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.

ADDIMER DIFFUSIION ON THE Si(100) SURFACE

1999 ◽  
Vol 06 (06) ◽  
pp. 1015-1023 ◽  
Author(s):  
GUN-DO LEE ◽  
C. Z. WANG ◽  
Z. Y. LU ◽  
K. M. HO
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excellent Agreement ◽  
Tight Binding ◽  
Experiment Data ◽  
Energy Barriers ◽  
Molecular Dynamics Calculations

Diffusion of silicon addimer along the trough and from the trough to the top of dimer row on the Si(100) surface are investigated by tight-binding molecular dynamics calculations using the environment-dependent tight-binding silicon potential and by ab initio calculations using the Car–Parrinello method. The studies discover new diffusion pathways consisting of rotation of addimer. These new pathways have energy barriers in excellent agreement with experiment data and are more energetically favorable than other diffusion pathways studied previously.

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.

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.

scholarly journals Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

2015 ◽  
Vol 27 (43) ◽  
pp. 435006 ◽  
Author(s):  
Bin Liu ◽  
Fenglin Yuan ◽  
Ke Jin ◽  
Yanwen Zhang ◽  
William J Weber
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Low Energy ◽  
Ab Initio Molecular Dynamics

Oxide-ion conduction via interstitials in scheelite-type LaNbO4: a first-principles study

2018 ◽  
Vol 6 (25) ◽  
pp. 12004-12011 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Yusuke Sakakibara ◽  
Tatsuya Yokoi ◽  
Atsutomo Nakamura ◽  
Katsuyuki Matsunaga
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Ion Conduction ◽  
First Principles Study ◽  
Oxide Ion Conduction ◽  
Oxide Ion

The interstitial oxide-ion mechanism in scheelite-type lanthanum niobate has theoretically been analyzed using first-principles calculations.

Defect Structure and Oxide-ion Conduction in (La, Sr)2NiO4+δ with Layered Perovskite Structure

2020 ◽  
Vol 49 (9) ◽  
pp. 1071-1074
Author(s):  
Naoto Kitamura ◽  
Kakeru Ishizaki ◽  
Naoya Ishida ◽  
Yasushi Idemoto
Keyword(s):  
Defect Structure ◽  
Perovskite Structure ◽  
Layered Perovskite ◽  
Ion Conduction ◽  
Layered Perovskite Structure ◽  
Oxide Ion Conduction ◽  
Oxide Ion
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