Study of Phase Transformations and Interface Evolution in Carbon Steel under Temperatures and Loads Using Molecular Dynamics Simulation

Carbon steel materials are widely used in mechanical transmission. Under different temperature and pressure service conditions, the microscopic changes of stress and strain that are difficult to detect and analyze by experimental means will lead to failure deformation, thus affecting their operational stability and life. In this study, the molecular dynamics method is used to simulate the heating–cooling phase transition process of common carbon steel materials. Austenite transformation temperatures of 980 K (0.2 wt.%) and 1095 K (0.5 wt.%) are acquired which is determined by the volume hysteresis before and after transformation, which is consistent with the results of JMatPro phase diagram analysis. The internal stress state of the material varies between compressive stress and tensile stress due to the change of phase structure, and the dislocation characteristics during the phase transition period are observed to change significantly. Then, an $\mathsf{\alpha }/\mathsf{\gamma }$ two-phase interface model is constructed to study the migration of the phase interface and the change of the phase structure by applying a continuously changing external load. At the same time, the transition pressure of $\mathsf{\alpha }\to \mathsf{ϵ}$ is obtained with a value of 37 GPa under three different initial loads showing the independence of the initial load and the historical path. Based on the molecular dynamics simulation and the phase diagram calculation of the carbon steel, the analysis method for the microstructure transformation and the stress–strain behavior of the phase interface under the external load can provide a reference for the design of microstructure and mechanical properties of alloy steel in the future.