Ab initio geometry optimization and ground state properties of layered ternary carbides Ti3MC2 (M = Al, Si and Ge)

被引:137
作者
Zhou, YC [1 ]
Sun, ZM [1 ]
Wang, XH [1 ]
Chen, SQ [1 ]
机构
[1] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, High Performance Ceram Div, Shenyang 110016, Peoples R China
关键词
D O I
10.1088/0953-8984/13/44/313
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The crystal structures of all layered ternary carbides called '312' phases including Ti3AlC2, Ti3SiC2 and Ti3GeC2 have been fully optimized by means of ab initio total-energy calculations. The equilibrium lattice parameters, the atomic positions in the unit cell and interatomic distances have been determined. The differences between the calculated and the measured lattice constants are generally less than 1%. It is also shown that cla of the hexagonal lattices decreases from Ti3AlC2 to Ti3GeC2. The calculated bulk moduli are 190 GPa for Ti3AlC2, 202 GPa for Ti3SiC2 and 198 GPa for Ti3GeC2, respectively, which are comparable to that of TiC. The electronic structures reveal that the Ti(1, 2) and C atoms form a strong Ti(2)-C-Ti(1)-C-Ti(2) covalent bond chain, while the bonding between Ti(2) and M (M = Al, Si, Ge) is relatively weak. The strong Ti(2)-C-Ti(1)-C-Ti(2) covalent bond chain corresponds to the high strength and modulus, while the metallic bond corresponds to the metallic conductivity of these ternaries.
引用
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页码:10001 / 10010
页数:10
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