Department of Materials Engineering, KU Leuven, Kasteelpark Arenberg 44, Box 2450, 3001, Leuven, Belgium.
Faculty of Mechanical Engineering, Silesian University of Technology, Konarskiego 18A, 44-100, Gliwice, Poland.
Sci Rep. 2023 Mar 21;13(1):4642. doi: 10.1038/s41598-023-31844-w.
This work presents a study on the surface tension of liquid Aluminum-Nickel (Al-Ni) alloys. Obtaining adequate values of surface tension for this system is not a simple task as these alloys present the formation of atomic clusters with short-range order at certain compositions, which dramatically influences surface tension. The Compound Forming Model predicts the influence of these clusters on surface tension, but experimental limitations have obstructed its validation due to deficient thermodynamic data. This work attempts to overcome some of these limitations by using Molecular Dynamics (MD). By comparing the obtained results from MD simulations with those of an equivalent system without clusters, it was possible to infer the role of the atomic clusters on Al-Ni surface tension. It was found that these clusters increase surface tension by decreasing the Al content at the surface. They achieve this reduction in Al content at the surface by trapping Al atoms and hindering their travel to the surface.
本工作研究了液态铝镍（Al-Ni）合金的表面张力。获得该体系足够准确的表面张力值并非易事，因为这些合金在某些成分下会形成具有短程有序的原子团簇，这会显著影响表面张力。复合形成模型（Compound Forming Model）预测了这些团簇对表面张力的影响，但由于缺乏热力学数据，实验限制阻碍了其验证。本工作试图通过使用分子动力学（MD）来克服其中的一些限制。通过将 MD 模拟获得的结果与没有团簇的等效系统进行比较，可以推断出原子团簇对 Al-Ni 表面张力的作用。结果发现，这些团簇通过降低表面的铝含量来增加表面张力。它们通过捕获铝原子并阻止它们向表面迁移来实现表面铝含量的降低。
