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Geometries of edge and mixed dislocations in bcc Fe from first principles calculations

Fellinger, Michael R.; Tan, Anne Marie Z.; Hector Jr., Louis G.; Trinkle, Dallas R.

We use density functional theory (DFT) to compute the core structures of a_0[100](010) edge, a_0[100](011) edge, a_0/2[-1-11](1-10) edge, and a_0/2[111](1-10) 71 degree mixed dislocations in body-centered cubic (bcc) Fe. ...