Role of antisite disorder on preamorphization swelling in titanate pyrochlores.
Phys Rev Lett
; 108(19): 195504, 2012 May 11.
Article
en En
| MEDLINE
| ID: mdl-23003057
ABSTRACT
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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Banco de datos:
MEDLINE
Idioma:
En
Revista:
Phys Rev Lett
Año:
2012
Tipo del documento:
Article
País de afiliación:
Estados Unidos