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.

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