Electronic structure and structural properties of Ti4AlN3 investigated by ab initio calculations
文献类型：期刊论文
| 作者 | Z. M. Sun ; Y. C. Zhou |
| 刊名 | Journal of the Physical Society of Japan
 |
| 出版日期 | 2002 |
| 卷号 | 71期号:5页码:1313-1317 |
| 关键词 | electronic structure chemical bonding Ti4AlN3 ab initio pseudopotential calculations anisotropic bonding character titanium-silicon carbide liquid reaction process al-n system thermal-properties bonding properties ti3sic2 ceramics bulk ceramics temperature microstructure ti3gec2 |
| ISSN号 | 0031-9015 |
| 中文摘要 | The crystal structure, electronic structure and chemical bonding of Ti4AlN3 have been investigated by ab initio pseudopotential calculations. The equilibrium lattice parameters, atomic positions in the unit cell and bond lengths have been obtained by minimizing the total energy. The differences between the calculated and measured lattice constants are generally less than 1%. The electronic structure of Ti4AlN3 shows a metallic-like character and the 3d states of Ti dominate its electronic conductivity. The chemical bonding in Ti4AlN3 is an anisotropic metallic-covalent-ionic character. Ti-I,II and N atoms form strong covalent ionic bond in the Ti-II-N-II-Ti-I-N-I-Ti-I-NII-TiII-Al unit chain, while the bonding between Tin and Al is relatively weak. The strong covalent and ionic bonding in Ti4AlN3 is responsible for its high modulus and strength, while the metallic bonding results in its metallic properties. This kind of anisotropic bonding character results in the anisotropic properties of Ti4AlN3. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/36417]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | Z. M. Sun,Y. C. Zhou. Electronic structure and structural properties of Ti4AlN3 investigated by ab initio calculations[J]. Journal of the Physical Society of Japan,2002,71(5):1313-1317. |
| APA | Z. M. Sun,&Y. C. Zhou.(2002).Electronic structure and structural properties of Ti4AlN3 investigated by ab initio calculations.Journal of the Physical Society of Japan,71(5),1313-1317. |
| MLA | Z. M. Sun,et al."Electronic structure and structural properties of Ti4AlN3 investigated by ab initio calculations".Journal of the Physical Society of Japan 71.5(2002):1313-1317. |
入库方式： OAI收割
来源：金属研究所
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