Insight into the melting mechanism of Na19Li36, Na36Li19 and Na54K1 nanoalloys by molecular dynamics simulations

Arianfar, Fatemeh; Behnejad, Hassan

doi:10.1007/s13738-019-01704-4

Cited by 1 publication

(1 citation statement)

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“…[34,35] Furthermore, 55 is a geometric magic number for icosahedron structures that have quasi-spherical shape and close-packed surface, and exhibit significant structural and electronic stability. [3,5] Although structural and dynamic properties of pure, binary and ternary nanoalloys with Pt, Ag and Au with 55 atoms have been investigated in detail, [3][4][5][6][7][36][37][38][39][40][41][42][43][44] there is still lacking of studies of heating rate effects on melting process, and structural properties of Pt-Ag-Au ternary core-shell nanoalloys with 55 atoms.…”

Section: Introductionmentioning

confidence: 99%

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

Yıldırım¹,

Garip²

2021

Chinese Phys. B

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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 Pt 13 Ag n Au 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.

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