Simulation of atomic structure in the neighbourhood of nanovoids in bcc Fe

Generally displacement fields in the vicinity of voids were determined by the equations of theory of elasticity. Such a description has its disadvantages as it doesn’t take into account the discrete atomic structure of materials and it should be expected that atom displacements in the vicinity of nanovoids should significantly differ from the predictions of mentioned theory. In our recent works a new variant of Molecular Static method was developed. In particular in this model an iterative procedure is used in which the atomic structure in the vicinity of defect and constant, determining the displacement of atoms embedded into an elastic continuum, are obtained in a self-consistent manner. In this work we use our model for investigation of the atomic structure in the vicinity of nanovoids of different sizes. Results show that the displacements are significantly different for variant crystallographic directions and these differences are particularly large in bcc metals.