scholarly journals An ab initio study of oxide ion dynamics in type-II Bi3NbO7

2015 ◽  
Vol 3 (43) ◽  
pp. 21882-21890 ◽  
Author(s):  
M. Krynski ◽  
W. Wrobel ◽  
J. R. Dygas ◽  
M. Malys ◽  
F. Krok ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Type Ii ◽  
Ion Dynamics ◽  
Ab Initio Study ◽  
Molecular Dynamics Calculations ◽  
Oxide Ion

Oxide ion dynamics in the type-II phase of Bi3NbO7 have been studied using a series of DFT molecular dynamics calculations.

scholarly journals Structural and electrical behaviour in Bi14YO22.5

RSC Advances ◽  
2015 ◽  
Vol 5 (101) ◽  
pp. 83471-83479 ◽  
Author(s):  
M. Struzik ◽  
M. Malys ◽  
M. Krynski ◽  
M. Wojcik ◽  
J. R. Dygas ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Low Energy ◽  
Electrical Behaviour ◽  
Energy Barriers ◽  
Ion Conduction ◽  
Molecular Dynamics Calculations ◽  
Oxide Ion Conduction ◽  
Oxide Ion

Ab initio molecular dynamics calculations show low energy barriers for oxide ion conduction along c-axis channels in βIII-Bi14YO22.5.

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

Hydrogen Storage in MgH2 Matrices: An Ab-Initio Study of Mg-MgH2 Interface

2008 ◽  
Vol 139 ◽  
pp. 23-28 ◽  
Author(s):  
Simone Giusepponi ◽  
Massimo Celino ◽  
Fabrizio Cleri ◽  
Amelia Montone
Keyword(s):  
Molecular Dynamics ◽  
Total Energy ◽  
Ab Initio ◽  
Atomic Hydrogen ◽  
Level Structure ◽  
Atomic Level ◽  
Work Of Adhesion ◽  
Ab Initio Study ◽  
Dynamics Method ◽  
Good Agreement

We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.

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