| Abstract Scope |
It is known that the limitations in the room temperature formability and ductility of Mg alloys, which have great potential as lightweight structural materials, can be overcome by adding rare-earth and other alloying elements. Such improvements may result in variations of grain boundary (GB) properties. In this talk, we present a study of the segregation and co-segregation of solute elements (such as Y, Ca, Zn, etc.) along metastable GBs and special twin boundaries in Mg using density functional theory (DFT), molecular dynamics (MD), and hybrid Monte Carlo (MC)/MD methods. Based on optimized configurations of segregated solute atoms and clusters, phenomena like solute drag effects on GB migration and dislocation-GB interactions during deformation are investigated. These solute effects depend on the GB misorientation and other GB structural features, which further affect the texture formation during recrystallization and the overall mechanical behavior of Mg alloys. |