Ab initio calculations of some atomic and point defect interactions involving C and N in Fe

Abstract

The critical importance of interstitial impurities in bcc metals has been well established over many years. Ab initio calculations based on the density functional theory offer a powerful means to revisit this subject and the present article is focused on the interactions of C and N atoms with point defects in Fe. The structures and relative stabilities of different configurations as well as their formation and binding energies have been determined. The consequences of the obtained results are discussed.

Acknowledgements

This work is part of the “REVE” (virtual reactor) international project. This research was supported by the C.I.N.E.S. and I.D.R.I.S. French national computational centres as well as by the C.R.I. of the U.S.T.L. Part of this work was done on the supercomputer at CEA Grenoble in the framework of an EDF-CEA contract.