A tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system

We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons of the transition metal, is used to obtain a transferable tight-binding model of the carbon-carbon, metal-metal and metal-carbon interactions applicable to binary systems. The Ni-C system is more specifically discussed. The successful validation of the potential for different atomic configurations indicates a good transferability of the model and makes it a good choice for atomistic simulations sampling a large configuration space. This approach appears to be very efficient to describe interactions in systems containing carbon and transition metal elements

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