arXiv subjects

V. A. Timoshevskii

Publications and source records attributed to V. A. Timoshevskii.

2 recordsLinked to original sources

arXiv2000

Electronic structure, hyperfine interactions and disordering effects in iron nitride Fe4N

Iron nitride Fe4N is studied by full-potential LAPW method. Structure parameters, electronic and magnetic properties as well as hyperfine interaction parameters are obtained. We observe perfect agreement with experimental results. Hypothetical Fe4N structure was also calculated to study the influence of disordering effects on parameters of Moessbauer spectra. We performed detailed analysis of EFG formation on Fe nuclei including magnetization effects. We show that the formation of N-Fe-N local configuration is energetically favourable in nitrogen austenites.

cond-mat.mtrl-sci↗

arXiv2000

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.

cond-mat.mtrl-sci↗