Molecular dynamics simulation of beryllium oxide irradiated by deuterium ions: sputtering and reflection

Research output: Contribution to journalArticleScientificpeer-review

Abstract

The sputtering and reflection properties of wurtzite beryllium oxide (BeO) subjected to deuterium (D) ions bombardment at 300 K with ion energy between 10 eV and 200 eV is studied by classical molecular dynamics. Cumulative irradiations of wurtzite BeO show a D concentration threshold above which an 'unphysical dramatic' sputtering is observed. From the cumulative irradiations, simulation cells with different D concentrations are used to run non-cumulative irradiations at different concentrations. Using a D concentration close to the experimentally determined saturation concentration (0.12 atomic fraction), the simulations are able to reproduce accurately the experimental sputtering yield of BeO materials. The processes driving the sputtering of beryllium (Be) and oxygen (O) atoms as molecules are subsequently determined. At low irradiation energy, between 10 eV and 80 eV, swift chemical sputtering (SCS) is dominant and produces mostly ODz molecules. At high energy, the sputtered molecules are mostly BexOy molecules (mainly BeO dimer). Four different processes are associated to the formation of such molecules: the physical sputtering of BeO dimer, the delayed SCS not involving D ions and the detachment-induced sputtering. The physical sputtering of BeO dimer can be delayed if the sputtering event implies two interactions with the incoming ion (first interaction in its way in the material, the other in its way out if it is backscattered). The detachment-induced sputtering is a characteristic feature of the 'dramatic' sputtering and is mainly observed when the concentration of D is close to the threshold leading to this sputtering regime.
Original languageEnglish
Article number185001
JournalJournal of Physics. Condensed Matter
Volume31
Issue number18
Number of pages17
ISSN0953-8984
DOIs
Publication statusPublished - 8 May 2019
MoE publication typeA1 Journal article-refereed

Fields of Science

  • ATOMISTIC SIMULATIONS
  • BEO
  • DIFFUSION
  • HYDROGEN
  • IMPLANTATION
  • JET
  • MODEL
  • RETENTION
  • beryllium oxide
  • deuterium
  • molecular dynamics
  • plasma-wall interactions
  • 114 Physical sciences

Cite this

@article{d74a644e300146469611634c607f4c35,
title = "Molecular dynamics simulation of beryllium oxide irradiated by deuterium ions: sputtering and reflection",
abstract = "The sputtering and reflection properties of wurtzite beryllium oxide (BeO) subjected to deuterium (D) ions bombardment at 300 K with ion energy between 10 eV and 200 eV is studied by classical molecular dynamics. Cumulative irradiations of wurtzite BeO show a D concentration threshold above which an 'unphysical dramatic' sputtering is observed. From the cumulative irradiations, simulation cells with different D concentrations are used to run non-cumulative irradiations at different concentrations. Using a D concentration close to the experimentally determined saturation concentration (0.12 atomic fraction), the simulations are able to reproduce accurately the experimental sputtering yield of BeO materials. The processes driving the sputtering of beryllium (Be) and oxygen (O) atoms as molecules are subsequently determined. At low irradiation energy, between 10 eV and 80 eV, swift chemical sputtering (SCS) is dominant and produces mostly ODz molecules. At high energy, the sputtered molecules are mostly BexOy molecules (mainly BeO dimer). Four different processes are associated to the formation of such molecules: the physical sputtering of BeO dimer, the delayed SCS not involving D ions and the detachment-induced sputtering. The physical sputtering of BeO dimer can be delayed if the sputtering event implies two interactions with the incoming ion (first interaction in its way in the material, the other in its way out if it is backscattered). The detachment-induced sputtering is a characteristic feature of the 'dramatic' sputtering and is mainly observed when the concentration of D is close to the threshold leading to this sputtering regime.",
keywords = "ATOMISTIC SIMULATIONS, BEO, DIFFUSION, HYDROGEN, IMPLANTATION, JET, MODEL, RETENTION, beryllium oxide, deuterium, molecular dynamics, plasma-wall interactions, 114 Physical sciences",
author = "Hodille, {E. A.} and J. Byggm{\"a}star and E. Safi and K. Nordlund",
year = "2019",
month = "5",
day = "8",
doi = "10.1088/1361-648X/ab04d7",
language = "English",
volume = "31",
journal = "Journal of Physics. Condensed Matter",
issn = "0953-8984",
publisher = "IOP Publishing",
number = "18",

}

Molecular dynamics simulation of beryllium oxide irradiated by deuterium ions: sputtering and reflection. / Hodille, E. A.; Byggmästar, J.; Safi, E.; Nordlund, K.

In: Journal of Physics. Condensed Matter, Vol. 31, No. 18, 185001, 08.05.2019.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Molecular dynamics simulation of beryllium oxide irradiated by deuterium ions: sputtering and reflection

AU - Hodille, E. A.

AU - Byggmästar, J.

AU - