Molecular Dynamics Study on the Mechanical Properties of BCC Carbon Steel

Steel has been one of the most widely used materials in land and sea construction due to its advantageous properties, especially carbon steel. This study focuses on molecular dynamics simulation to demonstrate carbon steel’s mechanical behavior. A uniaxial tensile test was conducted for body-centered cubic (bcc) structured carbon steel and pure iron to learn the effect of carbon presence. Both simulation cells were simulated under temperature variation to reveal its effects. It was found that carbon steel is stronger than pure iron based on their value on yield and tensile strength, namely up to 2.434 GPa and 1.368 GPa respectively, which are stronger at room temperature. This study also revealed that carbon steel exhibits better elastic properties with a Young’s modulus of 285.749 GPa, compared to that of pure iron 230.117 GPa. Additionally, this molecular dynamic study also identified another phenomenon, such as brittle-to-ductile temperature of carbon steel at 340 K. Structural explanation is provided in the form of bcc structure fraction during the strain progression and under temperature variation. These findings provide a comprehensive molecular perspective to unveil mechanical properties of carbon steel.