A density functional study on the phase stability and phase transitions at high pressure for TiC solid

作者：Zhang YF^*; Li JQ; Ding KN; Chen WK; Zhou LX

来源：Chemical Journal of Chinese Universities, 2003, 24(5): 863-867.

• transition metal carbides
• energy band structures
• chemical bonding
• phase stability
• density functional theory

Using the density function theory method based on the first principle, the electronic structures of TiC solid with the NaCl, WC and CsCl phases have been investigated. The calculated results indicate that, at the zero pressure, the order of relative stability for the three phases is NaCl phase>WC phase> CsCl phase, and this order can be explained by comparing the electronic states near the Fermi level. As the pressure increases, the CsCl phase is to be stable and the structural phase transitions from NaCl phase to CsCl phase occurs at about 475.9 GPa. The transition from CsCl phase to WC phase needs more higher pressure. Furthermore, the pressure-induced influences on the band structures, chemical bonding and charge densities of the three phases are also discussed.

• 出版日期2003-5
• 单位福州大学