Aluminum-Carbon Interaction at the Aluminum-Graphene and Aluminum-Graphite Interfaces

被引：9
作者：
Reshetniak, V. V. [1 ]
Aborkin, A. V. [2 ]
机构：
[1] Troitsk Inst Innovat & Fusion Res, Moscow 108840, Russia
[2] Vladimir State Univ, Vladimir 600000, Russia
来源：
JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS | 2020年 / 130卷 / 02期
基金：
俄罗斯科学基金会;
关键词：
3RD-ORDER ELASTIC-CONSTANTS; EMBEDDED-ATOM METHOD; SURFACE-TENSION; INTERATOMIC POTENTIALS; MOLECULAR-DYNAMICS; MATRIX COMPOSITES; PURE ALUMINUM; COMPUTER-SIMULATION; LOAD-TRANSFER; BULK MODULUS;
D O I：
10.1134/S1063776120010173
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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.
引用
收藏
页码：214 / 227
页数：14
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