Optimising oxygen diffusion in non-cubic, non-dilute perovskite oxides based on BiFeO3

2019 ◽  
Vol 7 (44) ◽  
pp. 25274-25278 ◽  
Author(s):  
Haiwu Zhang ◽  
Roger A. De Souza
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Oxygen Diffusion ◽  
Perovskite Oxides ◽  
Crystal Chemical ◽  
Oxygen Diffusivity ◽  
Chemical Approach ◽  
Dynamics Simulations

Through molecular-dynamics simulations of rhombohedral BiFeO3, substituent cations were identified that could optimize the oxygen diffusivity and the limits of the standard crystal-chemical approach were revealed.

Oxygen diffusion in ThO2–CeO2 and ThO2–UO2 solid solutions from atomistic calculations

2016 ◽  
Vol 18 (22) ◽  
pp. 15019-15024 ◽  
Author(s):  
Dilpuneet S. Aidhy
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulations ◽  
Solid Solutions ◽  
Oxygen Diffusion ◽  
Pair Potential ◽  
Oxygen Diffusivity ◽  
Atomistic Calculations ◽  
Dynamics Simulations

We elucidate oxygen diffusivity in ThO2–CeO2 and ThO2–UO2 solid solutions across their whole concentration ranges in the phase diagram using static pair-potential calculations and molecular dynamics simulations.

A molecular dynamics study of oxygen ion diffusion in A-site ordered perovskite PrBaCo2O5.5: data mining the oxygen trajectories

2015 ◽  
Vol 17 (12) ◽  
pp. 7831-7837 ◽  
Author(s):  
Chi Chen ◽  
Dengjie Chen ◽  
Francesco Ciucci
Keyword(s):  
Data Mining ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Oxygen Diffusion ◽  
Ion Diffusion ◽  
Oxygen Ion ◽  
Dynamics Simulations ◽  
A Site ◽  
Oxygen Ion Diffusion

Data mining the trajectories of molecular dynamics simulations leads to a better understanding of oxygen diffusion in perovskites.

scholarly journals Molecular dynamics simulations of oxygen diffusion in GdBaCo2O5.5

2010 ◽  
Vol 97 (17) ◽  
pp. 174102 ◽  
Author(s):  
J. Hermet ◽  
G. Geneste ◽  
G. Dezanneau
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Oxygen Diffusion ◽  
Dynamics Simulations
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