Nanoscale Physics

Calculation of the specific energy change in an iron-based BCC nanocluster
Nedolya A.V.1, Bondarenko N.V.1
1 Applied Physics and Nanomaterials Department, Zaporizhzhya National University. 66 Zhukovsky street, 69600 Zaporizhzhya, Ukraine. 
E-mail: avnedolya@hotmail.com

A Fe-based BCC small nanocluster was calculated at the non-equilibrium conditions with a carbon atom in octahedral interstitial site. Such a cluster was considered as a nanoscale analog of an iron α-phase. 
The chosen BCC iron nanosystem is regarded, as the prospective prototype of the nanomaterial in the medical, ecological, catalysis, fields as well as the nanopowders for 3D printers [1-3].
The possible directions of the carbon atom's motion to the surface and the specific energy changes are determined to take into account of substitutional nickel atom positions. The influence of the doped nickel atom on the energy-favorable direction of drift of the carbon atom is established. Estimates of specific energy changing were calculated in all possible positions of the nickel and carbon atoms.
The energetic reasons are determined that can explain the low solubility of carbon atoms in an iron BCC structure similar to ferrite. 

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