非晶Fe—P合金的价电子结构

本文在“固体与分子经验电子理论”的基础上,通过推广的键距差分析,对非晶Fe-P合金的价电子结构进行了分析。结果表明,偏径向分布函数的峰位可视为实验健距,而偏径向分布函数第一峰下的面积可作为等同健距数目,所得结论在一级近似下是合理的。计算结果指出,Fe为B型双态杂化的13阶杂化,而P位于杂化态的第Ⅰ阶,Fe-P之间有很高的共价结合。

An Analysis of Valence Electron Structure of Amorphous Fe-P Alloy

The valence electron structure of amorphous Fe-P alloy was analyzed based on the "empiric electron theory of the solid and moleculs", by extend method of bond length difference analysis. The results indicate that the peak of the partial radial distribution function (RDF) of the alloy can be thought as the identical bond length, and the area of the frist peak of partial RDF as the number of the identical bond. The results is reasonable at the first approximation. The calculated results show the hybridization state of Fe atom is the l3 level of the B-type two hybridization state, and P atom is the first level of the hybridization. The relativity high covalent binding exists between Fe and Patoms.