The theoretical investigations of the core structure and the Peierls stress of the ½〈1 1 1〉{1 1 0} edge dislocation in Mo

By using the modified Peierls–Nabarro (P–N) model in which the lattice discrete effect is taken into account, the core structure and the Peierls stress of the ½〈1 1 1〉{1 1 0} edge dislocation in molybdenum (Mo) have been investigated in the anisotropic elasticity approximation. The coefficient of the lattice discrete correction and the energy coefficient are all calculated in the anisotropic elasticity approximation. By considering the lattice discrete effect, the core width obtained from the modified P–N model is much wider than the results obtained from the P–N model. Because the Peierls stress of the ½〈1 1 1〉{1 1 0} edge dislocation in Mo moving with the rigid mechanism is smaller than that with the kink mechanism, therefore, through investigating the Peierls stress of the edge dislocation we obtained with the atomistic simulations, it can be indicated that when the external stress is loaded on the ½〈1 1 1〉{1 1 0} edge dislocation in Mo, the dislocation may move with the rigid mechanism rather than the kink mechanism or other mechanisms.