title: Role of antisite disorder on preamorphization swelling in titanate pyrochlores.
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.
authors.affiliation: Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Y H
authors.initials: YH
authors.lastname: Li
authors.forename: B P
authors.initials: BP
authors.lastname: Uberuaga
authors.forename: C
authors.initials: C
authors.lastname: Jiang
authors.forename: S
authors.initials: S
authors.lastname: Choudhury
authors.forename: J A
authors.initials: JA
authors.lastname: Valdez
authors.forename: M K
authors.initials: MK
authors.lastname: Patel
authors.forename: J
authors.initials: J
authors.lastname: Won
authors.forename: Y-Q
authors.initials: YQ
authors.lastname: Wang
authors.forename: M
authors.initials: M
authors.lastname: Tang
authors.forename: D J
authors.initials: DJ
authors.lastname: Safarik
authors.forename: D D
authors.initials: DD
authors.lastname: Byler
authors.forename: K J
authors.initials: KJ
authors.lastname: McClellan
authors.forename: I O
authors.initials: IO
authors.lastname: Usov
authors.forename: T
authors.initials: T
authors.lastname: Hartmann
authors.forename: G
authors.initials: G
authors.lastname: Baldinozzi
authors.forename: K E
authors.initials: KE
authors.lastname: Sickafus