论文部分内容阅读
为了预测Mg微合金化对MoSi2性能的影响,运用固体与分子经验电子理论(EET),采用键距差(BLD)以及平均原子模型的方法,对MoSi2和Mo(Si0.95,Mg0.05)2固溶体进行价电子结构分析,并计算各键键能。结果表明:Mg微合金化改变了Mo原子和Si原子的杂化状态,从而使相应的价电子结构参数发生变化。Mg微合金化之后,最强键上共价电子对数和键能降低,表明固溶体的熔点和硬度降低。共价电子数在总价电子数中所占比例下降,晶格电子数增加,因而Mg微合金化之后宏观上表现为材料的强度降低,但是塑性和导电性增加,脆性降低。
In order to predict the effect of Mg microalloying on the properties of MoSi2, MoSi2 and Mo (Si0.95, Mg0.05) were calculated by using empirical electron theory (EET), bond distance difference (BLD) and average atom model 2 solid solution for valence electron structure analysis, and calculate the bond energy. The results show that the micro-alloying of Mg changes the hybrid state of Mo atoms and Si atoms, and the corresponding valence electron structure parameters change. After Mg microalloying, the covalent electron logarithm and bond energy of the strongest bond decrease, indicating that the melting point and hardness of the solid solution decrease. The ratio of the number of covalent electrons to the total number of electrons decreased, and the number of lattice electrons increased. Therefore, the strength of the material was reduced macroscopically after Mg microalloying, but the plasticity and conductivity increased and the brittleness decreased.