The fracture behavior of non-stoichiometric gadolinia-doped ceria solid electrolytes using molecular dynamics simulations

2020 ◽  
pp. 101793
Author(s):  
Tianyu Guan ◽  
Zhiqiang Yang ◽  
Yi Sun ◽  
Yizhi Liu ◽  
Yuhang Jing ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Solid Electrolytes ◽  
Fracture Behavior ◽  
Doped Ceria ◽  
Dynamics Simulations

Thermodiffusion and ion transport in doped ceria by molecular dynamics simulations

2021 ◽  
Vol 210 ◽  
pp. 116802
Author(s):  
Steffen Grieshammer ◽  
Irina V. Belova ◽  
Graeme E. Murch
Keyword(s):  
Molecular Dynamics ◽  
Ion Transport ◽  
Molecular Dynamics Simulations ◽  
Doped Ceria ◽  
Dynamics Simulations

Simulation by classical molecular dynamics of the influence of radiation effects on the fracture behavior of simplified nuclear glasses

2012 ◽  
Vol 1475 ◽  
Author(s):  
Le-Hai Kieu ◽  
Jean-Marc Delaye ◽  
Claude Stolz
Keyword(s):  
Molecular Dynamics ◽  
Fracture Toughness ◽  
Molecular Dynamics Simulations ◽  
Radiation Effects ◽  
Fracture Behavior ◽  
Elastic Limit ◽  
Experimental Results ◽  
Displacement Cascades ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

ABSTRACTClassical molecular dynamics simulations were used to compare the fracture behavior of pristine and disordered specimens of a simplified nuclear glass. The disordered specimen is prepared in order to mimic the effects of accumulating displacement cascades. It is characterized by a decreasing Boron coordination and an increasing Na concentration in a modifying role. We observe an enhancement of the plasticity of the disordered glass and a decrease of the elastic limit, resulting in greater fracture toughness. The simulation findings are consistent with experimental results.

Molecular Dynamics Simulations of Uniaxial Compression of Ceria and Gadolinia Doped Ceria

2010 ◽  
Vol 152-153 ◽  
pp. 1180-1183
Author(s):  
Yun Jun Chen ◽  
Yi Sun ◽  
Zhi Wei Cui
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Elastic Modulus ◽  
Temperature Dependence ◽  
Molecular Dynamics Simulations ◽  
Uniaxial Compression ◽  
Doped Ceria ◽  
Higher Temperature ◽  
Simulation Results ◽  
Dynamics Simulations

In this paper, we investigate the mechanical properties of ceria and gadolinia doped ceria by molecular dynamics simulations. The doped concentrations and temperature dependence of yield stress and elastic modulus have been evaluated via uniaxial compression. Simulation results reveal that such properties decrease dramatically with higher temperature and doped content. In addition, the attenuated effect of doped content is more significant than that of temperature.

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