Molecular dynamics simulations for short-term investigation and kinetic Monte Carlo for long-term investigation of radiation damage in alpha-iron

Abstract

Using molecular dynamics simulations, short-term analysis on a time scale of several tens of picoseconds of displacement cascade in radiation-damaged materials was studied. Accordingly, this simulation obtained the equilibrium number of interstitial/vacancy defects and their positions in iron-alpha. Then, the object kinetic Monte Carlo (OKMC) simulations were performed using the obtained results to investigate the effect of annealing on the irradiated alpha-iron. The simulation results showed that in the isochronal annealing of the irradiated alpha-iron, only vacancy cluster defects were more significant than four vacancies, and defects remained stable at temperatures above room temperature.

Keywords

• molecular dynamics simulation
• object kinetic monte carlo simulation
• alpha-iron
• interstitial
• vacancy