Study of atomic structure of liquid Hg-In alloys using ab-initio molecular dynamics

2015 ◽  
Author(s):  
Nalini Sharma ◽  
Anil Thakur ◽  
P. K. Ahluwalia
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Atomic Structure ◽  
Ab Initio Molecular Dynamics ◽  
Structure Of Liquid

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.

Ab-initio molecular dynamics simulations of the structure of liquid aluminates

2007 ◽  
Vol 353 (18-21) ◽  
pp. 1789-1792 ◽  
Author(s):  
V. Cristiglio ◽  
L. Hennet ◽  
G.J. Cuello ◽  
M.R. Johnson ◽  
A. Fernández-Martínez ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Structure Of Liquid
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