Title of article
Electronic structure, hyperfine interactions and disordering effects in iron nitride Fe4N
Author/Authors
A.N. Timoshevskii، نويسنده , , A.N. and Timoshevskii، نويسنده , , V.A. and Yanchitsky، نويسنده , , B.Z. and Yavna، نويسنده , , V.A.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2001
Pages
7
From page
99
To page
105
Abstract
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 Mössbauer spectra. We performed detailed analysis of electric field gradient (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.
Journal title
Computational Materials Science
Serial Year
2001
Journal title
Computational Materials Science
Record number
1679132
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