Investigating the ductile to brittle transition phenomenon in binary Fe-Ni systems using molecular dynamics simulation

Ductile to brittle transition (DBT) phenomenon is commonly observed in BCC Fe-based systems, which significantly deteriorates their low temperature fracture toughness. Ni is known to be an effective alloying element to improve the low temperature toughness by reducing the ductile to brittle transition temperature (DBTT). The present article investigates the role of Ni in tailoring the DBT curve of BCC Fe by employing molecular dynamics (MD) simulation. Here, we performed mode-I loading of different pre-cracked systems (pure Fe, Fe-2 wt% Ni and Fe-4 wt% Ni alloys) over a temperature range of 1–800 K to construct their DBT curves. The DBT curves are subsequently correlated with the temperature sensitivity of fracture stress, which is estimated using the concept of critical strain energy release rate (GIC). The role of Ni in reducing the fracture stress sensitivity is responsible for decreasing the DBTT as well as the slope of the DBT region. The underlying mechanism is discussed in terms of the crack blunting effect of Ni which effectively increases the GIC and hence the fracture stress, particularly at the low temperature regimes. Besides, the significantly large strain rate imposed in MD simulation is mainly responsible for the higher DBTT values when compared with the experimental results. The present paper tackles this strain rate issue by using an appropriate strain rate sensitivity factor to rescale the simulated DBTT values down to the experimental ones, resulting in a good match between the simulated and experimental DBTT.