A first principles molecular dynamics study of the relationship between atomic structure and elastic properties of Mg–Zn–Ca amorphous alloys

2015 ◽  
Vol 96 ◽  
pp. 246-255 ◽  
Author(s):  
R. Mahjoub ◽  
K.J. Laws ◽  
J.P. Scicluna ◽  
J.E. Daniels ◽  
M. Ferry
Keyword(s):  
Molecular Dynamics ◽  
Elastic Properties ◽  
Atomic Structure ◽  
First Principles ◽  
Amorphous Alloys ◽  
The Relationship ◽  
First Principles Molecular Dynamics

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.

scholarly journals Atomic structure of biodegradable Mg-based bulk metallic glass

2015 ◽  
Vol 17 (19) ◽  
pp. 12894-12898 ◽  
Author(s):  
J. K. Christie
Keyword(s):  
Molecular Dynamics ◽  
Metallic Glass ◽  
Molecular Dynamics Simulations ◽  
Bulk Metallic Glass ◽  
Atomic Structure ◽  
First Principles ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

Very accurate first-principles molecular dynamics simulations of two Mg–Zn–Ca glasses, which are candidate materials for implants, have been performed. Their structure does not strongly depend on composition, and other directions for optimisation of these glasses are discussed.

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