Atomistic simulation of stacking faults in (001), (010), and (100) planes of cementite

Abstract

Molecular-dynamics method was used to study γ surfaces for the (001), (010), and (100) planes of cementite. Displacement vectors corresponding to stable stacking faults have been determined. The energy of these stacking faults has been calculated by the molecular-dynamics and ab initio methods. The energy of unstable stacking faults, which characterizes the tendency of a material to plastic relaxation, has been estimated. The reactions of the splitting of perfect dislocations have been suggested; the possibility of the propagation of stacking faults in the planes under consideration is discussed.