Trapping of oxygen vacancy at grain boundary and its correlation with local atomic configuration and resultant excess energy in barium titanate: A systematic computational analysis

2010 ◽  
Vol 82 (13) ◽  
Author(s):  
Takashi Oyama ◽  
Nobuyuki Wada ◽  
Hiroshi Takagi ◽  
Masato Yoshiya
Keyword(s):  
Barium Titanate ◽  
Oxygen Vacancy ◽  
Grain Boundary ◽  
Computational Analysis ◽  
Excess Energy ◽  
Atomic Configuration ◽  
Local Atomic Configuration

scholarly journals Effects on Microstructure and Ionic Conductivity of the Co-Doping with Strontium and Samarium of Ceria with Constant Oxygen Vacancy Concentration

Solids ◽  
2021 ◽  
Vol 2 (4) ◽  
pp. 341-370
Author(s):  
Toby Sherwood ◽  
Richard T. Baker
Keyword(s):  
Oxygen Vacancy ◽  
Grain Boundary ◽  
Vacancy Concentration ◽  
Synthesis Method ◽  
Ionic Conductivities ◽  
Solubility Limit ◽  
Material Structure ◽  
Oxygen Vacancy Concentration ◽  
Co Doping ◽  
Phase Pure

Partially substituted cerias are attractive materials for use as electrolytes in intermediate-temperature solid oxide fuel cells (SOFCs). Ceria doped with Sm or Gd has been found to have high ionic conductivities. However, there is interest in whether doping with multiple elements could lead to materials with higher ionic conductivities. The present study looks at the effects of co-doping Sr and Sm in ceria. A compositional series, Ce0.8+xSm0.2−2xSrxO2−δ (with x = 0–0.08), designed to have a constant oxygen vacancy concentration, was successfully prepared using the citrate–nitrate complexation method. A solubility limit of ~5 cation% Sr was found to impact material structure and conductivity. For phase-pure materials, with increasing Sr content, sinterability increased slightly and intrinsic conductivity decreased roughly linearly. The grain boundaries of phase-pure materials showed only a very small blocking effect, linked to the high-purity synthesis method employed, while at high %Sr, they became more blocking due to the presence of a SrCeO3 impurity. Grain capacitances were found to be 50–60 pF and grain boundary capacitances, 5–50 nF. The variation in the bulk capacitance with Sr content was small, and the variation in grain boundary capacitance could be explained by the variation in grain size. Slight deviations at high %Sr were attributed to the SrCeO3 impurity. In summary, in the absence of deleterious effects due to poor microstructure or impurities, such as Si, there is no improvement in conductivity on co-doping with Sr and Sm.

scholarly journals Microstructure and Electrical Properties of Low-Voltage Barium Titanate Doped Zinc Oxide Varistor Ceramics

2019 ◽  
Vol 8 (4) ◽  
pp. 2713-2718
Keyword(s):  
Zinc Oxide ◽  
Electrical Properties ◽  
Barium Titanate ◽  
Grain Boundary ◽  
Barrier Height ◽  
Current Density ◽  
Low Voltage ◽  
X Ray ◽  
Highly Nonlinear ◽  
Zno Varistors

