Austenite composition design at the atomic scale for the iron-based multi-component alloy as cast

The interatomic potential function for the iron-based multi-component alloy was constructed by fitting to the crystal structure data of this alloy from first-principles calculation. The effect of nickel on the stability of the austenite matrices of the iron-based multi-component alloys was examined by the obtained interatomic potential functions. And empirical formula, for carbides volume fractions of MC and M7C3, was obtained on the lever principle and phase diagram. The empirical formula was used to calculate the carbides volume fractions and compositions for the austenite matrix of iron-based multi-component alloy Fe–Cr–V–Ni–Si–C system. The composition design was studied theoretically on the Fe–Cr–V–Ni–Si–C iron-based alloy with austenite matrix as cast. The chemical composition of alloys and volume fractions of different phases were studied by EPMA, SEM and XRD. And the calculated results agree with those obtained from the XRD.