MoSi2和(Mo0.95,Nb0.05)Si2价电子结构及其性能分析
alculate and Analyze the Valence Electron Structure of MoSi2 and (Mo0.95,Nb0.05)Si2
根据固体与分子经验电子理论(EET)，采用键距差法(BLD)，分析了金属间化合物MoSi2的价电子结构与理论键能；依据EET理论在代位式固溶体中的平均原子模型，计算了(Mo0.95,Nb0.05)Si2的价电子结构与理论键能。结果表明：Nb微合金化改变了Mo原子和Si原子的杂化状态，从而使合金中相应的价电子结构参数和键能发生变化。与MoSi2相比，(Mo0.95,Nb0.05)Si2固溶体中共价电子数在总价电子数中所占的比例由65.87%增至80.61%，因而Nb微合金化可以提高MoSi2的强度；但是晶体晶格电子数由4.7141降低至2.5526，所以Nb微合金化会降低MoSi2的塑性。
Based on the empirical electron theory of solids and molecules (EET), the valence electron structure (VES) and theoretical bonds energy of MoSi2 was calculated by the bond length difference method (BLD). According to the average atomic model in substitutional solid solution of EET, the VES and theoretical bonds energy of (Mo0.95, Nb0.05)Si2 were analyzed. The results indicated that the Nb alloying into MoSi2 changed the hybridization state of Mo and Si atom, which correspondingly changed the parameters of VES. The ratio of covalent valence electron number to total number of valence electron in MoSi2 is 65.87%, compared with that of MoSi2, the ratio increase to 80.61% in (Mo0.95,Nb0.05)Si2, thus the addition of niobium can improve the strength of MoSi2. The lattice electron decrease from 4.7141 to 2.5526, which reduced the plasticity of MoSi2 by niobium microalloying.
刘伟生、冯培忠
晶体学冶金技术金属学、热处理
电子结构力学性能金属间化合物合金
Electronic structureMechanical propertiesIntermetallics compoundsAlloys
刘伟生,冯培忠.MoSi2和(Mo0.95,Nb0.05)Si2价电子结构及其性能分析[EB/OL].(2011-09-01)[2025-08-18].http://www.paper.edu.cn/releasepaper/content/201109-33.点此复制
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