Pressure Tuned Structural, Electronic and Elastic Properties of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>: A First Principles Study
U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> is expected to be a new nuclear fuel as a ternary compound of uranium, silicon and carbon. However, the relevant research on U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> under accident condit...
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| Main Authors: | , , , , , , , , , , |
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| Format: | article |
| Language: | EN |
| Published: |
MDPI AG
2021
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| Subjects: | |
| Online Access: | https://doaj.org/article/5a92e225ade74f47a5dc624477a1394e |
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| Summary: | U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> is expected to be a new nuclear fuel as a ternary compound of uranium, silicon and carbon. However, the relevant research on U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> 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 U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>, 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 U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>, and the ionic takes the dominant position in bonding. The toughness of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> is predicted to be better compared to U<sub>3</sub>Si<sub>2</sub>. Our theoretical investigation may help with the application of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>-based fuel and the design of ternary uranium fuels. |
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