Analytical bond order potential for simulations of BeO 1D and 2D nanostructures and plasma-surface interactions

An analytical interatomic bond order potential for the Be-O system is presented. The potential is fitted and compared to a large database of bulk BeO and point defect properties obtained using density functional theory. Its main applications include simulations of plasma-surface interactions involvi...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2018-04, Vol.30 (13), p.135001
Main Authors: Byggmästar, J, Hodille, E A, Ferro, Y, Nordlund, K
Format: Article
Language:English
Subjects:
beryllium
Chemical Sciences
Condensed Matter
interatomic potential
Materials Science
molecular dynamics
or physical chemistry
oxygen
Physics
Theoretical and
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Summary:An analytical interatomic bond order potential for the Be-O system is presented. The potential is fitted and compared to a large database of bulk BeO and point defect properties obtained using density functional theory. Its main applications include simulations of plasma-surface interactions involving oxygen or oxide layers on beryllium, as well as simulations of BeO nanotubes and nanosheets. We apply the potential in a study of oxygen irradiation of Be surfaces, and observe the early stages of an oxide layer forming on the Be surface. Predicted thermal and elastic properties of BeO nanotubes and nanosheets are simulated and compared with published ab initio data.
ISSN:0953-8984
1361-648X
DOI:10.1088/1361-648X/aaafb3