The Effect of Solute Elements Co-Segregation on Grain Boundary Energy and the Mechanical Properties of Aluminum by First-Principles Calculation

The segregation of solute atoms at grain boundary (GB) has an important effect on the GB characteristics and the properties of materials. The study of multielement co-segregation in GBs is still in progress and deserves further research at the atomic scale. In this work, first-principles calculations were carried out to investigate the effect of Mg and Cu co-segregation on the energetic and mechanical properties of the Al Σ5(210) GB. The segregation tendency of Mg at the GB in the presence of Cu is characterized, indicating a preference for substitutional segregation far away from Cu atoms. Cu segregation can facilitate the segregation of Mg due to their mutual attractive energy. The GB energy results show that Mg and Cu co-segregation significantly decreases GB energy and thus enhances the stability of the Al Σ5(210) GB. First-principles tensile test calculations indicate that Cu effectively counteracts the weakening effect of Mg segregation in the GB, particularly with the high concentration of Cu segregation. The phenomenon of Cu compensating the strength of the GB is attributed to an increase of charge density and the formation of newly formed Cu-Al bonds. Conversely, Mg segregation weakens the strengthening effect of Cu on the GB, but it can increase the strength of the GB when high concentrations of Cu atoms are present in the GB. The ICOHP and Bader charge analysis exhibits that the strengthening effect of Mg is attributed to charge transfer with surrounding Al and Cu, which enhances the Cu-Al and Al-Al bonds. The results provide a further understanding of the interplay between co-segregated elements and its influence on the energetic and mechanical properties of grain boundary.