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Atomistic simulations in the Fe C system

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Figure

Fig. 1. Electronic density maps of bcc Fe with C in T site projected onto two different planes of the unit cell
Fig. 3 shows a comparison of the two Fe potentials in the effective pair form and with the same value of the electronic density of the perfect lattice
Fig. 4. Pair interaction potentials used in this work.
Fig. 5. Relaxed configuration of C in (a) a bcc Fe (1 1 1) surface and in (b) a bcc Fe P
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