Physics – Condensed Matter – Materials Science
Scientific paper
2011-02-08
Journal of Nuclear Materials 419 (2011) pp. 217-225
Physics
Condensed Matter
Materials Science
11 pages, 9 figures, 4 tables
Scientific paper
10.1016/j.jnucmat.2011.08.033
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the approximation of rigid ions and pair interactions (RIPI) using high-performance graphics processors (GPU). In this first article 10 most recent and widely used interatomic sets of pair potentials (SPP) are assessed by reproduction of solid phase properties of uranium dioxide (UO2) - temperature dependences of the lattice constant, bulk modulus, enthalpy and heat capacity. Measurements were performed with 1K accuracy in a wide temperature range from 300K up to melting points. The best results are demonstrated by two recent SPPs MOX-07 and Yakub-09, which both had been fitted to the recommended thermal expansion in the range of temperatures 300-3100K. They reproduce the experimental data better than the widely used SPPs Basak-03 and Morelon-03 at temperatures above 2500K.
Boyarchenkov A. S.
Kupryazhkin Ya. A.
Nekrasov Anatoly K.
Potashnikov S. I.
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