WEB Pressure-induced phase transformations in iron carbon under hydrostatic compressionFriday (25.09.2020) 09:45 - 10:00 M: Modelling and Simulation 2 Part of:
Pressure-induced phase transformations from body-centered cubic to hexagonal close-packed iron occur at pressures above 13 GPa. The contribution of alloying elements may change the transition pressure. Several studies have documented the role of different alloying elements on diffusionless phase transitions. However, iron-carbon under high-pressure conditions has not been analyzed in detail, although carbon forms the basis of modern steels. This study aims to determine the influence of interstitial carbon on the transformation mechanism. We performed molecular dynamics simulations using the Embedded Atom Method (EAM) to explore the potential relationship between carbon and the phase transition in iron. Our results show that octahedral sites are energetically favorable for interstitial carbon atoms. We find that carbon atoms tend to be trapped in tetrahedral sites during the transformation, which results in an increased threshold pressure.