Abstract

The interaction of liquid and solid aluminum with the graphene and graphite surfaces is studied using the density functional theory and a molecular dynamics simulation. The Morse potential is parameterized using the results of ab initio calculations in order to describe the interaction between aluminum and carbon atoms. This potential is used to investigate the interaction of a molten aluminum drop with the (0001) graphite surface theoretically. The properties of the free aluminum melt surface and the contact surface formed upon wetting graphite by the molten drop are calculated. The calculation results agree well with the available experimental data.

中文翻译：

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铝-石墨烯和铝-石墨界面处的铝-碳相互作用

摘要

使用密度泛函理论和分子动力学模拟研究了液态和固态铝与石墨烯和石墨表面的相互作用。使用从头算的结果将莫尔斯电势参数化，以描述铝和碳原子之间的相互作用。从理论上讲，该电势用于研究熔融铝滴与（0001）石墨表面的相互作用。计算自由铝熔体表面和通过熔融液滴润湿石墨时形成的接触表面的特性。计算结果与现有实验数据吻合良好。