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Molecular Dynamics Simulation of Oxygen Diffusion in (Pu<i><sub>x</sub></i>Th<sub>1−<i>x</i></sub>)O<sub>2</sub> Crystals

Oxygen diffusion in (Pu<i><sub>x</sub></i>Th<sub>1</sub><sub>−<i>x</i></sub>)O<sub>2</sub> mixed oxide crystals was investigated using molecular dynamics simulation. The model systems were isolated nanocrystals of 5460 and 15,960 particles, featuring a free surface. The oxygen diffusion coefficient...

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Principais autores: Dastan D. Seitov, Kirill A. Nekrasov, Danil A. Ustiuzhanin, Anton S. Boyarchenkov, Yulia A. Kuznetsova, Sergey S. Pitskhelaury, Sanjeev K. Gupta
Format: Artigo
Sprog:Inglês
Udgivet: MDPI AG 2025-10-01
Serier:Crystals
Fag:
plutonium dioxide
thorium dioxide
molecular dynamics
oxygen diffusion
migration mechanisms
Online adgang:https://www.mdpi.com/2073-4352/15/11/919
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