Electronic Structure and Chemical Bond of Ti3SiC2 and Adding Al Element

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...

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Bibliographic Details
Published in:Journal of Wuhan University of Technology. Materials science edition 2006-06, Vol.21 (2), p.21-24
Main Authors: Xinmin, Min, Ning, Lu, Bingchu, Mei
Format: Article
Language:English
Subjects:
Aluminum
Chemical bonds
Covalent bonds
Density
Electrical resistivity
Electronic structure
Silicon
Ti3SiC2
Titanium silicon carbide
化学键
复合材料
电子结构
铝掺杂
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Summary: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.
ISSN:1000-2413
1993-0437
DOI:10.1007/BF02840831