The modeling of high-rate tension of crystalline iron by the method of molecular dynamics

The method of molecular dynamics is used to investigate, on the atomistic level, the microscopic mechanisms of elastoplastic deformation and of the loss of continuity in crystalline iron under high-rate extension. Cases of uniaxial and uniform extension are considered. The model of realistic embedded-atom many-particle potential is used to describe the interatomic interaction in iron. Analysis is made of successive structural changes occurring in the system prior to the loss of continuity. The dependence of stresses in structural transitions on various parameters of the model (such as the rate of extension, temperature of the system, and size of the computational cell) is investigated. The calculation results are compared with the available experimental data on the spallation strength of iron.