Theoretical study of interface structure and energetics in semicoherent Fe(001)/MX(001) systems ( M=Sc , Ti, V, Cr, Zr, Nb, Hf, Ta; X=C or N)

We perform a systematic ab initio study of the electronic and atomic structure of semicoherent interfaces between bcc Fe and NaCl MX ( M=Sc , Ti, V, Cr, Zr, Nb, Hf, Ta; X=C or N). The interface energetics is accessed by using a Peierls-Nabarro framework, in which ab initio data for the chemical interactions across the interface are combined with a continuum description to account for the elastic distortions. The key factors to the trends in the interface energy are identified and discussed with respect to the size of the misfit and the electronic structure of the MX phase. Our approach shows that the inclusion of lattice misfit can have a significant contribution to the interface energy (up to 1.5J/m² ) and must therefore be thoroughly accounted for in the interface description. The results will have important bearings on our ability to understand and describe precipitate stability in steels.