The present study employed molecular dynamics (MD) simulations to investigate the deformation behavior of a ferrite/cementite (α-Fe/Fe3C) dual-phase system under ultra-high strain rate conditions. A systematic examination was conducted to investigate the effects of deformation temperature and loading direction (LD-I: loading on the ferrite side; LD-II: loading on the cementite side) on the mechanical properties, microstructural evolution, and strain transfer of the system. The results show that both the tensile strength and the maximum uniform plastic strain (plasticity) exhibit a non-monotonic variation with increasing temperature, first increasing and then decreasing, with the optimal strength-ductility synergy achieved. At the same deformation temperature, the strength and plasticity of the system under LD-I are significantly superior to those under LD-II conditions. The observed differences in mechanical properties are attributed to alterations in strain-transfer uniformity, atomic rearrangement activity, and crack-nucleation sites induced by temperature and loading direction. This study provides mechanistic insights into the dynamic failure of pearlitic steels under extreme conditions. These atomistic mechanisms can serve as a reference for multiscale modeling or for interpreting experiments under comparable dynamic loading.
Qin et al. (Mon,) studied this question.
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