Understandings of the Characteristic of Aluminium Alloys from an Electron-Atom Level

用DV-X团簇方法研究了多种合金化元素对铝电子结构的影响。合金化显著改变了材料的能级结构。例如，对于过渡金属，这种修正主要是由于d电子在费米能级附近的虚束缚态的出现。除极少数元素外，合金元素的离子活性随电负性单调变化。At OMS之间的键合顺序在很大程度上取决于合金元素。铝中三维杂质扩散的激活能可与计算的键级相关联。由于掺杂到铝中的3d杂质引起的剩余电阻率的增加也与费米能级上的虚束缚态密度有很好的相关性。此外，计算还表明，锰和铬可能是铝中的磁性杂质。

The influence of a number of alloying elements on the electronic structure of aluminium has been investigated by the DV-X cluster method. The energy level structure was modified remarkably by alloying. For transition metals, for instance, this modification was made mainly due to the appcarance of the virtual bound state of d electrons near the Fermi level. The ionicities of alloying elements change monotonously following the electronegativity except for a few elements. The bond order between at oms largely depends on alloying elements. Tfhe activation energy for the 3d impurity diffusion in aluminium can be related with the calculated bond order. An increment of the residual resistivity due to the 3d impurities doped into aluminium also correlates well with the virtual bound state density at the Fermi level. In addition, it is shown from calculations that Mn and Cr are probably the maganetic impurities in aluminium.