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Ru-Ting Liang,Tao Bo,Wan-Qiu Yin,Chang-Ming Nie,Lei Zhang,Zhi-Fang Chai,Wei-Qun Shi Korean Nuclear Society 2023 Nuclear Engineering and Technology Vol.55 No.7
A first-principle approach within the framework of density functional theory was employed to study the effect of vacancy defects and fission products (FPs) doping on the mechanical, electronic, and thermodynamic properties of uranium monocarbide (UC). Firstly, the calculated vacancy formation energies confirm that the C vacancy is more stable than the U vacancy. The solution energies indicate that FPs prefer to occupying in U site rather than in C site. Zr, Mo, Th, and Pu atoms tend to directly replace U atom and dissolve into the UC lattice. Besides, the results of the mechanical properties show that U vacancy reduces the compressive and deformation resistance of UC while C vacancy has little effect. The doping of all FPs except He has a repairing effect on the mechanical properties of U<sub>1-x</sub>C. In addition, significant modifications are observed in the phonon dispersion curves and partial phonon density of states (PhDOS) of UC<sub>1-x</sub>, Zr<sub>x</sub>U<sub>1-x</sub>C, Mo<sub>x</sub>U<sub>1-x</sub>C, and Rh<sub>x</sub>U<sub>1-x</sub>C, including narrow frequency gaps and overlapping phonon modes, which increase the phonon scattering and lead to deterioration of thermal expansion coefficient (α<sub>V</sub>) and heat capacity (C<sub>p</sub>) of UC predicted by the quasi harmonic approximation (QHA) method.
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