Ab Initio Study of Elastic and Mechanical Properties in FeCrMn Alloys

Mechanical properties of FeCrMn-based steels are of major importance for practical applications. In this work, we investigate mechanical properties of disordered paramagnetic fcc FeCr 10 ⁻ 16 Mn 12 ⁻ 32 alloys using density functional theory. The effects of composition and temperature changes on the magnetic state, elastic properties and stacking fault energies of the alloys are studied. Calculated dependencies of the lattice and elastic constants are used to evaluate the effect of the solid solution strengthening by Mn and Cr using a modified Labusch-Nabarro model and a model for concentrated alloys. The effect of Cr and Mn alloying on the stacking fault energies is calculated and discussed in connection to possible deformation mechanisms.