Carbon solute–dislocation interactions and solute atmospheres for both edge and screw dislocations in body-centered cubic iron were computed from first principles using two approaches. First, the distortion tensor and elastic constants entering Eshelby’s model for the segregation of C atoms to a dislocation core in Fe were computed directly using an electronic-structure-based the total energy method. Second, the segregation energy was computed directly via first-principles methods. Comparison of the two methods suggests that the effects of chemistry and magnetism beyond those already reflected in the elastic constants do not make a major contribution to the segregation energy. The resulting predicted solute atmospheres were in good agreement with atom probe measurements.

Interactions between Carbon Solutes and Dislocations in BCC Iron. Y.Hanlumyuang, P.A.Gordon, T.Neeraj, D.C.Chrzan: Acta Materialia, 2010, 58[16], 5481-90