Simulation of Atomic Structure Near Nanovoids in BCC Iron
Abstract
Generally, displacement fields near voids are determined by the equations of elasticity theory. Such a description has its disadvantages as it does not take into account the discrete atomic structure of materials. In this work, we use a new variant of Molecular Static method for investigation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the displacement of atoms embedded into an elastic continuum are obtained in a self-consistent manner. Results show that the displacements are significantly different for varies crystallographic directions.
Keywords: voids; iron; simulation; atomic structure; vacancies
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