首页|Analysis of Oxygen Vacancy Trapping at [001] Symmetric Tilt Grain Boundaries in Barium Titanate by Atomistic Simulations
Analysis of Oxygen Vacancy Trapping at [001] Symmetric Tilt Grain Boundaries in Barium Titanate by Atomistic Simulations
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NETL
NSTL
Trans Tech Publications Ltd
The role of grain boundaries (GBs) in the diffusion of oxygen vacancies (V_O~‥s) in barium titanate (BaTiO_3) and its mechanism were investigated using atomistic simulation techniques. It was found that GBs trapped V_O~‥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 V_O~‥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 BaTiO_3-based dielectrics.
NETL
NSTL
Trans Tech Publications Ltd
