ELEMENTARY DIFFUSION PROCESSES IN AL-CU-ZN ALLOYS: AN AB INITIO STUDY

S. GRABOWSKI, P. ENTEL
2000 Structure and Dynamics of Heterogeneous Systems  
The vacancy formation and migration energy of Al as well as the migration energies of Cu and Zn impurities were calculated at T = 0 K using the Local-Density Approximation based on ultrasoft pseudopotentials. Diffusion processes were studied in supercells with 32 and 108 lattice sites. Furthermore the effect of Cu and Zn atoms on the activation energy for diffusion jumps of Al atoms in an ordered Al-Cu-Zn system was investigated. In each case relaxation of atoms around the defect was taken into
more » ... fect was taken into account by relaxing all atoms in the supercell.
doi:10.1142/9789812793652_0005 fatcat:iyqod3sgnnd7tpa5l3qcd4hav4