Comparison of interatomic potentials for UO2 Part II: Molecular dynamics simulations

An improved knowledge of nuclear fuel can be gained from a better description of atomic-scale processes such as point defects behaviour under irradiation. In these perspectives, computer simulation techniques involving semi-empirical potentials can play a major role as they allow studying some of th...

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Bibliographic Details
Published in:Journal of nuclear materials 2008-05, Vol.376 (1), p.66-77
Main Authors: GOVERS, K, LEMEHOV, S, HOU, M, VERWERFT, M
Format: Article
Language:English
Subjects:
Applied sciences
Controled nuclear fusion plants
Energy
Energy. Thermal use of fuels
Exact sciences and technology
Fission nuclear power plants
Fuels
Installations for energy generation and conversion: thermal and electrical energy
Nuclear fuels
Preparation and processing of nuclear fuels
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Summary:An improved knowledge of nuclear fuel can be gained from a better description of atomic-scale processes such as point defects behaviour under irradiation. In these perspectives, computer simulation techniques involving semi-empirical potentials can play a major role as they allow studying some of these processes separately. The range of applicability in static calculations of the available interatomic potentials for UO2 has been previously assessed by the authors. This study complements the static calculations by including dynamical simulations of the temperature evolution of different elastic properties (lattice parameter, specific heat, bulk modulus and Gruneisen parameter) and by calculations of bulk melting temperature.
ISSN:0022-3115
1873-4820
DOI:10.1016/j.jnucmat.2008.01.023