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Size and composition effect on structural properties and melting behaviors of Cu–Ag–Au ternary nanoalloys
International Journal of Modern Physics C ( IF 1.9 ) Pub Date : 2020-02-19 , DOI: 10.1142/s0129183120500783
Huseyin Yildirim 1 , Haydar Arslan 2
Affiliation  

Structural optimization of ternary Cu–Ag–Au nanoalloys with 38 and 55 atoms was performed using the basin-hopping algorithm and the Gupta many-body potential was adopted to model interatomic interactions. The optimization results show that, while the Ag atoms prefer to segregate to the surface, Cu atoms were located at the core of the nanoalloy due to the higher surface and cohesive energy, whereas Au atoms mainly are located on the surface of the nanoalloys. It is found that the size has little effect on the segregation phenomena of Cu, Ag and Au atoms in the Cu–Ag–Au ternary nanoalloy. We estimated the melting temperatures of Cu–Ag–Au ternary nanoalloys using caloric curves and Lindemann index data obtained from classical molecular dynamics (MD) simulations. The results showed that the melting temperature is closely associated with the size and composition of the nanoalloys and varying the composition gives rise to a fluctuation in melting temperatures. Also, structural evolutions and dynamical behaviors of nanoalloys in melting process are investigated with root mean square displacement (RMSD).

中文翻译:

尺寸和成分对 Cu-Ag-Au 三元纳米合金结构性能和熔融行为的影响

使用跳盆算法对具有 38 和 55 个原子的三元 Cu-Ag-Au 纳米合金进行结构优化,并采用 Gupta 多体势来模拟原子间相互作用。优化结果表明,虽然Ag原子倾向于偏析到表面,但Cu原子由于较高的表面和内聚能而位于纳米合金的核心,而Au原子主要位于纳米合金的表面。发现尺寸对Cu-Ag-Au三元纳米合金中Cu、Ag和Au原子的偏析现象影响不大。我们使用热量曲线和从经典分子动力学 (MD) 模拟获得的林德曼指数数据估计了 Cu-Ag-Au 三元纳米合金的熔化温度。结果表明,熔化温度与纳米合金的尺寸和成分密切相关,改变成分会引起熔化温度的波动。此外,利用均方根位移 (RMSD) 研究了纳米合金在熔化过程中的结构演变和动力学行为。
更新日期:2020-02-19
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