Mg-Sc合金的价电子结构分析

Analysis on Valence Electron Structure of Mg-Sc Alloy

添加稀土元素Sc,可以显著提高镁合金的力学性能,特别是高温力学性能,通过余氏固体与分子经验价电子结构理论(EET)对Mg-Sc合金进行了价电子结构计算及分析,计算结果显示纯金属晶体Mg处于原子杂化态第三阶,Sc处于原子杂化态第五阶,Sc在镁基体中强化键能,有较强的固溶强化作用,Mg-Sc相可显著提高Mg合金的强度和高温抗蠕变性能,有效细化镁晶粒。

Adding RE element Sc to magnesium can improve the mechanical properties, especially the mechanical properties under higher temperature. The analysis was operated on the valence emectron structure of Mg-Sc alloy with the Empirical Electron Theory in solid and Molecules. Calculation show that magnesium is on the third hybrid level and scandium on the fifth hybrid level in pure metal crystal. The enhanced bond energy and Valence electron density illustrates that the solution strength effect of Sc is better. MgSc phase priority precipitated in aging process with high degree of coherent can significantly improve the strength and function of the creep resistance, efficiently refine grain of the magnesium alloy.