Paper Title:
Analysis of Oxygen Vacancy Trapping at [001] Symmetric Tilt Grain Boundaries in Barium Titanate by Atomistic Simulations
  Abstract

The role of grain boundaries (GBs) in the diffusion of oxygen vacancies (VO••s) in barium titanate (BaTiO3) and its mechanism were investigated using atomistic simulation techniques. It was found that GBs trapped VO••s at specific sites in the course of the diffusion, and the excess energy reflecting structural distortion of the GB was closely related to the availability of the trapping. GBs therefore act as a resistance of the diffusion of VO••s, suggesting that electrical degradation of multilayer ceramic capacitors (MLCCs), which is derived from vacancy diffusion, enables to be additionally improved by controlling GB structures in BaTiO3-based dielectrics.

  Info
Periodical
Edited by
Shinobu Fujihara and Tadashi Takenaka
Pages
39-42
DOI
10.4028/www.scientific.net/KEM.445.39
Citation
T. Oyama, N. Wada, H. Takagi, "Analysis of Oxygen Vacancy Trapping at [001] Symmetric Tilt Grain Boundaries in Barium Titanate by Atomistic Simulations", Key Engineering Materials, Vol. 445, pp. 39-42, 2010
Online since
July 2010
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