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Interaction between Substitutional and Interstitial Elements in α iron Studied by First principles Calculation

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Figure

Table 1Distance (in nm) between the C atom and the Fe atoms located at the 1st to 5th nearest neighbor sites from the C atom
Fig. 3Magnetic moment of (a) Ti atom and (b) C atom for different unitcell sizes and the number of grid points for the Brillouin-zone integrations.The magnetic moments of the C atom for n ¼ 128, k ¼ 2 � 2 � 2 are thesame as those for n ¼ 128, k ¼ 3 � 3 � 3.
Fig. 4Interaction energy between the Ti atom and the C atom for differentunit cell sizes and number of grid points for the Brillouin-zoneintegrations.
Fig. 7Magnetic moment of the Fe atom located at the 1st to 5th nearestneighbor sites from the substitutional 3d transition metal atom.
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