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• W2590081763 abstract "The energy of the isolated iron-nickel nanocluster was calculated by molecular mechanics method using Lennard-Jones potential. The cluster included a carbon atom that drifted from an inside octahedral interstice to a tetrahedral interstice in $$ <overset{-}{1}11> $$ direction and after that in <222> direction to the surface. In addition, one of 14 iron atoms was replaced by a nickel atom, the position of which was changing during simulation. The energy of the nanocluster was estimated at the different interatomic distances. As a result of simulation, the optimal interatomic distances of Fe-Ni-C nanocluster was chosen for the simulation, in which height of the potential barrier was maximal and face-centered cubic (FCC) nanocluster was the most stable. It is shown that there were three main positions of a nickel atom that significantly affected nanocluster’s energy. The calculation results indicated that position of the 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 $$ <overset{-}{1}11> $$ than in the direction <022>. This indicates that there are two ways for carbon atom to drift to the surface of the nanocluster." @default.
• W2590081763 created "2017-03-03" @default.
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• W2590081763 date "2017-02-21" @default.
• W2590081763 modified "2023-09-25" @default.
• W2590081763 title "Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice" @default.
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• W2590081763 doi "https://doi.org/10.1186/s11671-017-1919-x" @default.
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