1. Role of Antisite Disorder on Preamorphization Swelling in Titanate Pyrochlores
- Author
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Chao Jiang, Maulik K. Patel, Thomas Hartmann, D. J. Safarik, James A. Valdez, Blas P. Uberuaga, Gianguido Baldinozzi, Somnath Choudhury, Ken McClellan, Kurt E. Sickafus, Jonghan Won, Ming Tang, Yongqiang Wang, Darrin D. Byler, Igor O. Usov, Yinwan Li, Los Alamos National Laboratory (LANL), Harry Reid Center for Environmental Studies, University of Nevada [Reno], Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), Institut de Chimie du CNRS (INC)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS), Laboratoire d'Analyse Microstructurale des Matériaux (LA2M), Service des Recherches Métallurgiques Appliquées (SRMA), Département des Matériaux pour le Nucléaire (DMN), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Département des Matériaux pour le Nucléaire (DMN), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, and C'nano IDF (Solnac project.)
- Subjects
010302 applied physics ,Diffraction ,Materials science ,Complex oxide ,General Physics and Astronomy ,02 engineering and technology ,021001 nanoscience & nanotechnology ,01 natural sciences ,Titanate ,Ion ,Condensed Matter::Materials Science ,Crystallography ,Lattice (order) ,Metastability ,0103 physical sciences ,[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] ,medicine ,Irradiation ,Physics::Chemical Physics ,Swelling ,medicine.symptom ,0210 nano-technology - Abstract
Ion irradiation experiments and atomistic simulations were used to demonstrate that irradiation-induced lattice swelling in a complex oxide, ${\mathrm{Lu}}_{2}{\mathrm{Ti}}_{2}{\mathrm{O}}_{7}$, 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 $12\text{ }\text{ }{\AA{}}^{3}$. 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.
- Published
- 2012
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