Preliminary results are presented on the calculations of defect parameters beyond the dilute limit. The method employs lattice-energy minimisation with defect supercell. Defect parameters for UO2 are calculated as a function of concentration.
R. A. Jackson, J. E. Huntingdon and R. G. J. Ball, J. Mater. Chem., 1991, 1, 1079 DOI: 10.1039/JM9910101079
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