Analysis of EET on Ca increasing the melting point of Mg17Al12 phase

The present investigation showed that the additions of Ca to the alloy AZ91 were mainly dissolved into the Mg17Al12 phase and increased its melting point and thermal stability, which would have great effects on the high- temperature properties of AZ91 alloy. The empirical electron theory (EET) of solid and molecules was used to calculate the valence electron structures (VES) of Mg17Al12 intermetallic compound with and without Ca addition. The results showed that Ca dissolving in Mg17Al12 phase increased the strength of bonds that control the thermal stability of Mg17Al12 phase. Additions of Ca also made the distribution of the valence electrons on the dominant bond network more uniform in the whole unit cell of Mg17Al12. The theoretical conclusions well account for the experimental results.     

Valence electron structure analysis of refining mechanism of Sc and Ti additions on aluminum

The mechanism of the difference of refining effect between Sc and Ti adding to aluminum can not be explained substantially with traditional theory. Valence electron structures of Al-Ti and Al-Sc alloys have been studied by using the empirical electron theory of solids and molecules (EET). The covalent bond electron numbers and interfacial electron density differences are calculated. The conclusion is that, in the two alloys, different covalent bond electron numbers of nucleation particles, and different electron densities on the interface between the second phase particles and the matrix, fundamentally lead to the difference of refining effect between Sc and Ti adding to aluminum. Supported by the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050003042)     

TiB_2等C_(32)型化合物价电子结构分析

根据余瑞璜提出的“固体分子的经验电子理论”,在徐万东和余瑞璜处理过渡金属化合物晶体结合能及熔点理论基础上 ,研究 Ti B2 等高性能材料电子结构 .发现 IVB,VB族元素的硼化物熔点都比相应的单质有较大提高 ,原因是组成元素的杂阶升高 ,单键半距随杂阶升高而逐渐下降 .其杂阶组合与结合能及熔点的密切联系 ,表明用经验电子理论进行电子结构分析可为材料设计提供有力的理论指导 .另外几种金属化合物的键距差分析和结合能及熔点的计算实现了传统固体理论不能进行的复杂结构晶体电子结构及性能分析     

无钴高强高韧钢中奥氏体相价的电子结构

利用固体与分子经验电子理论(EET)对无钴高强高韧钢奥氏体中含碳与不含碳晶胞的价电子结构进行了计算和分析·得到含碳晶胞的nA值大于不含碳晶胞的nA值,故在相的转变中主要考虑含碳晶胞的影响·在含碳晶胞中合金元素Ni,Si,Cr,Mo与碳原子形成偏聚区,且Ni,Si与C的结合力比Cr,Mo的大,偏聚区能降低C的扩散能力,阻碍位错运动,推迟马氏体相变;使基体中保持高度的位错,也会导致材料中有一定数量的残余奥氏体,并细化奥氏体晶粒,使转变的马氏体尺寸减小,这对材料的韧性有利·     

余氏理论中原子平均共价电子密度研究

在价电子理论中提出了原子平均共价电子密度的概念 ,计算了马氏体中典型结构单元内各晶面上的原子平均共价电子密度 .研究表明 :在相邻晶面上的原子平均共价电子密度应连续是不同结构类型单元相邻的必要条件 ,把此条件应用于余氏理论的价电子结构计算中 ,可以消除或减少多重解 .     

含合金元素γ-Fe晶胞价电子结构及其对相变过程的影响

利用固体与分子经验电子理论,对奥氏体中含合金元素γ-Fe晶胞的价电子结构进行了计算分析.结果表明,合金元素溶入γ-Fe晶胞后,其价电子结构发生了较大变化,Fe原子杂化态向较高杂阶迁移,其相结构因子均有不同程度的增加.同时晶胞内形成了由强键组成的八面体结构,阻碍了原子的移动,使得γ-Fe晶胞在相变过程中产生"类拖曳效应",提高过冷奥氏体的稳定性,亦会延缓马氏体相变的进程.     

Analysis of EET on Ca increasing the melting point of Mg17Al12 phase

The present investigation showed that the additions of Ca to the alloy AZ91 were mainly dissolved into the Mg₁₇Al₁₂ phase and increased its melting point and thermal stability, which would have great effects on the high-temperature properties of AZ91 alloy. The empirical electron theory (EET) of solid and molecules was used to calculate the valence electron structures (VES) of Mg₁₇Al₁₂ intermetallic compound with and without Ca addition. The results showed that Ca dissolving in Mg₁₇Al₁₂ phase increased the strength of bonds that control the thermal stability of Mg₁₇Al₁₂ phase. Additions of Ca also made the distribution of the valence electrons on the dominant bond network more uniform in the whole unit cell of Mg₁₇Al₁₂. The theoretical conclusions well account for the experimental results.     

快凝Al-Fe-V-Si-Nd合金中亚稳相Al_8Fe_4Nd的价电子结构及相变温度

应用固体与分子经验电子理论,对快凝(ＲＳ)Ａｌ Ｆｅ Ｖ Ｓｉ Ｎｄ合金中的复杂相Ａｌ８Ｆｅ４Ｎｄ的价电子结构进行了计算分析,并研究了相变温度与键络断开温度的关系·计算显示在Ａｌ８Ｆｅ４Ｎｄ合金相中存在１２种共价键,Ｆｅ Ｆｅ,Ａｌ(１) Ａｌ(１),Ｆｅ Ａｌ(２),Ａｌ(１) Ａｌ(２)键属于强键集团,Ｆｅ Ａｌ(１),Ａｌ(２) Ａｌ(２),Ａｌ(１) Ａｌ(２),Ａｌ(１) Ａｌ(１),Ｎｄ Ａｌ(１),Ｎｄ Ａｌ(２)键为次强键,而Ｎｄ Ｆｅ,Ａｌ(２) Ａｌ(２)键是弱键·分析表明,Ａｌ８Ｆｅ４Ｎｄ的分解与Ｎｄ Ａｌ(１),Ｎｄ Ａｌ(２)的断键温度有直接的关系,当温度升高至３...     

固体与分子经验电子理论中k公式的应用

作者曾考虑了s,pz,dz 轨道被价电子占据的几率 ,对固体与分子经验电子理论 (EET)中的k公式重新进行了量子力学推导 ,给出了一个新的k公式 .本文应用该公式分别对 3种可能的杂化 (s p杂化 ,s p d杂化和h态只有晶格电子的杂化 )进行了讨论 .结果表明 ,给出的k公式适应所有情况 ,且用该公式确定的固体原子杂化台阶的个数 ,比用EET给出的两个k公式确定的杂化台阶的个数少 ,初步解决了固体原子杂化态的不确定性问题 .     

Cu-Ni-Si合金的价电子结构分析

基于固体与分子经验电子理论(EET),对纯金属晶体Cu以及合金固溶体Cu-Ni、Cu-Si和Cu-Ni-Si进行价电子结构分析,建立相空间价电子结构计算模型和方法,从相空间价电子结构角度探讨合金元素的合金化行为。计算结果表明:Cu处于第15杂阶,Ni处于第8杂阶,Si处于第2杂阶,Cu-Ni-Si晶胞的最强键上共价电子数达到了0.45722,这说明合金元素Ni和Si的溶入,能够提高纯铜晶胞的原子键引力,强化铜基体。