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

Jesper Byggmästar, Etienne A. Hodille, Y. Ferro, Kai Nordlund

Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

Abstrakti

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.
Alkuperäiskielienglanti
Artikkeli135001
LehtiJournal of Physics. Condensed Matter
Vuosikerta30
Numero13
Sivumäärä14
ISSN0953-8984
DOI - pysyväislinkit
TilaJulkaistu - 4 huhtik. 2018
OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

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