Physical properties of Ti3SiC2/Zr heterojunction under hydrostatic pressure

2nd International Conference on Mechanical Engineering and Applied Composite Materials

机械制造;材料工程

Li, Y.^1 ; Mao, C.^2 ; Tu, R.^1 ; Xue, L.^2 ; Li, H.^1 ; Wang, J.^2 ; Chen, Z.^2 ; Ni, H.^2 ; Hu, Y.^1^2

Division of Nuclear Material and Fuel, State Power Investment Corporation Research Institute, Beijing, China^1

Hubei University of Science and Technology, Xianning, China^2

关键词: Ductile materials;    Elastic properties;    First-principles calculation;    Geometric structure;    High hydrostatic pressure;    Metallic properties;    Ti3SiC2;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/544/1/012053/pdf
DOI  :  10.1088/1757-899X/544/1/012053

来源: IOP

【 摘 要 】

The geometric structure, elastic constants and electronic properties of Ti3SiC2/Zr heterojunctions under high hydrostatic pressure (0-10GPa) were investigated by first-principles calculations. It's found that the increase of hydrostatic pressure loaded on the Ti3SiC2/Zr heterojunctions induces the monotonically decrease of their lattice parameters. Under hydrostatic pressure below 10GPa, the Ti3SiC2/Zr heterojunction is stable and its elastic properties change linearly with pressure. Ti3SiC2/Zr heterojunction under hydrostatic pressure is found to be ductile material, and its anisotropy is weak. Finally, Ti3SiC2/Zr heterojunction under hydrostatic pressure retains metallic properties, and hydrostatic pressure slightly changes the band structure of Ti3SiC2/Zr heterojunction.