TY - GEN
T1 - Next generation safety analysis methods for SFRs (7) potential model for classical molecular dynamics on Pu-Fe system
AU - Ito, Takahiro
AU - Arima, Tatsumi
AU - Himi, Masashi
PY - 2009
Y1 - 2009
N2 - 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.
AB - 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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U2 - 10.1115/ICONE17-75591
DO - 10.1115/ICONE17-75591
M3 - Conference contribution
AN - SCOPUS:77952899445
SN - 9780791843550
T3 - International Conference on Nuclear Engineering, Proceedings, ICONE
SP - 525
EP - 533
BT - Proceedings of the 17th International Conference on Nuclear Engineering 2009, ICONE17
T2 - 17th International Conference on Nuclear Engineering, ICONE17
Y2 - 12 July 2009 through 16 July 2009
ER -