Computational Modeling of Cation Diffusion in Isolated Nanocrystals of Mixed Uranium, Plutonium and Thorium Dioxides
Seitov D.D. Nekrasov K.A. Pitskhelaury S.S. Abuova F.U. Kabdrakhimova G.D. Abuova A.U. Gupta S.K.
June 2025Multidisciplinary Digital Publishing Institute (MDPI)
Crystals
2025#15Issue 6
A classical molecular dynamics simulation of cation diffusion in isolated crystals (UxPuyTh1−x−y)O2 bounded by a free surface was performed. It was shown that in the bulk of the same model crystallite, the diffusion coefficients of cations of all types were practically identical. At the same time, the cation diffusion coefficients changed with the melting temperature of nanocrystals, which increased with increasing thorium content. At a given temperature, the diffusion coefficients were the higher, the lower were the melting points of the (UxPuyTh1−x−y)O2 crystallites. The temperature dependences of the diffusion coefficients in crystallites of different compositions converged when using coordinates normalized to the melting points.
diffusion , lattice disordering , molecular dynamics , plutonium dioxide , thorium dioxide , uranium dioxide
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Department of Nuclear Physics, New Materials, and Technology, School of Physics and Technology, L.N. Gumilyov Eurasian National University, 2, Satbayev Str., Astana, 010008, Kazakhstan
Department of Technical Physics, Institute of Physics and Technology, Ural Federal University Named After the First President of Russia B.N. Yeltsin, 21, Mira Str., Ekaterinburg, 620002, Russian Federation
Department of Technical Physics, Research School of Physical and Chemical Sciences, Shakarim University of Semey, 20A Glinka Street, Semey, 071412, Kazakhstan
Department of Technical Physics, School of Physics and Technology, L.N. Gumilyov Eurasian National University, 2, Satbayev Str., Astana, 010008, Kazakhstan
Computational Materials and Nanoscience Group, Department of Physics and Electronics, St. Xavier’s College, Ahmedabad, 380009, India
Department of Nuclear Physics
Department of Technical Physics
Department of Technical Physics
Department of Technical Physics
Computational Materials and Nanoscience Group
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