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Cation Vacancy Energetics in the Gadolinium Titanate/Zirconate System
Author(s) -
Williford Ralph E.,
Weber William J.
Publication year - 1999
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.1999.tb02239.x
Subject(s) - vacancy defect , pyrochlore , ion , energetics , gadolinium , materials science , oxygen , lead zirconate titanate , range (aeronautics) , crystallography , titanate , chemistry , ferroelectricity , metallurgy , thermodynamics , physics , ceramic , optoelectronics , organic chemistry , dielectric , composite material , phase (matter)
Atomistic simulations of coupled anion/cation disorder in the pyrochlore structure of Gd 2 (Zr x Ti 1‐ x ) 2 O 7 show that homoatomic cation vacancy migration energies range from 3.8 to 7.9 eV, and increase with the addition of anion defects. For ordered materials, the energies for heteroatomic Ti or Zr vacancy migrations to Gd sites are 1.4 and 1.9 eV, respectively, but the addition of neighboring oxygen defects generally reduces these energies to less than 1 eV. The heteroatomic migration of Gd vacancies to Ti or Zr sites remains rather large (>2.7 eV) even with the presence of oxygen defects.