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Title: Growth of silver on zinc oxide via lattice and off-lattice adaptive kinetic Monte Carlo
Authors: Lloyd, Adam L.
Smith, Roger
Kenny, Steven D.
Keywords: Crystal growth
Simulation
Kinetics
Issue Date: 2018
Publisher: Cambridge University Press (© Materials Research Society)
Citation: LLOYD, A.L., SMITH, R. and KENNY, S.D., 2018. Growth of silver on zinc oxide via lattice and off-lattice adaptive kinetic Monte Carlo. Journal of Materials Research, 33(7), pp. 847-856.
Abstract: The growth of Ag on ZnO was modelled using a reactive force field potential and a combination of molecular dynamics and adaptive kinetic Monte Carlo (AKMC) simulations. An adaptive lattice-based AKMC model is described as a method of extending timescales and length scales that can be simulated. Reusing previously found transitions to reduce computational time is discussed for both the lattice and offlattice AKMC approaches. With these methods, growth of over 1 monolayer’s worth of Ag is simulated corresponding to a real deposition time of up to 0.1 s. The results show that the deposited silver aggregates on the surface through mainly single atom moves with few concerted motions. Initially silver adatoms do not agglomerate and the energy barriers for silver dimers to form is larger than for them to break apart. The first layer of silver grows as a series of connected regions rather than forming well-defined centro-symmetric islands.
Description: This is an Open Access article, distributed under the terms of the Creative Commons Attribution licence (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted re-use, distribution, and reproduction in any medium, provided the original work is properly cited.
Sponsor: We acknowledge EPSRC (Grant No. EP/K000055/1 and EP/M018210/1) and AGC Glass Europe for partial funding.
Version: Accepted
URI: https://dspace.lboro.ac.uk/2134/27911
Publisher Link: https://doi.org/10.1557/jmr.2017.482
ISSN: 0884-2914
Appears in Collections:Published Articles (Maths)

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