New insights into Li diffusion in Li–Si alloys for Si anode materials: role of Si microstructures

Nanoscale ◽  
2019 ◽  
Vol 11 (29) ◽  
pp. 14042-14049 ◽  
Author(s):  
Guoqing Wang ◽  
Bo Xu ◽  
Jing Shi ◽  
Musheng Wu ◽  
Haibin Su ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Diffusion Coefficients ◽  
Anode Materials ◽  
Molecular Dynamics Calculations ◽  
Si Anode ◽  
The Relationship ◽  
First Principles Molecular Dynamics

The effect of Si microstructures on Li diffusion in Li–Si alloys was studied by using first-principles molecular dynamics calculations. The relationship between aggregation degree of Si and Li diffusion coefficients is established.

First-principles molecular-dynamics calculations and STM observations of dissociative adsorption of Cl2 and F2 on Si(001) surface

2002 ◽  
Vol 515 (2-3) ◽  
pp. 287-295 ◽  
Author(s):  
Hiromi Okada ◽  
Kouji Inagaki ◽  
Hidekazu Goto ◽  
Katsuyoshi Endo ◽  
Kikuji Hirose ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Dissociative Adsorption ◽  
Molecular Dynamics Calculations ◽  
First Principles Molecular Dynamics

Sp2 Hybridization Effects on Friction of Diamond-Like Carbon Film (110) Surfaces Studied by First Principles Molecular Dynamics

2011 ◽  
Vol 335-336 ◽  
pp. 1327-1333
Author(s):  
Li Li Wang ◽  
Qiang Wan ◽  
Yong Jian Tang ◽  
Chao Yang Wang
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Carbon Film ◽  
Diamond Like Carbon ◽  
Plane Wave Method ◽  
Diamond Like Carbon Film ◽  
The Difference ◽  
Pseudo Potential ◽  
First Principles Molecular Dynamics

The influence of sp2hybridization on friction and structure of diamond-like carbon (DLC) films was studied by first-principles molecular dynamics. First-principles calculations have been performed using the pseudo-potential plane wave method. Our results show that: 1) The buffer role of sp2-hybridized state carbon between grain boundaries greatly affected the residual stress of DLC film, and hence the friction decreased steadily with the increased in sp2hybridization content. 2) For thinner films, there was very greatly differences in stress between diamond-like carbon film (110) surfaces in <001> and<1-10> directions. The difference in friction force between soft and hard directions was nonexistent, when the sp2-hybridized state carbon atoms increased to 80%, perhaps because the originally hard C-C and C-H bonds changed, and steadily reject interaction was drive break.

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