Enhanced liquid metal wetting on oxide surfaces via patterned particles

J Park and T Phongpreecha and JD Nicholas and Y Qi, ACTA MATERIALIA, 199, 551-560 (2020).

DOI: 10.1016/j.actamat.2020.08.037

Liquid metals typically do not intrinsically wet oxide surfaces due to chemical dissimilarity, preventing the formation of well-bonded interfaces in many applications. This paper investigates how the wetting and spreading of liquid silver (Ag) droplets on oxide surfaces can be enhanced via patterned nickel (Ni) particles using multiscale modeling. First, a force field (FF) for an Ag/yttria-stabilized-zirconia system was developed by fitting the interfacial binding energy to density- functional theory (DFT) calculations. Then, molecular dynamics (MD) simulations using these FF parameters revealed that the good wetting of Ag on Ni caused Ag droplets to be attracted to the Ni particles, promoting spreading. Thus, the optimal hexagonal Ni pattern was shown to enhance the wetting area by 224% compared to a bare oxide surface. Second, an analytical model predicting the maximum possible enhancement in wetting area as a function of the intrinsic wetting angle, size of the Ag droplet, and size of the Ni particles was derived and validated with MD simulations, to generalize this method to other substrates. Both the analytical model and MD results suggested that the ability of Ni patterns to enhance the Ag wetting area becomes more significant as the wettability of substrate becomes worse. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

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