Investigation of the effects of point defects on the tensile strength of BCC-Fe using molecular dynamics

Molecular Dynamics Simulations of Displacement Cascades in BCC-Fe: Effects of Dislocation, Dislocation Loop and Grain Boundary

“…The simulation system contains around 3.3 million atoms, as shown in Table 1, and periodic boundary conditions are applied in all three directions. The interatomic potentials calculated using the embedded atom method (EAM) developed by Mendelev et al [21] were applied to describe the inter-atomic Fe interactions, and were successfully applied to simulate irradiation damage in BCC Fe [22][23][24]. Before the displacement cascade simulation, the accurate models of edge dislocation, screw dislocation, the dislocation loop and the grain boundary should be introduced, respectively.…”

Molecular dynamics study of corrosion behavior of iron with vacancies exposed to lead‐bismuth eutectic

“…[17] Compared with experiments, the computer simulation method is easier to observe microscopic phenomena. [18][19][20][21] Up to now, the simulation method is used to study the corrosion mechanism of the liquid LBE on the iron substrates. Zhang et al [22] used first-principles calculations to study the interactions between LBE atoms (Pb, Bi) and irradiation-induced defects X (X is helium, vacancy or divacancy) in α-Fe.…”