Energy of interaction between carbon impurities in paramagnetic $\gamma$-iron

  • Ponomareva, A. V.
  • Gornostyrev, Yu. N.
  • Abrikosov, I. A.
Abstract:
The energies of interaction between carbon impurity atoms in paramagnetic fcc iron (austenite) are calculated using electron density functional theory. Point defects in the paramagnetic matrix are described using a statistical approach that takes into account local magnetic fluctuations and atomic relaxation in the environment of impurity atoms. It is shown that, in addition to local deformations, magnetism significantly contributes to the energies of dissolution and interaction of carbon atoms. The values of the carbon-carbon interaction energy are indicative of a significant repulsion between these atoms in the first and second coordination spheres. The results of calculations are consistent with estimates obtained from experimental data on the activity of carbon impurity atoms in iron.
Year:
2015
Type of Publication:
Article
Journal:
Journal of Experimental and Theoretical Physics
Volume:
120
Number:
4
Pages:
716-724
ISSN:
1090-6509
DOI:
10.1134/S1063776115020193