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

Research output: Contribution to journalArticleScientificpeer-review

Abstract

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.
Original languageEnglish
Article number135001
JournalJournal of Physics. Condensed Matter
Volume30
Issue number13
Number of pages14
ISSN0953-8984
DOIs
Publication statusPublished - 4 Apr 2018
MoE publication typeA1 Journal article-refereed

Fields of Science

  • 114 Physical sciences
  • Interatomic potential
  • Beryllium
  • Oxygen
  • Molecular dynamics
  • Density Functional Theory

Cite this

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title = "Analytical bond order potential for simulations of BeO 1D and 2D nanostructures and plasma-surface interactions",
abstract = "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.",
keywords = "114 Physical sciences, Interatomic potential, Beryllium, Oxygen, Molecular dynamics, Density Functional Theory",
author = "Jesper Byggm{\"a}star and Hodille, {Etienne A.} and Y. Ferro and Kai Nordlund",
year = "2018",
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language = "English",
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journal = "Journal of Physics. Condensed Matter",
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Analytical bond order potential for simulations of BeO 1D and 2D nanostructures and plasma-surface interactions. / Byggmästar, Jesper; Hodille, Etienne A.; Ferro, Y.; Nordlund, Kai .

In: Journal of Physics. Condensed Matter, Vol. 30, No. 13, 135001, 04.04.2018.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Analytical bond order potential for simulations of BeO 1D and 2D nanostructures and plasma-surface interactions

AU - Byggmästar, Jesper

AU - Hodille, Etienne A.

AU - Ferro, Y.

AU - Nordlund, Kai

PY - 2018/4/4

Y1 - 2018/4/4

N2 - 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.

AB - 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.

KW - 114 Physical sciences

KW - Interatomic potential

KW - Beryllium

KW - Oxygen

KW - Molecular dynamics

KW - Density Functional Theory

U2 - 10.1088/1361-648X/aaafb3

DO - 10.1088/1361-648X/aaafb3

M3 - Article

VL - 30

JO - Journal of Physics. Condensed Matter

JF - Journal of Physics. Condensed Matter

SN - 0953-8984

IS - 13

M1 - 135001

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