Pressure Tuned Structural, Electronic and Elastic Properties of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>: A First Principles Study
Moran Bu,
Yaolin Guo,
Diwei Shi,
Zhen Liu,
Jiexi Song,
Yifan Li,
Erxiao Wu,
Xinyu Chen,
Yanqing Qin,
Yang Yang,
Shiyu Du
Affiliations
Moran Bu
Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China
Yaolin Guo
Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China
Diwei Shi
Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China
Zhen Liu
College of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001, China
Jiexi Song
Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China
Yifan Li
Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China
Erxiao Wu
Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China
Xinyu Chen
Institute of Chemicobiology and Functional Materials, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
Yanqing Qin
Department of Applied Physics, Northwestern Polytechnical University, Xi’an 710072, China
Yang Yang
State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China
Shiyu Du
Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China
U3Si2C2 is expected to be a new nuclear fuel as a ternary compound of uranium, silicon and carbon. However, the relevant research on U3Si2C2 under accident conditions is rarely reported. Hence it is necessary to explore the service behavior of the potential U-Si-C ternary nuclear fuel in extreme environments. In this work, the structural characteristics, electronic behaviors and mechanical properties of U3Si2C2, such as stable crystalline structures, density of states, charge distributions, electron localization function, electronic thermal conductivity and elastic modulus under extreme high pressure are calculated by density functional theory. The calculation results show that the lattice volume sharply increases when the external stress reached 9.8 GPa. Ionic and metallic nature coexist as to the bonding characteristics of U3Si2C2, and the ionic takes the dominant position in bonding. The toughness of U3Si2C2 is predicted to be better compared to U3Si2. Our theoretical investigation may help with the application of U3Si2C2-based fuel and the design of ternary uranium fuels.
