On the Possibility to Control an Atom Motion in a FCC Iron Nanocluster

Abstract

The energy of the isolated iron nanocluster was calculated by molecular mechanics method using the LennardJones potential depending on the position of impurity carbon atom and substitutional atoms of nickel. The cluster included a carbon atom, that drifted from an inside octahedral interstice to a direction x022y to the surface directly or to a tetrahedral interstice in x111y direction and after that in x222y direction to the surface. In addition one of 14 iron atoms was replaced by a nickel atom (or pair atoms), the position of which was changing during simulation. It is shown that there were positions of a nickel atom that significantly affected nanoclusters energy. The calculation results indicated that position of a carbon atom in the octahedral interstice was more energetically favorable than tetrahedral interstice in the case of fcc nanocluster. On the other side, the potential barrier was smaller in the direction x111y than in the direction x022y. This indicates that there are two ways for carbon atom to drift to the surface of the nanocluster. The positions of nickel atoms were identified, which significantly affected the height of potential barriers of a tetrahedral and an octahedral interstice and determined the possible direction of carbon atoms drift. This allows manipulating atoms at the surface of nanocluster.