抄録
We calculate systematically the atomic volume changes caused by Sc-Ge impurities in Al, using the formalism given by the Kanzaki model. All the parameters in the Kanzaki model, such as the Hellmann-Feynman (HF) forces and the lattice distortion, are calculated by the ab-initio calculations based on the generalized-gradient approximation in density functional formalism and the full-potential Korringa-Kohn-Rostoker (FPKKR) Green’s function method for point defects. Most of the calculated results agree very well (within the error of 5%) with the available experimental results. We found that the calculated results for the HF forces on the 1st-nearest neighboring host atoms around impurities are strongly correlated with the volume changes per impurity in Al. The magnetism of 3d transition-metal impurities (Cr, Mn, Fe) is also discussed.
