The use of atomic level stress to characterize the structure of irradiated iron

The behaviour of irradiated material near a primary knock on atom immediately after impact is of great importance for designing reactor materials. Currently, molecular dynamics simulations with classical force fields provide the foundation for understanding the resulting cascade. However, modern density functional calculations can now treat large enough numbers of atoms that they can provide additional details of the magnetic and electronic nature of irradiated samples. In this paper we calculate from first principles the atomic level stresses for an instantaneous configuration following the initiation of a low energy cascade in iron.