Abstract
The co-segregation behaviors of Zn and Ca at {101¯2} and {101¯1} twin boundaries (TBs) were investigated by analyzing the segregation energy and strain field on atomic-scale structures through the first-principles method. We pinpointed the co-segregation patterns at TBs with larger Ca atoms and smaller Zn atoms occupying the extension and compression sites, respectively. The enhanced propensity for TB segregation was found in the studied Mg–Zn–Ca alloys with increasing Zn contents. Furthermore, strain field analysis was performed to demonstrate the role of elastic strain relief in promoting TB segregation. The results are conducive to selecting multiple elements that may tailor twin properties and inspiring for the development of new high-performance Mg alloys.
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