期刊论文

Nie, CM;Shi, WQ

英文

Nuclear Engineering and Technology

1738-5733

2023

55

7

2556-2566

10.1016/j.net.2023.04.012

National Natural Sci-ence Foundation of China [12105196]

本校为第一且通讯机构

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. B...