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Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice
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 [Formula: see text] direction and after that in <222&g...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer US
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5319937/ https://www.ncbi.nlm.nih.gov/pubmed/28235374 http://dx.doi.org/10.1186/s11671-017-1919-x |
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author | Bondarenko, Natalya V. Nedolya, Anatoliy V. |
author_facet | Bondarenko, Natalya V. Nedolya, Anatoliy V. |
author_sort | Bondarenko, Natalya V. |
collection | PubMed |
description | 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 [Formula: see text] 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 [Formula: see text] than in the direction <022>. This indicates that there are two ways for carbon atom to drift to the surface of the nanocluster. |
format | Online Article Text |
id | pubmed-5319937 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Springer US |
record_format | MEDLINE/PubMed |
spelling | pubmed-53199372017-03-07 Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice Bondarenko, Natalya V. Nedolya, Anatoliy V. Nanoscale Res Lett Nano Express 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 [Formula: see text] 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 [Formula: see text] than in the direction <022>. This indicates that there are two ways for carbon atom to drift to the surface of the nanocluster. Springer US 2017-02-21 /pmc/articles/PMC5319937/ /pubmed/28235374 http://dx.doi.org/10.1186/s11671-017-1919-x Text en © The Author(s). 2017 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. |
spellingShingle | Nano Express Bondarenko, Natalya V. Nedolya, Anatoliy V. Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice |
title | Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice |
title_full | Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice |
title_fullStr | Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice |
title_full_unstemmed | Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice |
title_short | Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice |
title_sort | energy of the isolated metastable iron-nickel fcc nanocluster with a carbon atom in the tetragonal interstice |
topic | Nano Express |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5319937/ https://www.ncbi.nlm.nih.gov/pubmed/28235374 http://dx.doi.org/10.1186/s11671-017-1919-x |
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