| Electronic Structure and Chemical Bond of Ti3SiC2 and Adding Al Element |
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| 引用本文： | MIN Xinmin LU Ning MEI Bingchu. Electronic Structure and Chemical Bond of Ti3SiC2 and Adding Al Element[J]. 武汉理工大学学报(材料科学英文版), 2006, 21(2): 21-24. DOI: 10.1007/BF02840831 |
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| 作者姓名： | MIN Xinmin LU Ning MEI Bingchu |
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| 作者单位： | [1]Department of Applied Chemistry, Wuhan University of Technology, Wuhan 430070, China [2]State Key laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China |
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| 基金项目： | 国家高技术研究发展计划(863计划) |
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| 摘 要： | The relation among electronic structure, chemical bond and property of Ti3SiC2 and Al-doped was studied by density function and discrete variation （ DFT- DVM） method. When Al element is added into Ti3 SiC2 , there is a less difference of ionic bond, which does not play a leading role to influent the properties. After adding Al, the covalent bond of Al and the near Ti becomes somewhat weaker, but the covalent bond of Al and the Si in the same layer is obviously stronger than that of Si and Si before adding. Therefore, in preparation of Ti3 SiC2 , adding a proper quantity of Al can promote the formation of Ti3 SiC2 . The density of stnte shows that there is a mixed conductor character in both of Ti3 SiC2 and adding Al element. Ti3 SiC2 is with more tendencies to form a semiconductor. The total density of state near Fermi lever after adding Al is larger than that before adding, so the electric conductivity may increase after adding Al.
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| 关 键 词： | Ti3SiC2 电子结构 化学键 铝掺杂 复合材料 |
| 收稿时间： | 2005-04-05 |
| 修稿时间： | 2005-12-28 |
Electronic structure and chemical bond of Ti3SiC2 and adding Al element |
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| Min Xinmin,Lu Ning,Mei Bingchu. Electronic structure and chemical bond of Ti3SiC2 and adding Al element[J]. Journal of Wuhan University of Technology. Materials Science Edition, 2006, 21(2): 21-24. DOI: 10.1007/BF02840831 |
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| Authors: | Min Xinmin Lu Ning Mei Bingchu |
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| Affiliation: | (1) Department of Applied Chemistry, Wuhan University of Technology, 430070 Wuhan, China;(2) State Key laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, 430070 Wuhan, China |
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| Abstract: | The relation among electronic structure, chemical bond and property of Ti_3SiC_2 and Al-doped was studied by density function and discrete variation (DFT-DVM) method. When Al element is added into Ti_3SiC_2, there is a less difference of ionic bond, which does not play a leading role to influent the properties. After adding Al, the covalent bond of Al and the near Ti becomes somewhat weaker, but the covalent bond of Al and the Si in the same layer is obviously stronger than that of Si and Si before adding. Therefore, in preparation of Ti_3SiC_2, adding a proper quantity of Al can promote the formation of Ti_3SiC_2. The density of state shows that there is a mixed conductor character in both of Ti_3SiC_2 and adding Al element. Ti_3SiC_2 is with more tendencies to form a semiconductor. The total density of state near Fermi lever after adding Al is larger than that before adding, so the electric conductivity may increase after adding Al. |
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| Keywords: | Ti3SiC2 doping of Al electronic structure chemical bond |
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