Journal of Nuclear Science, Engineering and Technology (JONSAT)
In cooperation with the Iranian Nuclear Society

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

Document Type : Research Paper

Authors

S.M. Zamzamian 1
S.M.H. Feghhi 1
M. Samadfam 2

1 Department of Radiation Application, Faculty of Nuclear Engineering, Shahid Beheshti University, P.O.BOX: 1983969411 Tehran, Iran

2 Department of Nuclear Engineering, Faculty of Energy Engineering, Sharif University of Technology, P.O.BOX: 1458889694 Tehran, Iran

https://doi.org/10.24200/nst.2021.972.1658
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 <111> defects remained stable at temperatures above room temperature.

Keywords

Molecular dynamics simulation
Object kinetic Monte Carlo simulation
Alpha-iron
Interstitial
Vacancy
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