Molecular dynamics prediction of interfacial strength and validation through atomic force microscopy

U Galan and HA Sodano, APPLIED PHYSICS LETTERS, 101, 151603 (2012).

DOI: 10.1063/1.4758988

Molecular dynamics (MD) simulations are performed to calculate the interfacial energy between zinc oxide (ZnO) and graphitic carbon. The MD model consists of a ZnO slab and a single layer of graphitic carbon. The calculation was validated experimentally by atomic force microscopy (AFM) liftoff. A polishing process was applied to create a tip with a flat surface that was subsequently coated with a ZnO film allowing force displacement measurement on highly oriented pyrolitic graphite to validate the simulations. The MD simulation and AFM lift-off show good agreement with adhesive energies of 0.303 J/m(2) and 0.261 +/- 0.054 J/m(2), respectively. (C) 2012 American Institute of Physics.

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