Stability and structures of the ε-phases of iron nitrides and iron carbides from first principles

First-principles calculations were performed for the ε-phases and other iron carbides/nitrides with hexagonal close-packed Fe sublattices. Although these nitrides/carbides have similar crystal structures, they exhibit different chemical and physical properties. Relative to α-Fe, graphite and N2, all the ε-type nitrides are stable, while all the carbides are metastable. The lattice parameters of the ε-iron nitrides vary differently from those of the ε-carbides, as a function of the concentration of X (XN, C). The structural relationships of ε-Fe2X with η-Fe2X and ζ-Fe2X are discussed.