Mixed lattice disorder in ionic materials

• Published in: Solid state ionics Vol. 7; no. 2; pp. 141 - 150
• Main Authors: Colbourn, E.A., Kendrick, J., Mackrodt, W.C.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.1982
• ISSN: 0167-2738; 1872-7689
• DOI: 10.1016/0167-2738(82)90007-8

This paper reports fundamental defect energies in CsF, β-CsCl, CaBr 2, CaI 2, Ga 2O 3, Ti 2O 3, Rh 2O 3 and V 2O 3 obtained by simple extrapolation procedures, and in CaCl 2 by direct atomistic simulation. It is suggested that CsF, β-CsCl and CaBr 2 will exhibit mixed lattice disorder, and that in Ti 2O 3, Rh 2O 3 and V 2O 3 Schottky and anion Frenkel energies differ by less than 1 eV. The implications of mixed disorder for the interpretation of Arrhenius energies of diffusion are examined. For CsF and β-CsCl these are shown to be of the usual type, whereas the temperature dependence of the diffusion coefficients in CaBr 2 is predicted to be more complicated.