Computer Simulation of Atomic Structure and Hyperfine Interactions in Fe–C Austenite
A. M. Timoshevskii, S. O. Yablonovskii, V. I. Yeremin
Institute of Magnetism under NAS and MES of Ukraine, 36b Academician Vernadsky Blvd., UA-03142 Kyiv, Ukraine
Received: 18.11.2011. Download: PDF
A new method based on the principles of self-organization is designed. For researcher, the method does not require to set up initial model of the spectrum. A criterion of correspondence between the experimental and model spectra is evaluation of empirical risk. Result of calculation is a set of optimal spectra models proposed to the researcher. Our tests for a number of experimental spectra showed a high efficiency of the method. The method is used for analysis of experimental Mössbauer spectra of Fe$_{10}$C austenite. As compared with already known expansions, we obtained a new accurate expansion of the measured spectrum into one singlet and two doublet lines. To interpret the results, we performed first-principle FLAPW calculations of electronic structure and hyperfine interactions in several ordered Fe$_{32}$C$_{2}$ structures, which model FeC$_{0.0625}$ austenite. There is a good agreement between the measured data and the theoretical calculations.
Keywords: self-organization of mathematical models, minimization of empiric risk, carbonaceous austenite, Mossbauer spectrums, first-principle calculations.
PACS: 07.05.Kf, 61.05.Qr, 71.15.Ap, 71.15.Mb, 71.15.Nc, 76.80.+y, 82.80.Ej
DOI: https://doi.org/10.15407/ufm.12.04.451
Citation: A. M. Timoshevskii, S. O. Yablonovskii, and V. I. Yeremin, Computer Simulation of Atomic Structure and Hyperfine Interactions in Fe–C Austenite, Usp. Fiz. Met., 12, No. 4: 451—470 (2011) (in Russian), doi: 10.15407/ufm.12.04.451