstitial clusters and apply the model with parameters appropriate for vanadium and α-iron.