Analysis of Valence Electronic Structures and Properties of MoSi2 And WSi2
PENG Ke; YI Maozhong; RAN Liping
State Key Laboratory for Powder Metallurgy;Central South University; Changsha; 410083
Cite this article:
PENG Ke; YI Maozhong; RAN Liping. Analysis of Valence Electronic Structures and Properties of MoSi2 And WSi2. Acta Metall Sin, 2006, 42(11): 1125-1129 .
Abstract According to the empirical electron theory of solids and molecules, the valence electron structure of MoSi2 and WSi2 were quantitatively studied, and the values of valence electrons on every bond in MoSi2 and WSi2 crystals were calculated by the method of bond length difference. The results showed that the strongest bonds in the unit cells of MoSi2 and WSi2 were Mo－Si and W－Si bond along <331> direction separately, whose valence electron numbers and the bond energy have great impact on the hardness and melting point of MoSi2 and WSi2 phases, respectively. Since the numbers of lattice electrons in a crystal influence its conductivity and plasticity, and there were lattice electrons with higher densities in MoSi2, the conductivity and plasticity of MoSi2 were better than WSi2. Also, it is infered that the brittleness of MoSi2 and WSi2 could be explained primarily by a heterogeneity of bond distribution.
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