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

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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.