Molecular dynamics simulation of wetting behaviors of Li on W surfaces

摘要

A modified analytic embedded atom potential has been developed for the Li-W system. The potential has been fitted to physical quantities derived from density functional theory calculations. It is shown that the new potential is capable of reproducing the solubility of solid solution for Li-W systems. The wetting behaviors between solid tungsten and liquid Li are examined by using molecular dynamics simulations. The MD simulation results for the Li droplet wetting on the W surface illustrated that our MAEAM potential model has a good forecasting ability for the contact angle of liquid Li on W the cleaning surface above the wetting temperature. And the results of Li film dewetting from the W surfaces are consistent with relative experimental results. It is believed that the potential can be used to investigate the surfaces wettability of liquid Li on W substrate. We also simulated the lithium droplet on grooved surface. It is shown that the grooving W surfaces can obviously improve the wetting of liquid Li on W surfaces. (C) 2016 Elsevier B.V. All rights reserved.