Eur. Phys. J. Plus (2022) 137: 391
https://doi.org/10.1140/epjp/s13360-022-02608-8

Regular Article

Atomistic simulation of the effect of radiation-induced point defects on uniaxial tension behavior of single-crystal α-Fe containing low carbon in solution

¹ Department of Energy Engineering, Sharif University of Technology, Tehran, Iran
² Department of Radiation Application, Shahid Beheshti University G.C, Tehran, Iran

^a mehrdad.zamzamian@gmail.com

Received: 4 August 2021
Accepted: 15 March 2022
Published online: 25 March 2022

Abstract

Molecular dynamics simulations are employed to investigate the effects of Frenkel pairs resulted from displacement cascade in single-crystal α-Fe containing ~ 0.09 at.% C on the uniaxial tension behavior in α-Fe with and without the presence of a $\frac{1}{2}\langle 111\rangle \left\{0\overline{1}1\right\}$ edge dislocation. These point defects did not considerably change the elastic modulus. The drop in the ultimate tensile strength of perfect α-Fe is not very considerable, and it decreased by 2% in the case of the presence of the edge dislocation in α-Fe. The simulations showed there is a sudden phase transformation from BCC crystal structure to FCC and HCP with the beginning of the plastic deformation that the first one is predominant in the tensile loading of perfect single-crystal α-Fe, and the latter one is predominant in the α-Fe containing dislocation. Finally, our results showed that the nucleation of $\frac{1}{2}\langle 111\rangle$ dislocation is the predominant type in all loading processes.