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

SM Zamzamian and SAH Feghhi and M Samadfam, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 391 (2022).

DOI: 10.1140/epjp/s13360-022-02608-8

Molecular dynamics simulations are employed to investigate the effects of Frenkel pairs resulted from displacement cascade in single-crystal alpha-Fe containing similar to 0.09 at.% C on the uniaxial tension behavior in alpha-Fe with and without the presence of a 1/2 < 111 >0 (1) over bar1 edge dislocation. These point defects did not considerably change the elastic modulus. The drop in the ultimate tensile strength of perfect alpha-Fe is not very considerable, and it decreased by 2% in the case of the presence of the edge dislocation in alpha-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 alpha-Fe, and the latter one is predominant in the alpha-Fe containing dislocation. Finally, our results showed that the nucleation of 1/2 < 111 > dislocation is the predominant type in all loading processes.

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