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High-precision molecular dynamics simulation of UO2-PuO2: pair potentials comparison

S.I. Potashnikov, A.S. Boyarchenkov, K.A. Nekrasov, A.Ya. Kupryazhkin
Ural Federal University, 620002, Mira street 19, Yekaterinburg, Russia
arXiv:1102.1529 [cond-mat.mtrl-sci] (8 Feb 2011)

@article{2011arXiv1102.1529P,

   author={Potashnikov}, S.~I. and {Boyarchenkov}, A.~S. and {Nekrasov}, K.~A. and {Kupryazhkin}, A.~Y.},

   title={“{High-precision molecular dynamics simulation of UO2-PuO2: pair potentials comparison}”},

   journal={ArXiv e-prints},

   archivePrefix={“arXiv”},

   eprint={1102.1529},

   primaryClass={“cond-mat.mtrl-sci”},

   keywords={Condensed Matter – Materials Science, Physics – Chemical Physics},

   year={2011},

   month={feb},

   adsurl={http://adsabs.harvard.edu/abs/2011arXiv1102.1529P},

   adsnote={Provided by the SAO/NASA Astrophysics Data System}

}

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Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the rigid ions approximation using high-performance graphics processors (GPU). In the first article we assess 10 most relevant interatomic sets of pair potentials (SPP) 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 point. 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. Compared with them, the widely used SPPs Basak-03 and Morelon-03 reproduce the experimental data noticeably worse at temperatures above 2500K.
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