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化学学报
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化学学报 ›› 2004, Vol. 62 ›› Issue (11): 1041-1048. 上一篇    下一篇

研究论文

3d过渡金属碳化物相稳定性和化学键的第一性原理研究

章永凡1,2, 林伟1, 王文峰1, 李俊篯1,2   

  1. 1. 福州大学化学系, 福州, 350002;
    2. 中国科学院物质结构研究所, 结构化学国家重点实验室, 福州, 350002
  • 投稿日期:2003-07-04 修回日期:2004-03-01 发布日期:2014-02-17
  • 通讯作者: 李俊篯,E-mail:quant@fzu.edu.cn E-mail:quant@fzu.edu.cn
  • 基金资助:
    国家自然科学基金(No20303002),福建省科技三项基金(No.K02012)和福州大学科技发展基金(Nos.XKJ-0105,XJB-0208)资助项目.

A First Principle Study on the Phase Stability and Chemical Bonding of the 3d Transition Metal Carbides

ZHANG Yong-Fan1,2, LIN Wei1, WANG Wen-Feng1, LI Jun-Qian1,2   

  1. 1. Department of Chemistry, Fuzhou University, Fuzhou 350002;
    2. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Fuzhou 350002
  • Received:2003-07-04 Revised:2004-03-01 Published:2014-02-17

PDF

766

被引次数

39

采用第一性原理方法对具有NaCl相、CsCl相以及WC相结构的3 d过渡金属碳化物MC(M=Sc～Ni)的电子结构进行了详细研究,研究结果表明,对于同一类型相结构的MC化合物具有相似的能带结构,均可用刚性带模型来描述,并由此得到了三种相统一的态密度(DOS)分布基于该DOS分布,通过分析费米能级附近DOS的大小并结合体系的结合能,对三种相的稳定性进行了探讨.结果表明,CsCl相构型最不稳定;对于3d电子数较少的MC化合物(M=Sc～V),以NaCl相为稳定构型;对于M=Cr～Ni的MC化合物,则以WC相为稳定相.此外,通过采用双子晶格模型,进一步从化学键角度对影响三种相稳定性的内在原因进行了探讨.

关键词: 过渡金属碳化物, 相稳定性, 化学键, 能带结构

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 Sc～V, the most stable phase is NaCl phase, and the WC phase is suitable for the MC compounds of Cr～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.

Key words: transition metal carbide, phase stability, chemical bonding, band structure