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Title: Molecular dynamics simulation of UO 2 nanocrystals melting under isolated and periodic boundary conditions
Authors: Boyarchenkov, A. S.
Potashnikov, S. I.
Nekrasov, K. A.
Kupryazhkin, A. Ya.
Issue Date: 2012
Citation: Molecular dynamics simulation of UO 2 nanocrystals melting under isolated and periodic boundary conditions / A. S. Boyarchenkov, S. I. Potashnikov, K. A. Nekrasov, A. Ya. Kupryazhkin // Journal of Nuclear Materials. — 2012. — Vol. 427. — № 1-3. — P. 311-322.
Abstract: Melting of uranium dioxide (UO 2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic boundary conditions (PBC) were explored. Using barostat under PBC the pressure dependences of melting point were obtained. These curves intersected zero near -20 GPa, saturated near 25 GPa and increased nonlinearly in between. Using simulation of surface under isolated boundary conditions (IBC) recommended melting temperature and density jump were successfully reproduced. However, the heat of fusion is still underestimated. These melting characteristics were calculated for nanocrystals of cubic shape in the range of 768-49 152 particles (volume range of 10-1000 nm 3). The obtained reciprocal size dependences decreased nonlinearly. Linear and parabolic extrapolations to macroscopic values are considered. The parabolic one is found to be better suited for analysis of the data on temperature and heat of melting. © 2012 Elsevier B.V. All rights reserved.
metadata.dc.rights: info:eu-repo/semantics/restrictedAccess
SCOPUS ID: 84861930654
WOS ID: WOS:000307028500039
PURE ID: 1077518
ISSN: 0022-3115
DOI: 10.1016/j.jnucmat.2012.05.023
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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