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Title: Energy of interaction between carbon impurities in paramagnetic γ-iron

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.
Authors:
 [1] ;  [2] ;  [1]
  1. National University of Science and Technology ‘Moscow Institute Steel and Alloys’ (Russian Federation)
  2. Institute of Quantum Materials Science (Russian Federation)
Publication Date:
OSTI Identifier:
22472305
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Experimental and Theoretical Physics; Journal Volume: 120; Journal Issue: 4; Other Information: Copyright (c) 2015 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; AUSTENITE; CARBON; DEFORMATION; DISSOLUTION; ELECTRON DENSITY; FCC LATTICES; FLUCTUATIONS; IRON; MATRIX MATERIALS; PARAMAGNETISM; POINT DEFECTS; RELAXATION