Computer Simulation of Energy Parameters and Magnetic Effects in Fe-Si-C Ternary Alloys

Computer Simulation of Energy Parameters and Magnetic Effects in Fe-Si-C Ternary Alloys The paper presents ab initio simulation with the WIEN2k software package of the equilibrium structure and properties of silicon and carbon atoms dissolved in iron with the body-centered cubic crystal system of the lattice. Silicon and carbon atoms manifest a repulsive interaction in the first two nearest neighbors, in the second neighbor the repulsion being stronger than in the first. In the third and next-nearest neighbors a very weak repulsive interaction occurs and tends to zero with increasing distance between atoms. Silicon and carbon dissolution reduces the magnetic moment of iron atoms. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Russian Physics Journal Springer Journals

Computer Simulation of Energy Parameters and Magnetic Effects in Fe-Si-C Ternary Alloys

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Publisher
Springer US
Copyright
Copyright © 2018 by Springer Science+Business Media, LLC, part of Springer Nature
Subject
Physics; Physics, general; Optics, Lasers, Photonics, Optical Devices; Condensed Matter Physics; Nuclear Physics, Heavy Ions, Hadrons; Theoretical, Mathematical and Computational Physics
ISSN
1064-8887
eISSN
1573-9228
D.O.I.
10.1007/s11182-018-1392-8
Publisher site
See Article on Publisher Site

Abstract

The paper presents ab initio simulation with the WIEN2k software package of the equilibrium structure and properties of silicon and carbon atoms dissolved in iron with the body-centered cubic crystal system of the lattice. Silicon and carbon atoms manifest a repulsive interaction in the first two nearest neighbors, in the second neighbor the repulsion being stronger than in the first. In the third and next-nearest neighbors a very weak repulsive interaction occurs and tends to zero with increasing distance between atoms. Silicon and carbon dissolution reduces the magnetic moment of iron atoms.

Journal

Russian Physics JournalSpringer Journals

Published: Jun 4, 2018

References

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