Cross-stabilization of Frenkel defects in magnesium oxide crystals

Reality of cross-stabilization of Frenkel defects in proton irradiated MgO crystals was investigated. The mechanism of this phenomenon consists in disposition of an interstitial anion in a cation vacancy either as a result of random hitting the vacant node or at the expense of substituting collision with a normal cationic node. Energy advisability of the mechanism of cross-stabilization is stated by means of computerized simulation. A variation method of computerized simulation was applied. Energies of anion and cation defect formation by Frenkel, energy of defect formation by Schottky, energy of divacancy formation were calculated to determine adequacy of the adopted model for MgO. The calculations were carried out in approximation of a rigid lattice and with account of ion relaxation. The results of calculation of point defect clusters ensuring disordering of MgO crystal by the principle of ion substitution are presented