Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/111331
Title: High-Precision Molecular Dynamics Simulation of UO2-PuO 2: Pair Potentials Comparison in UO2
Authors: Potashnikov, S. I.
Boyarchenkov, A. S.
Nekrasov, K. A.
Kupryazhkin, A. Y.
Issue Date: 2011
Publisher: Elsevier BV
Citation: High-Precision Molecular Dynamics Simulation of UO2-PuO 2: Pair Potentials Comparison in UO2 / S. I. Potashnikov, A. S. Boyarchenkov, K. A. Nekrasov et al. — DOI 10.21538/0134-4889-2020-26-4-106-125 // Journal of Nuclear Materials. — 2011. — Vol. 419. — Iss. 1-3. — P. 217-225.
Abstract: 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 ten 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 1 K accuracy in a wide temperature range from 300 K 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 300-3100 K. They reproduce the experimental data better than the widely used SPPs Basak-03 and Morelon-03 at temperatures above 2500 K. © 2011 Elsevier B.V. All rights reserved.
Keywords: EXPERIMENTAL DATA
GRAPHICS PROCESSOR
HIGH-PRECISION
MOLECULAR DYNAMICS SIMULATIONS
PAIR INTERACTIONS
PAIR POTENTIAL
SOLID-PHASE PROPERTIES
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE
DYNAMICS
MOLECULAR MECHANICS
SURFACE PLASMON RESONANCE
THERMAL EXPANSION
URANIUM
URANIUM DIOXIDE
MOLECULAR DYNAMICS
URI: http://hdl.handle.net/10995/111331
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 80053444630
ISSN: 0022-3115
DOI: 10.21538/0134-4889-2020-26-4-106-125
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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