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Heating rate effects for the melting transition of Pt-Ag-Au nanoalloys |
| Hüseyin Yıldırım1,† and Ali Kemal Garip2 |
1 Yenice Vocational School, Karabuk University, Karabuk, Turkey;
2 Department of Physics, Zonguldak Bulent Ecevit University, Zonguldak, Turkey |
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Abstract The classical molecular dynamics simulations in canonical NVT ensemble conditions are used to investigate the melting transition in different heating rates of Pt-Ag-Au ternary nanoalloys. In order to obtain the initial configurations used in the molecular dynamics simulations, optimizing the chemical ordering of Pt13AgnAu42-n (n=0-42) ternary nanoalloys was performed using the Basin-Hopping algorithm which would not allow changes in the icosahedron structure. The Gupta many-body potential was used to model interatomic interactions in both molecular dynamics simulations and optimization simulations. The melting transitions of selected Pt-Ag-Au nanoalloys were explored using caloric curves and Lindemann parameters. There have been two identified types of melting mechanisms, one includes sudden jump behavior in the caloric curve and the other is an isomerization while melting transition. The temperature range in which the isomerization takes place depends on the heating rate value.
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Received: 25 January 2021
Revised: 08 March 2021
Accepted manuscript online: 12 March 2021
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PACS:
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36.40.-c
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(Atomic and molecular clusters)
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65.80.-g
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(Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)
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Corresponding Authors:
Hüseyin Yıldırım
E-mail: huseyinyildirim@karabuk.edu.tr
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Cite this article:
Hüseyin Yıldırım and Ali Kemal Garip Heating rate effects for the melting transition of Pt-Ag-Au nanoalloys 2021 Chin. Phys. B 30 108201
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