Magnetism and local distortions near carbon impurity in $\gamma$-iron

Abstract

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.

arXiv comment4 pages 3 figures. Final version, accepted to Phys.Rev. Lett

References in corpus (3)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Density functional simulation of small Fe nanoparticles

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