Atomistic simulations on the interfacial interaction of metallic fuel and structural materials in SFRs - molecular dynamics model for Pu-Fe system

作者：Ito Takahiro^*; Arima Tatsumi; Himi Masashi; Yugo Hiroaki

来源：Journal of Nuclear Science and Technology, 2013, 50(3): 265-276.

DOI：10.1080/00223131.2013.772443

• molecular dynamics
• eutectic
• modified embedded atom method (MEAM)
• potential model
• melting
• metallic fuel

Interaction between metallic fuel and steel structures is one of the predominant phenomena in the progress of core disruptive accidents of Sodium-cooled fast reactor. In this study, the atomic diffusion across the interface between Pu and Fe was investigated by using molecular dynamics. The simulation was performed by using Modified Embedded Atom Method (MEAM). The interactions between plutonium and iron atoms were calculated by using the newly developed potential model determined so as to reproduce the material properties of PuFe2 and Pu6Fe. The material properties of the compounds predicted with thedeveloped potential were in good agreement with the referenced data. The dissolution or melting at the interface between solid Fe and solid or liquid Pu were simulated by contacting semi-infinite slabs (or liquid layer) of them. Dissolution was observed for all the tested temperature conditions from 800K up to 1700K. The melting at the interface was also observed on the interface between solid Fe and PuFe2 slabs at the temperature approximately 100K below the melting temperature of PuFe2 obtained based on the present model.

• 出版日期2013-3-1