Brown_2022_Modelling_Simul._Mater._Sci._Eng._30_035001.pdf (3.29 MB)
A ReaxFF potential for Al–ZnO systems
journal contribution
posted on 2022-03-07, 17:14 authored by Iain Brown, Roger Smith, Steven KennySteven KennyA 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 EngineeringVolume
30Issue
3Publisher
IOP PublishingVersion
- VoR (Version of Record)
Rights holder
© The AuthorsPublisher 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
2022-01-11Publication date
2022-03-07Copyright date
2022ISSN
0965-0393eISSN
1361-651XPublisher version
Language
- en