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.

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.

Estimation of the Chemical Potential and the Activity of NaCl in Molten DyCl3-NaCl by Molecular Dynamics Simulation

1998 ◽  
Vol 53 (8) ◽  
pp. 655-658
Author(s):  
Masanori Sakurai ◽  
Ryuzo Takagi ◽  
Ashok K. Adyaa ◽  
Marcelle Gaune-Escard
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Chemical Potential ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
Positional Data ◽  
Liquidus Temperatures

Abstract Molecular dynamics simulations of molten DyCl3-NaCl were carried out at liquidus temperatures of the phase diagram. The chemical potential and the activity of NaCl was successfully estimated with the method proposed by Powles et al., which requires only positional data of the ions at the temperatures in question.

Phase Transition of Argon in a Nanocavity

2005 ◽  
Author(s):  
Philipp A. E. Schoen ◽  
Dimos Poulikakos
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulations ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Constant Volume ◽  
Substrate Interface ◽  
Dynamics Simulations

We performed molecular dynamics simulations of argon liquid enclosed in an infinitely extended channel made out of platinum atoms. It was found that for small temperatures the van der Waals forces at the liquid-substrate interface are increased. Using this fact and the nature of argon, that this liquid thermally contracts if cooled, phase transition of liquid to vapor could also be achieved in this nanocavity of constant volume. However, the phase diagram is altered significantly compared to bulk argon.

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