Next generation safety analysis methods for SFRs (7) potential model for classical molecular dynamics on Pu-Fe system

Takahiro Ito, Tatsumi Arima, Masashi Himi

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

2 Citations (Scopus)

Abstract

Potential model for Modified Embedded Atom Method on Pu-Fe alloy system has been developed to analyze the metal reaction between Pu and Fe with classical molecular dynamics in the framework of the development of the new MPS-based code named 'COMPASS' [1] for meso-scale analysis of core disruptive accidents in Sodium-cooled fast reactor. The parameters on Pu-Fe interaction were determined so as to reproduce the properties of PuFe2 intermetallic compound, with applying the potential model for the individual components of Pu and Fe proposed in previous studies. First principle calculations were preformed to compensate for the available experimental data on the material properties of PuFe2. The developed model well reproduces the properties of PuFe2. In the simulation in which the solid Fe is in contact with liquid or solid Pu, formation of crystalline structure of Pu atoms mimicking the Fe structure is observed near the Pu-Fe interface.

Original languageEnglish
Title of host publicationProceedings of the 17th International Conference on Nuclear Engineering 2009, ICONE17
Pages525-533
Number of pages9
DOIs
Publication statusPublished - Dec 1 2009
Event17th International Conference on Nuclear Engineering, ICONE17 - Brussels, Belgium
Duration: Jul 12 2009Jul 16 2009

Publication series

NameInternational Conference on Nuclear Engineering, Proceedings, ICONE
Volume5

Other

Other17th International Conference on Nuclear Engineering, ICONE17
CountryBelgium
CityBrussels
Period7/12/097/16/09

    Fingerprint

All Science Journal Classification (ASJC) codes

  • Nuclear Energy and Engineering

Cite this

Ito, T., Arima, T., & Himi, M. (2009). Next generation safety analysis methods for SFRs (7) potential model for classical molecular dynamics on Pu-Fe system. In Proceedings of the 17th International Conference on Nuclear Engineering 2009, ICONE17 (pp. 525-533). (International Conference on Nuclear Engineering, Proceedings, ICONE; Vol. 5). https://doi.org/10.1115/ICONE17-75591