Elaboration of atomic model for ab initio calculation of the ferrite/cementite interface

The work describes constructing a supercell for ab initio modelling of ferrite/cementite interface in pearlite microsctructure of iron–carbon alloys. Bagaryatskii type orientation relationship between the two phases was accepted, with habit plane $(101)_c \parallel(112)_\alpha$. Optimization of ab initio modelling parameters was also performed using WIEN2k package.