Effect of Solute Ce, Mn, and Si on Mechanical Properties of Silicon Steel: Insights from DFT Calculations

The influence of solute Ce, Mn, and Si on the mechanical properties of silicon steel was investigated by first-principles calculation. Ce, Mn, and Si can all be solubilized in Fe matrix. Ce significantly reduces the incompressibility and rigidity of the system but also significantly improves the toughness and machinability. The effect of Mn on mechanical properties of the system is not obvious. Si has a significant effect on the improvement in incompressibility and rigidity but a limited effect on the improvement in toughness and machinability. The metallic bond strength of Fe–Ce, Fe–Mn, and Fe–Si doped systems is weaker than that of the pure Fe system, which can be used to explain the reduction in the incompressibility and rigidity of these doped systems. The relatively high electron cloud density in the doped system may be responsible for the increase in toughness.