Expressions are obtained for the energ-of alkali halide crystals with two kinds of simple complexes of point defects -divalent impurity with vacancy and bivacancy -using the lattice static method. The heat of solution of Mg2+, Ca2+, Sr2+, and Ba2+ in NaCl, KCl, and KBr is calculated. Numerical calculations show that in some cases the nearest-neighbour complex is less stable than the next-nearest-neighbour complex. The formation energy of a bivacancy is calculated in the same crystals. The results are consistent with those obtained experimentally. It is shown that in the latter case the configuration of the nearest-neighbour complex is the most stable one.
An expression for the energy of vacancy formation in ionic crystals with regard to the lattice relaxation is obtained in the model of Kellermann's rigid ions. For the purpose of finding the electrostatic energy the Ewald method is used. The expansion in terms of the normal coordinates allows to express the displacements and relaxation energy in terms of dynamic characteristics of the crystal.
An expression for the vacancy formation energy in metals is obtained taking into account the associated lattice distortions. For the purpose of finding the electrostatic energy Ewald's method was generalized specially for a lattice with a vacancy. Equations are found for the calculation of the displacements around the vacancy.HonyqeHo BbipameHHe AJIH a~e p r m i 0 6 p a 3 0 s a~~n BaKaHcm B MeTame c yqeTobi BOBHMK~IOIIIHX acKameHui pemeTm. j J n~ Haxomaemirr a n e~~p o c~a~w i e c~o z t a~e p -~H M MeTon, 3 s a n b~a 0 6 0 6~1 e~ AJIH cnysaH pemeTm c BaKaHcHeii. HonyseHbI ypaB-HeHHH &Ill3 HaXOmAeHHR CTaTE19eCKMX CMeUIeHMfi B O K P Y r BaKaHCKMH.
An expression for the energy of an alkali halide crystal with a charged point defect is obtained using the Ewald method. The lattice relaxation is taken into account by the lattice static method.
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