Molecular Dynamics Simulations of Lithium Diffusion in Silica-Doped Nanocrystalline V[sub 2]O[sub 5]

2005 ◽  
Vol 152 (9) ◽  
pp. A1860
Author(s):  
Weiqun Li ◽  
Stephen H. Garofalini
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lithium Diffusion ◽  
Dynamics Simulations

Molecular dynamics simulations on lithium diffusion in LiFePO4: the effect of anti-site defects

2015 ◽  
Vol 3 (40) ◽  
pp. 20399-20407 ◽  
Author(s):  
Boyang Hu ◽  
Guohua Tao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Md Simulations ◽  
Lithium Diffusion ◽  
Dynamics Simulations ◽  
Defect Aggregation

MD simulations show that anti-site defect aggregation in LiFePO4allows defect recombination and inter-channel crossings, resulting in heterogeneous diffusion.

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