| Ab initio geometry optimization and ground state properties of layered ternary carbides Ti3MC2 (M = Al, Si and Ge) | |
| Y. C. Zhou; Z. M. Sun; X. H. Wang; S. Q. Chen | |
| 2001 | |
| Source Publication | Journal of Physics-Condensed Matter
 |
| ISSN | 0953-8984 |
| Volume | 13Issue:44Pages:10001-10010 |
| Abstract | 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. |
| description.department | chinese acad sci, inst met res, shenyang natl lab mat sci, high performance ceram div, shenyang 110016, peoples r china.;zhou, yc (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, high performance ceram div, 72 wenhua rd, shenyang 110016, peoples r china;yczhou@imr.ac.cn |
| Keyword | Electronic-structure Ti3sic2 Pseudopotentials |
| URL | 查看原文 |
| WOS ID | WOS:000172301500018 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/36959 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | Y. C. Zhou,Z. M. Sun,X. H. Wang,et al. Ab initio geometry optimization and ground state properties of layered ternary carbides Ti3MC2 (M = Al, Si and Ge)[J]. Journal of Physics-Condensed Matter,2001,13(44):10001-10010. |
| APA | Y. C. Zhou,Z. M. Sun,X. H. Wang,&S. Q. Chen.(2001).Ab initio geometry optimization and ground state properties of layered ternary carbides Ti3MC2 (M = Al, Si and Ge).Journal of Physics-Condensed Matter,13(44),10001-10010. |
| MLA | Y. C. Zhou,et al."Ab initio geometry optimization and ground state properties of layered ternary carbides Ti3MC2 (M = Al, Si and Ge)".Journal of Physics-Condensed Matter 13.44(2001):10001-10010. |
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