The influence of carbon and nitrogen on the electronic structure and hyperfine interactions in face-centred-cubic iron-based alloys

Abstract

Carbon and nitrogen austenites, modeled by Fe8N and Fe8C superstructures are\nstudied by full-potential LAPW method. Structure parameters, electronic and\nmagnetic properties as well as hyperfine interaction parameters are obtained.\nCalculations prove that Fe-C austenite can be successfully modeled by ordered\nFe8C superstructure. The results show that chemical Fe-C bond in Fe8C has\nhigher covalent part than in Fe8N. Detailed analysis of electric field gradient\nformation for both systems is performed. The calculation of electric field\ngradient allow us to carry out a good interpretation of Moessbauer spectra for\nFe-C and Fe-N systems.\n