Investigation of the Phase Mechanism Behaviors of Fe-Cr-Ni alloy by Molecular Dynamics Simulation

Abstract

In the presented study, Fe-Cr-Ni ternary alloy system, which is classified as medium entropy alloys, was modelled using molecular dynamics (MD) simulation method. Model system was built at specific concentration ratios in accordance with the crystal lattice structures in the phase diagrams. The potential energy function based on the Grujicic-Zhou (GZ) type embedded atom method (EAM) was chosen as the potential function suitable for the system. The phase transformation mechanisms of the model system were investigated by applying heating-cooling processes on the most stable structures. In these processes, thermodynamic parameters such as temperature, volume, potential energy and density were calculated. In addition, the phase transformation mechanism and structural properties were analysed using radial distribution functions (RDF). Three-dimensional pictures of MD cells and the number of crystal structures were obtained using the visualization and analysis software via the atomic positions obtained during the transformations. In all these processes, the results obtained by the MD calculation method were interpreted and compared with the experimental data.

Keywords

• Fe-Cr-Ni
• Medium-entropy alloys
• Modelling
• Molecular dynamics

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