growth_of_silver_on_zinc_oxide_via_lattice_and_offlattice_adaptive_kinetic_monte_carlo.pdf (677.02 kB)

Growth of silver on zinc oxide via lattice and off-lattice adaptive kinetic Monte Carlo

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journal contribution
posted on 22.12.2017, 14:28 by Adam Lloyd, Roger Smith, Steven Kenny
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.

Funding

We acknowledge EPSRC (Grant No. EP/K000055/1 and EP/M018210/1) and AGC Glass Europe for partial funding.

History

School

  • Science

Department

  • Mathematical Sciences

Published in

Journal of Materials Research

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.

Publisher

Cambridge University Press (© Materials Research Society)

Version

AM (Accepted Manuscript)

Publisher statement

This work is made available according to the conditions of the Creative Commons Attribution 4.0 International (CC BY 4.0) licence. Full details of this licence are available at: http://creativecommons.org/licenses/ by/4.0/

Acceptance date

14/12/2017

Publication date

2018-01-23

Notes

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.

ISSN

0884-2914

eISSN

2044-5326

Language

en

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