Molecular dynamics simulations of yttrium-stabilized zirconia

1995 ◽  
Vol 7 (7) ◽  
pp. 1255-1271 ◽  
Author(s):  
Xiaoyun Li ◽  
B Hafskjold
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Stabilized Zirconia ◽  
Dynamics Simulations

Conductivity Measurement of Genetically Annealed Zirconia From Molecular Dynamics Simulations

2012 ◽  
Author(s):  
Steven P. Miller ◽  
Amy S. Fleischer
Keyword(s):  
Genetic Algorithm ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Diffusion Coefficients ◽  
Conductivity Measurement ◽  
Minimal Energy ◽  
Stabilized Zirconia ◽  
Annealed State ◽  
Dynamics Simulations ◽  
And Diffusion

Characteristics of the annealed state of yttria and scandia stabilized zirconia have been investigated using molecular dynamics simulations. A genetic algorithm was used to find the minimal energy configuration of dopant ions to simulate the effects of annealing for compositions of 8 mol% Y2O3 in ZrO2, and compositions with 9, 10 and 11 mol% Sc2O3 with, respectively, 2, 1 and 0 mol% Y2O3 in ZrO2. Conductivity and diffusion coefficients were calculated in each case, and it was discovered that the conductivity increased when the dopant ions were located distant to each other, and the number of first neighbor dopant-dopant pairs were reduced. Furthermore, the Haven ratio was calculated to be on the order of 0.9 for the 11 mol% doped specimens, but substantially lower for the 8 mol% yttria in zirconia specimens.

scholarly journals Atomistic modeling of La3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia

2018 ◽  
Vol 20 (19) ◽  
pp. 13215-13223 ◽  
Author(s):  
Shenli Zhang ◽  
Haoyan Sha ◽  
Ricardo H. R. Castro ◽  
Roland Faller
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Ionic Conductivity ◽  
Molecular Dynamics Simulations ◽  
Yttria Stabilized Zirconia ◽  
Atomistic Modeling ◽  
Stabilized Zirconia ◽  
Conductivity Change ◽  
Segregation Effect ◽  
Dynamics Simulations

The effect of La3+ doping on the structure and ionic conductivity change in nanocrystalline yttria-stabilized zirconia (YSZ) was studied using a combination of Monte Carlo and molecular dynamics simulations.

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