Topological study of crack growth on iron crystal

The aim of this work consists in theoretical calculations of the charge distribution in the crack of an Fe semi-infinite crystal by using the quantum topological MO-LCAO method in order to formulate general ideas on corrosion mechanisms during the Stress Corrosion Cracking. The model suggested describes the cracking by a successive removal of atoms in the direction of a slot formation. It appears that atomic charges are substantially changed in the course of slot formation which can cause the increase of the reactivity of corrosion particles as the crack is formed.