The wetting characteristics of copper droplets on tungsten surfaces on atomic scale: A molecular dynamics simulation

XJ Lv and CH Guan and ZX Han and HB Zhang and QS Liu, COMPUTATIONAL MATERIALS SCIENCE, 174, 109487 (2020).

DOI: 10.1016/j.commatsci.2019.109487

In recent years, the tungsten-copper composite has attracted much attention due to many excellent performances. In the present work, the wetting behaviors of Cu droplets on W (1 0 0), (1 1 0) and (1 1 1) surfaces had been investigated by molecular dynamics (MD) simulations. Results show that a precursor film with single atomic layer will form on W surfaces. The precursor films showed the anisotropic diffusion due to the difference of diffusion barrios along different directions. Only on the W (1 1 0) surface, the precursor film presents a circle. The precursor film is an oval shape on the W (1 0 0) surface and that is similar to the shape of a triangle on W (1 1 1) surface but the shape of Cu droplet on the W (1 1 1) surface is a circle. The Cu droplet on the W (1 1 1) has the best wettability than others due to the effects of both precursor films and the alloying effect. The Cu droplet on the W (1 1 0) surface has the worst wettability. In addition, the potential of mean force (PMF) analysis was applied to further character the wettability. Besides, the effect of both temperature and substrate structure on wettability was also studied, which shows that the wettability increases with the increased temperature. Moreover, the grooved surface can greatly advance the wetting kinetics along the grooves direction, but in the perpendicular direction, the effect is opposite.

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