The Mechanism of Microcrack Initiation in Fe-C Alloy Under Tensile Deformation in Molecular Dynamics Simulation

YN Zeng and XK Miao and YJ Wang and YK Yuan and BB Ge and LJ Li and KH Wu and JG Li and YT Wang, MATERIALS, 18, 3865 (2025).

DOI: 10.3390/ma18163865

The microcrack initiation and evolution behavior of Fe-C alloy under uniaxial tensile loading are investigated using molecular dynamics (MD) simulations. The model is stretched along the z-axis at a strain rate of 2 x 109 s-1 and temperatures ranging from 300 to 1100 K, aiming to elucidate the microscopic deformation mechanisms during crack evolution under varying thermal conditions. The results indicate that the yield strength of Fe-C alloy decreases with a rising temperature, accompanied by a 25.2% reduction in peak stress. Within the temperature range of 300-700 K, stress-strain curves exhibit a dual-peak trend: the first peak arises from stress-induced transformations in the internal crystal structure, while the second peak corresponds to void nucleation and growth. At 900-1100 K, stress curves display a single-peak pattern, followed by rapid stress decline due to accelerated void coalescence. Structural evolution analysis reveals sequential phase transitions: initial BCC-to-FCC and -HCP transformations occur during deformation, followed by reversion to BCC and unidentified structures post-crack formation. Elevated temperatures enhance atomic mobility, increasing the proportion of disordered/unknown structures and accelerating material failure. Higher temperatures promote faster potential energy equilibration, primarily through accelerated void growth, which drives rapid energy dissipation.

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