Heating rate effects for the melting transition of Pt-Ag-Au nanoalloys

doi:10.1088/1674-1056/abee09

摘要/Abstract

摘要： 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 Pt₁₃Ag_nAu_42-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.

关键词: chemical ordering, melting, optimization, nanoalloys

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 Pt₁₃Ag_nAu_42-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.

Key words: chemical ordering, melting, optimization, nanoalloys

中图分类号: (Atomic and molecular clusters)

36.40.-c

65.80.-g (Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)

Hüseyin Yıldırım and Ali Kemal Garip. Heating rate effects for the melting transition of Pt-Ag-Au nanoalloys[J]. 中国物理B, 2021, 30(10): 108201-108201.

Hüseyin Yıldırım and Ali Kemal Garip. Heating rate effects for the melting transition of Pt-Ag-Au nanoalloys[J]. Chin. Phys. B, 2021, 30(10): 108201-108201.

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