scholarly journals Molecular dynamics simulations of yttria-stabilized zirconia

1995 ◽  
Vol 247 (4-6) ◽  
pp. 386-390 ◽  
Author(s):  
H.W. Brinkman ◽  
W.J. Briels ◽  
H. Verweij
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Yttria Stabilized Zirconia ◽  
Stabilized Zirconia ◽  
Dynamics Simulations

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.

Parallel Molecular Dynamics Simulations and Immersive Visualization of Thermal Barrier Coating Components: Thermally Growing Oxide and Yttria Stabilized Zirconia

2013 ◽  
Author(s):  
Sanjay Kodiyalam ◽  
Michael Benissan ◽  
Stephen Akwaboa ◽  
Patrick F. Mensah ◽  
Amitava Jana ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Diffusion Constant ◽  
Yttria Stabilized Zirconia ◽  
Dynamics Simulation ◽  
Heat Current ◽  
Stabilized Zirconia ◽  
Barrier Coating ◽  
Parallel Molecular Dynamics ◽  
Dynamics Simulations

Non-equilibrium parallel molecular dynamics simulation is used to determine the thermal conductivity of Alumina in the [2 1 1 0]direction at 1200 K: When thermal expansion is not allowed it is found to be 3.45 W/mK, while with thermal expansion it is 2.95 W/mK. A short ranged empirical potential for Yttria stabilized Zirconia (YSZ) is developed by fitting to available ab initio and experimentally derived data for Zirconia. With this potential, simulations of YSZ at 2073.16 K, with 4.9–23.1 mol% of Yttria in Zirconia, shows diffusing Oxygen and non-diffusing Zirconium and Yttrium atoms as expected. However, the diffusion constant of oxygen increases with the Yttria content, inconsistent with simulations with long range interactions showing a peak around 10 mol% of Yttria and also inconsistent experiment at 923 K. Visualizing the dynamics of atoms in Alumina, when driven by a heat-current forcing perturbation, shows phonon-like modes indicating the need for smaller perturbation or an alternate method to determine thermal properties.

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.

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