Energy of interaction between carbon impurities in paramagnetic γ-iron

  • A. V. Ponomareva
  • Yu. N. Gornostyrev
  • I. A. Abrikosov
Electronic Properties of Solid

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.

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Copyright information

© Pleiades Publishing, Inc. 2015

Authors and Affiliations

  • A. V. Ponomareva
    • 1
  • Yu. N. Gornostyrev
    • 2
    • 3
  • I. A. Abrikosov
    • 1
    • 4
  1. 1.National University of Science and Technology ‘Moscow Institute Steel and Alloys’MoscowRussia
  2. 2.Institute of Quantum Materials ScienceYekaterinburgRussia
  3. 3.Institute of Metal PhysicsUral Branch of the Russian Academy of SciencesYekaterinburgRussia
  4. 4.Department of Physics, Chemistry, and Biology (IFM)Linköping UniversityLinköpingSweden

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