Tensile deformation behavior and generalized stacking fault energy surface of gamma-Fe23C6 by atomistic modelling

FF Xia and YP Chen and D Liang and ZY He, VACUUM, 202 (2022).

DOI: 10.1016/j.vacuum.2022.111180

To investigate the fatigue behavior of steel or Ni-based superalloy, it is necessary to identify the mechanism of crack initiation and non- uniform deformation by studying the mechanical properties of M23C6 carbides. The effects of temperature, vacancies, and void on the mechanical properties of M23C6 (M = Fe) carbides are investigated by the molecular dynamics method. Furthermore, in order to identify the slip system which is the most conductive to dislocation activity for M23C6 type carbides, based on the generalized stacking fault energy (GSFE) model of Fe23C6, the three-dimensional GSFE surface is calculated. The results show that Fe23C6 is more prone to cleavage fracture along the 110 direction than along the 100 and the 111 directions at the same temperature; the void size has a great effect on the tensile stress curve of Fe23C6 along the 100 direction but has little effect on the tensile stress curve along 110 and 111 directions. The slip of Fe23C6 on the (111) plane tends to follow the 11 2 direction, and Fe23C6 is more likely to produce the dislocation structure on the (111) plane than on the (110) plane.

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