Role of antisite disorder on preamorphization swelling in titanate pyrochlores

• Published in: Physical review letters Vol. 108; no. 19; p. 195504
• Main Authors: Li, Y H, Uberuaga, B P, Jiang, C, Choudhury, S, Valdez, J A, Patel, M K, Won, J, Wang, Y-Q, Tang, M, Safarik, D J, Byler, D D, McClellan, K J, Usov, I O, Hartmann, T, Baldinozzi, G, Sickafus, K E
• Format: Journal Article
• Language: English
• Published: United States American Physical Society 11-05-2012
• Subjects: Condensed Matter; Materials Science; Physics
• ISSN: 0031-9007; 1079-7114
• DOI: 10.1103/physrevlett.108.195504

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.