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WEB Structure and chemical atom ordering of nanodroplet wetted to graphene-coated Cu substrate

Thursday (24.09.2020)
14:30 - 14:45 M: Modelling and Simulation 2
Part of:

Graphene is a 2D material, which has a great potential for many future applications due to its extraordinary properties [1]. It is a diffusion barrier and influences wetting of solid substrates by liquids as well as processes occurring at the interface [2]. Atomic interactions and spatial distribution of atoms near the solid-liquid interface are important for wettability of material as well as crucial in interfacial phenomena in chemical, biological and technological systems. Wetting of graphene has been investigated before, mainly using water [3], and droplets of pure metals [4] as wetting substances. Pure metals are rarely used in technical solutions due to their poor mechanical properties, and thereby, alloys are a convenient solution. As yet, no insight into the interactions between a Cu alloy nanodroplet and graphene/metal matrix has been given. Moreover, the impact of wetting on the structure-properties interplay has not been investigated.

Herein, we discuss structure, wetting, diffusive and interfacial properties of a Cu-Ag nanodroplet in contract with a graphene-coated Cu matrix by atomistic simulations compared with experiment. Structural and dynamic properties of the nanodroplet near the graphene-coated substrate have been studied as a function of graphene layer number and cooling rate. We also investigated chemical and topological atom order at the solid-liquid interface. The performed atomistic simulation allow us to understand the structural transitions in the drop by analyzing chemical and topological atom order in Cu –Ag alloy and kinetics at the solid-liquid interface.

[1] Singh, V., Joung, D., Zhai, L., Das, S., Khondaker, S. I., & Seal, S., 2011. Progress in materials science, 56(8), pp.1178-1271.

[2] Morrow, W. K., Pearton, S. J., & Ren, F., 2016. Small, 12(1), pp.120-134.

[3] Nguyen, C.T. and Kim, B., 2016. International Journal of Precision Engineering and Manufacturing, 17(4), pp.503-510.

[4] Kumar, S., 2018. Carbon, 138, pp.26-41.


Dipl.-Ing. Aleksandra Drewienkiewicz
Polish Academy of Sciences
Additional Authors:
  • Arkadiusz Żydek
    AGH University of Science and Technology
  • Marcela Trybuła
    Polish Academy of Sciences
  • Janusz Pstruś
    Polish Academy of Sciences