First-principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia

2010 ◽  
Vol 82 (14) ◽  
Author(s):  
P. Dalach ◽  
D. E. Ellis ◽  
A. van de Walle
Keyword(s):  
Thermodynamic Modeling ◽  
First Principles ◽  
Yttria Stabilized Zirconia ◽  
Atomic Ordering ◽  
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.

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