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arxiv: 0706.3695 · v2 · submitted 2007-06-25 · ❄️ cond-mat.mtrl-sci

Magnetism and local distortions near carbon impurity in γ-iron

classification ❄️ cond-mat.mtrl-sci
keywords carbondistortionsgammaimpurityironlocalnearstructure
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Local perturbations of crystal and magnetic structure of $\gamma$-iron near carbon interstitial impurity is investigated by {\it ab initio} electronic structure calculations. It is shown that the carbon impurity creates locally a region of ferromagnetic ordering with substantial tetragonal distortions. Exchange integrals and solution enthalpy are calculated, the latter being in a very good agreement with experimental data. Effect of the local distortions on the carbon-carbon interactions in $\gamma$-iron is discussed.

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