scholarly journals Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations

2016 ◽  
Vol 18 (37) ◽  
pp. 26125-26132 ◽  
Author(s):  
Konstantinos Konstantinou ◽  
Peter V. Sushko ◽  
Dorothy M. Duffy
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Nuclear Waste ◽  
Atomic Structure ◽  
Chemical Nature ◽  
Glass Network ◽  
Local Atomic Structure ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

The chemical nature and molar composition of nuclear glass affect the local atomic structure of Mo and its solubility within the glass network.

Atomic structure and diffusivity in liquid Al80Ni20 by ab initio molecular dynamics simulations

2011 ◽  
Vol 406 (15-16) ◽  
pp. 3089-3097 ◽  
Author(s):  
W.Y. Wang ◽  
H.Z. Fang ◽  
S.L. Shang ◽  
H. Zhang ◽  
Y. Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Atomic Structure ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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