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A ReaxFF potential for Al–ZnO systems

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journal contribution
posted on 07.03.2022, 17:14 authored by Iain BrownIain Brown, Roger SmithRoger Smith, Steven KennySteven Kenny
A reactive field force potential has been created in order to model the structural effects of low percentage dopant aluminium in a zinc oxide (ZnO) system. The potential’s parameters were fitted to configurations computed with density functional theory: binding energies were considered for surface structures and for Al in ZnO bulk crystals. Energies for Zn–Al alloys were also considered. Forces were fit to zero for all equilibrium structures and were also fitted for some non-equilibrium structures. As a first application of the model, the energetic deposition (0.1–40 eV) of an aluminium atom onto the polar surface of a ZnO ( 000 1 ¯ ) is considered. For low energies the Al atom attaches to two preferred sites on the surface but as the energy increases above ≈15 eV subplantation is preferred at near normal incidence, with high diffusion barriers between stable sites. At these energies, reflection of the Al atom occurs at incident angles above ≈ 55 ° .

Funding

Asahi Glass Europe

History

School

  • Science
  • Aeronautical, Automotive, Chemical and Materials Engineering

Department

  • Materials
  • Mathematical Sciences

Published in

Modelling and Simulation in Materials Science and Engineering

Volume

30

Issue

3

Publisher

IOP Publishing

Version

VoR (Version of Record)

Rights holder

© The Authors

Publisher statement

This is an Open Access Article. It is published by IOP Publishing under the Creative Commons Attribution 4.0 International Licence (CC BY 4.0). Full details of this licence are available at: https://creativecommons.org/licenses/by/4.0/

Acceptance date

11/01/2022

Publication date

2022-03-07

Copyright date

2022

ISSN

0965-0393

eISSN

1361-651X

Language

en

Depositor

Prof Roger Smith. Deposit date: 7 March 2022

Article number

035001

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