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author:

Zhang, YF (Zhang, YF.) [1] (Scholars:章永凡) | Li, JQ (Li, JQ.) [2] | Ding, KN (Ding, KN.) [3] (Scholars:丁开宁) | Chen, WK (Chen, WK.) [4] (Scholars:陈文凯) | Zhou, LX (Zhou, LX.) [5]

Indexed by:

SCIE PKU CSCD

Abstract:

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.

Keyword:

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

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 章永凡

    [Zhang, YF]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China

Email:

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Source :

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE

ISSN: 0251-0790

CN: 22-1131/O6

Year: 2003

Issue: 5

Volume: 24

Page: 863-867

0 . 7 9 6

JCR@2003

0 . 7 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:2

Cited Count:

WoS CC Cited Count: 2

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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