In the present, varistor ceramics through the combination of zinc oxide (ZnO) with a perovskite material have become widespread because of their unique properties for a wide range of applications in electronic protection devices. Low-voltage zinc oxide (ZnO) varistors with fast response and highly nonlinear electrical properties for overvoltage protection in an integrated circuit are increasingly significant in the application of low-voltage electronics. The present study highlights the interaction between barium titanate (BaTiO3 ) and ZnO varistors through the employment of solid-state reaction method in the production of low-voltage varistors. The effects of BaTiO3 on the microstructure of ZnO varistors were analyzed through scanning electron microscopy (SEM), energy dispersive X-ray analysis spectroscopy (EDS) and X-ray diffraction (XRD). The EDS analysis and XRD measurements suggest the presence of ZnO and BaTiO3 phases. The electrical properties of BaTiO3 -doped ZnO varistors were examined based on the current density-electric field (J-E) characteristics measurement. The varistor properties showed the nonlinear coefficient (α) from 1.8 to 4.8 with the barrier height (φB) ranged from 0.70 to 0.88 eV. The used of BaTiO3 additive in ZnO varistors produced varistor voltages of 4.7 to 14.1 V/mm with the voltage per grain boundary (Vgb) was measured in the ranges 0.03 to 0.05 V. The lowest leakage current density was 348 µA/cm2 , obtained at the samples containing 12 wt.% BaTiO3 with high barrier height. The reduction in barrier height with increasing BaTiO3 content was associated with the excessive amount of BaTiO3 phase, hence cause the deterioration of active grain boundary due to the variation of oxygen (O) vacancies in the grain boundary.

scholarly journals Influence of local atomic configuration in AlGdN phosphor thin films on deep ultra-violet luminescence intensity

2011 ◽  
Vol 110 (9) ◽  
pp. 093108 ◽  
Author(s):  
Shinya Kitayama ◽  
Hiroaki Yoshitomi ◽  
Shinya Iwahashi ◽  
Junya Nakamura ◽  
Takashi Kita ◽  
...  
Keyword(s):  
Thin Films ◽  
Luminescence Intensity ◽  
Ultra Violet ◽  
Atomic Configuration ◽  
Violet Luminescence ◽  
Local Atomic Configuration

scholarly journals Oxygen vacancy formation in the SrTiO3 Σ5 [001] twist grain boundary from first-principles

2018 ◽  
Vol 101 (7) ◽  
pp. 3118-3129 ◽  
Author(s):  
Maziar Behtash ◽  
Yaqin Wang ◽  
Jian Luo ◽  
Kesong Yang
Keyword(s):  
Oxygen Vacancy ◽  
Grain Boundary ◽  
First Principles ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation

Excess energy of grain-boundary trijunctions: an atomistic simulation study

1999 ◽  
Vol 47 (9) ◽  
pp. 2821-2829 ◽  
Author(s):  
S.G. Srinivasan ◽  
J.W. Cahn ◽  
H. Jónsson ◽  
G. Kalonji
Keyword(s):  
Grain Boundary ◽  
Simulation Study ◽  
Atomistic Simulation ◽  
Excess Energy

Diffusion and solubility of holmium ions in barium titanate ceramics

2004 ◽  
Vol 19 (12) ◽  
pp. 3512-3520 ◽  
Author(s):  
Junichi Itoh ◽  
Hajime Haneda ◽  
Shunichi Hishita ◽  
Isao Sakaguchi ◽  
Naoki Ohashi ◽  
...  
Keyword(s):  
Barium Titanate ◽  
Grain Boundary ◽  
Diffusion Coefficients ◽  
Boundary Diffusion ◽  
Diffusion Mechanism ◽  
Annealed Sample ◽  
Lattice Diffusion ◽  
Grain Boundary Diffusion ◽  
A Site ◽  
Titanate Ceramics

Ho ion solubility and diffusivity were evaluated in barium titanate ceramics in which Ho ions were implanted with an accelerating voltage of 500 keV. The depth profile of the ions was composed of three regions in the post-annealed sample: the first was the precipitation region, the second was a region created by lattice diffusion of Ho ions, and the third was a region created by grain-boundary diffusion. The Ho lattice diffusion characteristics were similar to those of Ni ion diffusion in barium titanate ceramics, and we concluded that the diffusion mechanism was the same as that responsible for Ni ions. The Ho ions diffused through the B-site (Ti-site) and were then exchanged with A-site ions. This mechanism suggests that a small number of Ho ions dissolved in the B-site. Preferential grain-boundary diffusion was also observed. The grain-boundary diffusion coefficients were four to five orders of magnitude larger than the volume diffusion coefficients. The solubility of Ho ions was estimated to be a few thousand parts per million in barium titanate ceramics.

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