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Molecular dynamics simulation of fast particle irradiation to the Gd$$_{2}$$O$$_{3}$$-doped CeO$$_{2}$$

Sasajima, Yasushi*; Ajima, Naoki*; Osada, Takuya*; Ishikawa, Norito   ; Iwase, Akihiro*

The structural relaxation caused by the high-energy-ion irradiation of CeO$$_{2}$$ with Gd$$_{2}$$O$$_{3}$$ addition was simulated by the molecular dynamics method. The amount of Gd$$_{2}$$O$$_{3}$$ was changed. As the initial condition, high thermal energy was supplied to the individual atoms within a cylindrical region of nanometer-order radius located in the center of the specimen. The potential proposed by Inaba et al. was utilized to calculate interaction between atoms. The supplied thermal energy was first spent to change the crystal structure into an amorphous one within a short period of about 0.3 ps, then it dissipated in the specimen. By increasing the concentration of Gd$$_{2}$$O$$_{3}$$, more structural disorder was observed in the sample, which is consistent to the actual experiment.



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Category:Instruments & Instrumentation



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