Role of Antisite Disorder on Preamorphization Swelling in Titanate Pyrochlores

Y. H. Li, B. P. Uberuaga, C. Jiang, S. Choudhury, J. A. Valdez, M. K. Patel, J. Won, Y.-Q. Wang, M. Tang, D. J. Safarik, D. D. Byler, K. J. McClellan, I. O. Usov, T. Hartmann, G. Baldinozzi, and K. E. Sickafus

Phys. Rev. Lett. 108, 195504 – Published 8 May 2012

Abstract

Ion irradiation experiments and atomistic simulations were used to demonstrate that irradiation-induced lattice swelling in a complex oxide, ${Lu}_{2} {Ti}_{2} O_{7}$ , 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 $12 Å^{3}$ . 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.

Received 12 April 2011

DOI:https://doi.org/10.1103/PhysRevLett.108.195504

Authors & Affiliations

Y. H. Li^1,2, B. P. Uberuaga¹, C. Jiang^1,3, S. Choudhury¹, J. A. Valdez¹, M. K. Patel¹, J. Won¹, Y.-Q. Wang¹, M. Tang¹, D. J. Safarik¹, D. D. Byler¹, K. J. McClellan¹, I. O. Usov¹, T. Hartmann⁴, G. Baldinozzi⁵, and K. E. Sickafus^1,6,*

¹Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
²School of Nuclear Science and Technology, Lanzhou University, Lanzhou, 7340000, China
³Department of Materials Science and Engineering, University of Wisconsin, Madison, Wisconsin 53705, USA
⁴Harry Reid Center for Environmental Studies, University of Nevada—Las Vegas, Las Vegas, Nevada 89154-4009, USA
⁵Structures, Propriétés et Modélisation des Solides, CNRS UMR 8580, Ecole Centrale Paris, 92295 Châtenay-Malabry, France
⁶Department of Materials Science and Engineering, The University of Tennessee, Knoxville, Tennessee 37996, USA

^*kurt@utk.edu

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Vol. 108, Iss. 19 — 11 May 2012

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