How Cr changes the dislocation core structure of α-Fe: the role of magnetism.

Cr is a critical alloying element in ferritic steels and its effect on the dislocation core structure of α-Fe is examined computationally using a quantum mechanics/molecular mechanics method. We find that Cr can significantly change the dislocation core structure of Fe where magnetism plays a crucial role. The strain-dependent magnetic interaction between Cr and the host Fe atoms is responsible for the dislocation core structure. When Cr is at the tension side of the slip plane, the Cr-Fe magnetic interaction is repulsive, which lowers the dislocation energy and pins the dislocation. When Cr occupies the compression side of the slip plane, the Cr-Fe interaction is attractive which increases the dislocation energy and promotes the dislocation to break away from Cr.