First-principles study of alloying effect on FCC Fe-Mn alloy

High manganese steels possess attractive attributes such as lower density than traditional steels, low cost, and high toughness, which renders them suitable for applications in automotive and energy industries. Despite appealing properties, binary FCC Fe-Mn alloys containing higher Mn content suffers from low yield strength. Consequently, current study employs density functional theory (DFT) based ab initio calculations to investigate effect of alloying by introducing alloying elements (Ni, Cr, Al). This will aid in identifying elastic properties that correlates with yield strength. In both NM and AFM states, lattice parameters increase with increase in alloying element but decreases Young’s modulus in the former.