Influence of carbon and nitrogen on electronic structure and hyperfine interactions in fcc iron-based alloys

Carbon and nitrogen austenites, modeled by Fe8N and Fe8C superstructures are studied by full-potential LAPW method. Structure parameters, electronic and magnetic properties as well as hyperfine interaction parameters are obtained. Calculations prove that Fe-C austenite can be successfully modeled by ordered Fe8C superstructure. The results show that chemical Fe-C bond in Fe8C has higher covalent part than in Fe8N. Detailed analysis of electric field gradient formation for both systems is performed. The calculation of electric field gradient allow us to carry out a good interpretation of Moessbauer spectra for Fe-C and Fe-N systems.Comment: 8 pages, 3 figures, IOP-style LaTeX, submitted to J. Phys. Condens. Matte

An Evaluation of the Fe-N Phase Diagram Considering Long-Range Order of N Atoms in γ'-Fe4N1-x and ε-Fe2N1-z

The chemical potential of nitrogen was described as a function of nitrogen content for the Fe-N phases α-Fe[N], γ'-Fe4N1-x, and ε-Fe2N1-z. For α-Fe[N], an ideal, random distribution of the nitrogen atoms over the octahedral interstices of the bcc iron lattice was assumed; for γ'-Fe4N1-x and ε-Fe2N1-z, the occurrence of a long-range ordered distribution of the nitrogen atoms over the octahedral interstices of the close packed iron sublattices (fcc and hcp, respectively) was taken into account. The theoretical expressions were fitted to nitrogen-absorption isotherm data for the three Fe-N phases. The α/α + γ', α + γ'/γ', γ'/γ' + ε, and γ' + ε/ε phase boundaries in the Fe-N phase diagram were calculated from combining the quantitative descriptions for the absorption isotherms with the known composition of NH3/H2 gas mixtures in equilibrium with coexisting α and γ' phases and in equilibrium with coexisting γ' and ε phases. Comparison of the present phase boundaries with experimental data and previously calculated phase boundaries showed a major improvement as compared to the previously calculated Fe-N phase diagrams, where long-range order for the nitrogen atoms in the γ' and ε phases was not accounted for