Evaluation of melting behavior in the system UO2-ZrO2: Molecular dynamics simulation

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Melting point of UO2 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 UO2 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 UO2-ZrO2 solid solutions. The mixing UO2 and ZrO2 caused a small instability of a crystal phase, therefore, the fusion enthalpy and melting point of solid solution decreased with an increase of ZrO2 content up to 60-80 mol%. Above that content, the melting point increased again.

Original languageEnglish
Title of host publicationProceedings of the 27th International Conference on Nuclear Engineering, ICONE 2019 - "Nuclear Power Saves the World!"
PublisherAmerican Society of Mechanical Engineers (ASME)
ISBN (Print)9784888982566
Publication statusPublished - May 18 2019
Event27th International Conference on Nuclear Engineering: Nuclear Power Saves the World!, ICONE 2019 - Tsukuba, Ibaraki, Japan
Duration: May 19 2019May 24 2019

Publication series

NameInternational Conference on Nuclear Engineering, Proceedings, ICONE


Conference27th International Conference on Nuclear Engineering: Nuclear Power Saves the World!, ICONE 2019
CityTsukuba, Ibaraki

All Science Journal Classification (ASJC) codes

  • Nuclear Energy and Engineering

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