Energy of interaction between carbon impurities in paramagnetic γ-iron
- Institute of Quantum Materials Science (Russian Federation)
- National University of Science and Technology ‘Moscow Institute Steel and Alloys’ (Russian Federation)
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.
- OSTI ID:
- 22472305
- Journal Information:
- Journal of Experimental and Theoretical Physics, Vol. 120, Issue 4; Other Information: Copyright (c) 2015 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7761
- Country of Publication:
- United States
- Language:
- English
Similar Records
On the theory of interactions and thermodynamic properties of carbon atoms in hcp and fcc iron
C-C interaction in iron-base austenite and interpretation of Moessbauer spectra