Configurational lnteraction and Distribution of Defect Pairs In Ionic Solids

Department of Chemistry, Indian Institute of Technology, Kanpur-16 Received 4 September 1972 The distribution of V\(^._X\)-V'M and I\(^._M\) -V'M pairs in CsCl and CsCI-Sr2+ systems have been worked out using the association energies obtained from ionic lattice calculations for the first few bound states. Similar curves have also been drawn for KCl and KCI-Sr2+ systems with the recently reported values of association energies. The order of predominance of SrCs- V'Cs and Sr\(^._K\) --V'K pairs is C3v (111) \( >\) C4v (200) \( >\) Cs (210) \( >\) C2v (110) \( >\) C4v(110) and C4v (200) > Cs (310) \( >\) C2v(220) > C2v (110) > Cs (211) respectively. In the case of V'Cs--V\(^._{Cl}\) and V'K--V.Cl pairs we found the following order, C3v(\(^{111}\over{222}\)) > Cs (\(^{311}\over{222}\)) > CS (\(^{331}\over{222}\)) and C4v (100) > Cs (210) > C4v (300)+Cs (211) > C3v (111) respectively