scholarly journals Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia

ACS Omega ◽  
2021 ◽  
Author(s):  
Aulia Sukma Hutama ◽  
Lala Adetia Marlina ◽  
Chien-Pin Chou ◽  
Stephan Irle ◽  
Thomas S. Hofer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Tight Binding ◽  
Yttria Stabilized Zirconia ◽  
Dynamics Simulation ◽  
Binding Parameters ◽  
Stabilized Zirconia

Porosity effects on oxygen ions diffusion in the yttria-stabilized zirconia (YSZ) by molecular dynamics simulation

2018 ◽  
Vol 265 ◽  
pp. 31-35 ◽  
Author(s):  
Xuezhi Wang ◽  
Wei Huang ◽  
Chao Zhu ◽  
Qingying Chen ◽  
Srikanth Pilla ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Yttria Stabilized Zirconia ◽  
Dynamics Simulation ◽  
Stabilized Zirconia ◽  
Oxygen Ions
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