Stress-Strain Characteristics of Iron: Insights from Molecular Dynamics Simulation

Abstract

This study investigates the stress-strain characteristics of iron using molecular dynamics simulations, employing the Embedded Atom Method with the Finnis-Sinclair (EAM/fs) potential. The research focuses on understanding the mechanical behavior of iron under tensile deformation at room temperature (300 K). By simulating the atomic interactions within a body-centered cubic (BCC) lattice structure, we analyze the material's response to applied strain. The results reveal the fundamental relationships between stress and strain during the deformation of single-crystal iron. Notably, the simulations provide insights into the onset of yielding and the material's overall flexibility, contributing to a better understanding of iron's mechanical properties. This work enhances the fundamental knowledge of iron and has implications for its applications in various engineering fields. It has been found that for single crystal iron having a box size of 28.6Å x 28.6Å x 57.2Å, the ultimate tensile strength is 9.26 GPa. Further visualization of deformation shows that a few BCC atoms are transformed into FCC, along with the formation of stacking faults at different strains. This overall atomistic insight can help to understand iron's mechanical behavior at the nanoscale. There are various uses of single-crystal iron, such as high-precision magnetic devices, high-temperature components, electromechanical systems, specialized nuclear and aerospace applications, etc. Thus, studying its mechanical behavior will be helpful and give researchers insight into designing and developing various iron products.