scholarly journals Ab initio molecular dynamics simulation of threshold displacement energies and defect formation energies in Y4Zr3O12

2020 ◽  
Vol 127 (23) ◽  
pp. 235901
Author(s):  
Sruthi Mohan ◽  
Gurpreet Kaur ◽  
C. David ◽  
B. K. Panigrahi ◽  
G. Amarendra
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Defect Formation ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Threshold Displacement ◽  
Formation Energies

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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