Electronic structure and atomic migration of the fourth, fifth, and sixth period atoms in aluminum alloys: First principles calculation

In this paper, the vacancy formation energy and the migration energy of the alloying atoms in the aluminum matrix were calculated using the density functional theory of the first principle. Firstly, the vacancy formation energy and the atomic migration energy of aluminum atom in the aluminum matrix were investigated, and the results show that the vacancy formation energy of aluminum atom is 0.70 eV and the migration energy of aluminum atom is 0.65 eV. Subsequently, the interaction between vacancy and alloying atoms in the fourth, fifth and sixth periods were calculated, the results show that the atom-vacancy interaction energy shows a near-parabolic trend with increasing atomic number in the same period. Finally, we have investigated the diffusion of alloy atoms within the aluminum matrix and found that the diffusion activation energy of alloy atoms in the aluminum matrix conforms to the hump distribution in the same period, the distribution of electrons outside the nucleus of the atom reasonably explains the occurrence of the above phenomenon. The results of our theoretical calculations provide a theoretical basis for the further design of new aluminum alloys.

Automated summary

In this study, the vacancy formation energy and the migration energy of alloying atoms in the aluminum matrix were calculated using density functional theory. The vacancy formation energy of aluminum atom was found to be 0.70 eV, and the migration energy was 0.65 eV. The interaction energy between vacancy and alloying atoms in different periods followed a near-parabolic trend with increasing atomic number. Additionally, the diffusion activation energy of alloy atoms in the aluminum matrix exhibited a hump distribution in the same period, which can be explained by the distribution of electrons outside the nucleus.