Experimental and simulation study demonstrates that cation antisite defects drive initial lattice swelling in Lu2Ti2O7, indicating that metastable Frenkel defects decay into antisite disorder.
Ion irradiation experiments and atomistic simulations were used to demonstrate that irradiation-induced lattice swelling in a complex oxide, Lu2Ti2O7, is due initially to the formation of cation antisite defects. X-ray diffraction revealed that cation antisite formation correlates directly with lattice swelling and indicates that the volume per antisite pair is approximately 12 Å3. First principles calculations revealed that lattice swelling is best explained by cation antisite defects. Temperature accelerated dynamics simulations indicate that cation Frenkel defects are metastable and decay to form antisite defects.
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Li et al. (2012) studied this question.
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