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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2015
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/1501.07143 |
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| _version_ | 1866913665338310656 |
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| author | Jochym, Paweł T. Łażewski, Jan Sternik, Małgorzata Piekarz, Przemysław |
| author_facet | Jochym, Paweł T. Łażewski, Jan Sternik, Małgorzata Piekarz, Przemysław |
| contents | The structure, dynamics and stability of Fe-Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations and DFT molecular dynamics. The investigated systems included multi-shell and disordered nanoparticles of iron and platinum. The study is concerned with icosahedral particles with magic number of atoms (55): iron-terminated Fe$_{43}$Pt$_{12}$, platinum-terminated Fe$_{12}$Pt$_{43}$, and disordered Fe$_{27}$Pt$_{28}$. Additionally, the Fe$_6$Pt$_7$ cluster has been investigated to probe behaviour of extremely small Fe-Pt particles. Molecular dynamics simulations have been performed for a few temperatures between $T=150-1000$ K. The calculations revealed high structural instability of the Fe-terminated nanoparticles and a strong stabilising effect of the Pt-termination in the shell-type icosahedral particles. The platinum termination prevented disordering of the particle even at $T=1000$ K indicating very high melting temperatures of these Fe-Pt icosahedral structures. The analysis of evolution of the radial distribution function has shown significant tendency of Pt atoms to move to the outside layer of the particles -- even in the platinum deficient cases. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_1501_07143 |
| institution | arXiv |
| publishDate | 2015 |
| record_format | arxiv |
| spellingShingle | Dynamics and stability of icosahedral Fe-Pt nanoparticles Jochym, Paweł T. Łażewski, Jan Sternik, Małgorzata Piekarz, Przemysław Mesoscale and Nanoscale Physics The structure, dynamics and stability of Fe-Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations and DFT molecular dynamics. The investigated systems included multi-shell and disordered nanoparticles of iron and platinum. The study is concerned with icosahedral particles with magic number of atoms (55): iron-terminated Fe$_{43}$Pt$_{12}$, platinum-terminated Fe$_{12}$Pt$_{43}$, and disordered Fe$_{27}$Pt$_{28}$. Additionally, the Fe$_6$Pt$_7$ cluster has been investigated to probe behaviour of extremely small Fe-Pt particles. Molecular dynamics simulations have been performed for a few temperatures between $T=150-1000$ K. The calculations revealed high structural instability of the Fe-terminated nanoparticles and a strong stabilising effect of the Pt-termination in the shell-type icosahedral particles. The platinum termination prevented disordering of the particle even at $T=1000$ K indicating very high melting temperatures of these Fe-Pt icosahedral structures. The analysis of evolution of the radial distribution function has shown significant tendency of Pt atoms to move to the outside layer of the particles -- even in the platinum deficient cases. |
| title | Dynamics and stability of icosahedral Fe-Pt nanoparticles |
| topic | Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/1501.07143 |