| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Molecular Dynamics Simulations of Thermal Properties of Solid Uranium Dioxide |
| LI Jiu-Kai, TIAN Xiao-Feng |
| Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 |
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| Cite this article: |
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LI Jiu-Kai, TIAN Xiao-Feng 2010 Chin. Phys. Lett. 27 036501 |
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Abstract Molecular dynamics simulations are performed with the recently developed empirical interaction potential by Morelon et al. Thermodynamics properties of solid UO2 that have been assessed include melt point, density, enthalpy, heat capacity, lattice parameter variation with temperature, mean-square-displacement and diffusion coefficients of oxygen ion. The results are compared with the data in literature and it is suggested that the rigid ionic potential provides perfect results below the superionic range. The data showing thermodynamics properties will become unacceptable when the temperature is higher than 2500 K. Compared with the previous empirical potentials, the empirical potential developed by Morelon et al. improves the agreement of these data with the recommend ones.
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| Keywords:
65.40.-b
02.70.Ns
07.05.Tp
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Received: 15 September 2009
Published: 09 March 2010
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| PACS: |
65.40.-b
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(Thermal properties of crystalline solids)
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02.70.Ns
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(Molecular dynamics and particle methods)
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07.05.Tp
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(Computer modeling and simulation)
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