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Article Dans Une Revue Physical Review Letters Année : 2012

Role of Antisite Disorder on Preamorphization Swelling in Titanate Pyrochlores

Résumé

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 A^3. 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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Dates et versions

hal-00726053 , version 1 (28-08-2012)

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Y. H. Li, Blas Uberuaga, C. Jiang, S. Choudhury, James Valdez, et al.. Role of Antisite Disorder on Preamorphization Swelling in Titanate Pyrochlores. Physical Review Letters, 2012, 108 (19), pp.195504. ⟨10.1103/PhysRevLett.108.195504⟩. ⟨hal-00726053⟩
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