Effect of alloying on dislocation core; DFT study for improving mechanical properties

Tsuru, Tomohito   ; Chrzan, D. C.*

Solution strengthening is a well-known approach to tailoring the mechanical properties of structural alloys. Ultimately, the properties of the dislocation/solute interaction are rooted in the electronic structure of the alloy. Accordingly, we compute the electronic structure associated with, and the energy barriers to dislocation cross-slip. Using the example of a-type screw dislocations in Mg, we compute accurately the Peierls barrier to prismatic plane slip and argue that some elements should interact strongly with the studied dislocation, and thereby decrease the dislocation slip anisotropy in the alloy.