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Atomistic analysis of the ultimate theoretical strength of cementite in the (100), (010) and (001) planes has been performed using the molecular dynamics method. To characterize fracture, the decohesion energy, the Griffith surface energy for crack planes and the brittle fracture parameter in the Rice-Thompson model have been calculated. It is demonstrated that crack blunting may occur only in the (001) plane due to plastic strain relaxation at its top. The fracture parameter is either too large, or plastic relaxation of stresses at the crack tip is impossible in the (010) and (100) planes due to the location geometry of the studied cleavage planes and the easiest modes of plastic relaxation. The crack in the (100) and (010) planes opens in a brittle way.

Ultimate theoretical strength of cementite in the (100), (010) and (001) planes