scholarly journals Determination of oxygen vacancy limit in Mn substituted yttria stabilized zirconia

2018 ◽  
Vol 123 (18) ◽  
pp. 185108 ◽  
Author(s):  
Joanna Stępień ◽  
Marcin Sikora ◽  
Czesław Kapusta ◽  
Daria Pomykalska ◽  
Mirosław M. Bućko
Keyword(s):  
Oxygen Vacancy ◽  
Yttria Stabilized Zirconia ◽  
Stabilized Zirconia

scholarly journals Effect of oxygen vacancy segregation in Au or Pt/oxide hetero-interfaces on electronic structures

RSC Advances ◽  
2017 ◽  
Vol 7 (57) ◽  
pp. 36034-36037 ◽  
Author(s):  
K. Shitara ◽  
A. Kuwabara ◽  
C. A. J. Fisher ◽  
T. Ogawa ◽  
T. Asano ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Electronic Structures ◽  
Noble Metals ◽  
Yttria Stabilized Zirconia ◽  
First Principles Calculations ◽  
Stabilized Zirconia ◽  
Bader Analysis ◽  
Effect Of Oxygen

We investigated the effects of oxygen vacancy segregation on electronic structures in the vicinity of hetero-interfaces between noble metals (Au and Pt) and yttria stabilized zirconia by performing first-principles calculations and Bader analysis.

scholarly journals STUDY OF OXYGEN VACANCY DIFFUSION IN YTTRIA-DOPED CERIA AND YTTRIA-STABILIZED ZIRCONIA BY STATISTICAL MOMENT METHOD

2019 ◽  
Vol 29 (3) ◽  
Author(s):  
Le Thu Lam ◽  
Vu Van Hung ◽  
Nguyen Thanh Hai
Keyword(s):  
Oxygen Vacancy ◽  
Moment Method ◽  
Statistical Moment ◽  
Yttria Stabilized Zirconia ◽  
Doped Ceria ◽  
Migration Energy ◽  
Stabilized Zirconia ◽  
Yttria Doped Ceria ◽  
Oxygen Vacancy Diffusion ◽  
Statistical Moment Method

Oxygen vacancy diffusion in yttria-doped ceria (YDC) and yttria-stabilized zirconia(YSZ) are investigated using statistical moment method, including the anharmonicity effects of thermal lattice vibrations. The expressions of oxygen vacancy-dopant association energy and oxygen vacancy migration energy are derived in an explicit form. Calculation of the vacancy migration energy enable us to evaluate the important role of dopant cation on the oxygen vacancydiffusion. The dependences of the vacancy activation energies and diffusion coefficients in YDC and YSZ systems on dopant concentration are also discussed in detail. The calculated results are in good agreement with the other theoretical and experimental results.

Structure and Positron Characteristics of Basic Open Volume Defects in Zirconia

2008 ◽  
Vol 607 ◽  
pp. 125-127 ◽  
Author(s):  
Oksana Melikhova ◽  
Jan Kuriplach ◽  
Jakub Čížek ◽  
Ivan Procházka ◽  
Gerhard Brauer
Keyword(s):  
Binding Energy ◽  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Positron Lifetime ◽  
Theoretical Study ◽  
Yttria Stabilized Zirconia ◽  
Pseudopotential Method ◽  
Stabilized Zirconia ◽  
Self Consistent

In this contribution we report on the theoretical study of basic vacancy-like defects in cubic zirconia and yttria stabilized zirconia. In particular, we concentrate on oxygen vacancy, zirconium vacancy and oxygen vacancy – yttrium complex. Relaxed atomic configurations of studied defects are obtained by means of an ab initio pseudopotential method within the supercell approach. Positron characteristics, like positron lifetime and binding energy to defects, are calculated using self-consistent electron densities and potentials taken from ab initio calculations.

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