Cation vacancy energetics in the gadolinium titanate/zirconate system

Citation
Re. Williford et Wj. Weber, Cation vacancy energetics in the gadolinium titanate/zirconate system, J AM CERAM, 82(11), 1999, pp. 3266-3268
Citations number
16
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science","Material Science & Engineering
Journal title
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
ISSN journal
00027820 → ACNP
Volume
82
Issue
11
Year of publication
1999
Pages
3266 - 3268
Database
ISI
SICI code
0002-7820(199911)82:11<3266:CVEITG>2.0.ZU;2-9
Abstract
Atomistic simulations of coupled anion/cation disorder in the pyrochlore st ructure of Gd-2(ZrxTi1-x)(2)O-7 show that homoatomic cation vacancy migrati on energies range from 3.8 to 7.9 eV, and increase with the addition of ani on defects. For ordered materials, the energies for heteroatomic Ti or Zr v acancy migrations to Gd sites are 1.4 and 1.9 eV, respectively, but the add ition of neighboring oxygen defects generally reduces these energies to les s than 1 eV. The heteroatomic migration of Gd vacancies to Ti or Zr sites r emains rather large (>2.7 eV) even with the presence of oxygen defects.