Calculation and analysis of the valence electron structure of MoSi₂ and (Mo_0.95, Nb_0.05)Si₂

详细信息    查看全文

• 作者：Weisheng Liu^a ; Peizhong Feng^a ; ^b ; ^{fengroad@163.com} ; Xiaohong Wang^a ; Jinan Niu^a ; Chengjin Shen^a ; Jiongtian Liu^b
• 关键词：A. Alloys ; A. Intermetallic compounds ; D. Electronic structure ; D. Mechanical properties
• 刊名：Materials Chemistry and Physics
• 出版年：2012
• 出版时间：15 February 2012
• 年：2012
• 卷：132
• 期：2-3
• 页码：515-519
• 全文大小：213 K

文摘

Based on the empirical electron theory (EET) of solids and molecules, the valence electron structure (VES) and theoretical bond 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 bond energy of (Mo_0.95, Nb_0.05)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 (Mo_0.95, Nb_0.05)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.