Abstract
This article describes recent progress with the calculation of the structure, energy, and other characteristics of point defects and their simple aggregates in ionic crystals and oxides. Current approaches to the construction of physical models and to their mathematical evaluation are briefly reviewed. Recent results obtained at Harwell by means of Norgett′s HADES program for ionic crystals are described, particular emphasis being given to the understanding of defect structure and other properties in lattices with the fluorite structure (alkaline-earth fluorides and UO2) which these results provide.
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References
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Lidiard, A.B. (1974). Point Defects in Oxides. In: Seltzer, M.S., Jaffee, R.I. (eds) Defects and Transport in Oxides. Battelle Institute Materials Science Colloquia. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-8723-1_5
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