Evaluation of melting point of UO2 by molecular dynamics simulation

Tatsumi Arima, Kazuya Idemitsu, Yaohiro Inagaki, Yuichi Tsujita, Motoyasu Kinoshita, Eugene Yakub

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

The melting point of UO2 has been evaluated by molecular dynamics simulation (MD) in terms of interatomic potential, pressure and Schottky defect concentration. The Born-Mayer-Huggins potentials with or without a Morse potential were explored in the present study. Two-phase simulation whose supercell at the initial state consisted of solid and liquid phases gave the melting point comparable to the experimental data using the potential proposed by Yakub. The heat of fusion was determined by the difference in enthalpy at the melting point. In addition, MD calculations showed that the melting point increased with pressure applied to the system. Thus, the Clausius-Clapeyron equation was verified. Furthermore, MD calculations clarified that an addition of Schottky defects, which generated the local disorder in the UO2 crystal, lowered the melting point.

Original languageEnglish
Pages (from-to)149-154
Number of pages6
JournalJournal of Nuclear Materials
Volume389
Issue number1
DOIs
Publication statusPublished - May 15 2009

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melting points
Melting point
Molecular dynamics
molecular dynamics
evaluation
Computer simulation
simulation
Morse potential
heat of fusion
Defects
defects
solid phases
Enthalpy
liquid phases
Fusion reactions
enthalpy
disorders
Crystals
Liquids
crystals

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Nuclear Energy and Engineering
  • Materials Science(all)

Cite this

Evaluation of melting point of UO2 by molecular dynamics simulation. / Arima, Tatsumi; Idemitsu, Kazuya; Inagaki, Yaohiro; Tsujita, Yuichi; Kinoshita, Motoyasu; Yakub, Eugene.

In: Journal of Nuclear Materials, Vol. 389, No. 1, 15.05.2009, p. 149-154.

Research output: Contribution to journalArticle

Arima, Tatsumi ; Idemitsu, Kazuya ; Inagaki, Yaohiro ; Tsujita, Yuichi ; Kinoshita, Motoyasu ; Yakub, Eugene. / Evaluation of melting point of UO2 by molecular dynamics simulation. In: Journal of Nuclear Materials. 2009 ; Vol. 389, No. 1. pp. 149-154.
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