"Nanoscale physics"

The carbon pair atoms' configurations in the body-centered tetragonal nanocluster Fe-Ni-C
Nedolya A.V.1, Kot O.I.1
1 Applied Physics and Nanomaterials Department, Zaporizhzhia National University. 66 Zhukovsky Street, 69600 Zaporizhzhia, Ukraine. 
E-mail: avnedolya@hotmail.com

The possible configuration of carbon pair atoms in body-centered tetragonal Fe-Ni nanocluster was calculated by the molecular dynamics method. The nickel atom positions were taken into account and were the substantial effect. Unlike the iron-carbon BCC phase, where the configuration exceeds when the carbon atoms are occupated the same of the interstitial site [1-2], the result of our calculations allows mixed configurations for carbon atoms in the nanocluster, which including 32 atoms. 
We used the residual method and the minimum energy changes in nanocluster taken into account to calculate [3]. The maximum nanocluster energy was in cases when a pair of carbon atoms occupied the octa-tetrahedral and tetra-tetrahedral interstitial spaces that ensure a maximum of BCC nanocluster tetragonality of Fe-Ni-C.

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