• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
成果搜索

author:

Zhang, YF (Zhang, YF.) [1] (Scholars:章永凡) | Lin, W (Lin, W.) [2] | Wang, WF (Wang, WF.) [3] | Li, JQ (Li, JQ.) [4]

Indexed by:

SCIE PKU CSCD

Abstract:

The electronic structures of MC compounds (M = 3d transition metal) in NaCl CsCl and WC phases have been investigated by using the first principle method. The calculated results indicate that the band structures of the MC compounds in the same phase are similar, and as a result of the rigid band model, we obtained the uniform distribution of the density of states (DOS) for MC compounds in three phases. According to the DOS value near the Fermi level and the calculated cohesive energy, the relative stability for three phases can be determined. For the MC compounds in CsCl phase, it exhibits the bad phase stability. For the MC compounds of Se similar to V, the most stable phase is NaCl phase, and the WC phase is suitable for the MC compounds of Cr similar to Ni. Moreover, the chemical bonding of MC compounds in three phases has been studied by using the two-sublattice model, and their influences on the phase stability are also discussed.

Keyword:

band structure chemical bonding phase stability transition metal carbide

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
  • [ 2 ] Acad Sinica, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 章永凡

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

Show more details

Related Keywords:

Source :

ACTA CHIMICA SINICA

ISSN: 0567-7351

CN: 31-1320/O6

Year: 2004

Issue: 11

Volume: 62

Page: 1041-1048

0 . 8 9 5

JCR@2004

1 . 7 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:2

Cited Count:

WoS CC Cited Count: 8

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

Online/Total:467/9730102
Address:FZU Library(No.2 Xuyuan Road, Fuzhou, Fujian, PRC Post Code:350116) Contact Us:0591-22865326
Copyright:FZU Library Technical Support:Beijing Aegean Software Co., Ltd. 闽ICP备05005463号-1