EVALUATION OF MELTING BEHAVIOR IN THE SYSTEM UO<sub>2</sub>-ZRO<sub>2</sub> MOLECULAR DYNAMICS SIMULATION

Tatsumi Arima, Junpei Miyachi, Mao Van Pham, Yaohiro Inagaki, Kazuya Idemitsu

Research output: Contribution to journalArticlepeer-review

Abstract

Melting point of UO<sub>2</sub> was evaluated by four calculation methods of molecular dynamics simulation. Comparing with the one-phase simulation, the melting point obtained by the two-phase simulation was closer to the experimental value and was almost constant with respect to the size of supercell. In the surface melting simulation, the melting points of supercells with (100) and (110) surfaces were the almost same, however, that obtained for the supercell with (111) surface was higher than others. Using the nanocrystal UO<sub>2</sub> with Wulff shape, the volume dependence of melting point was evaluated. As a result, the melting point increased with the volume of nanocrystal and was lower than those obtained by other simulation methods. Two-phase simulation technique was applied to the evaluation of melting points of UO<sub>2</sub>-ZrO<sub>2</sub> solid solutions. The mixing UO<sub>2</sub> and ZrO<sub>2</sub> caused a small instability of a crystal phase, therefore, the fusion enthalpy and melting point of solid solution decreased with an increase of ZrO<sub>2</sub> content up to 60-80 mol%. Above that content, the melting point increased again.
Original languageEnglish
Pages (from-to)2095
JournalThe Proceedings of the International Conference on Nuclear Engineering (ICONE)
Volume2019
Issue number0
DOIs
Publication statusPublished - 2019

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