J Mater Sci Technol ›› 2002, Vol. 18 ›› Issue (02): 146-148.

• Research Articles • Previous Articles     Next Articles

First-principle Calculation of the Properties of Ti3SiC2

Duanwen SHI, Yanchun ZHOU   

  1. International Centre for Materials Physics, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China...
  • Received:1900-01-01 Revised:1900-01-01 Online:2002-03-28 Published:2009-10-10
  • Contact: Duanwen SHI

Abstract: The electronic and structural properties for Ti3SiC2 were studied using the first-principle calculation method. By using the calculated band structure and density of states, the high electrical conductivity of Ti3SiC2 are explained. The bonding character of Ti3SiC2 is analyzed in the map of charge density distribution.

Key words: First-principle calculation, Ti3SiC2, Charge density distribution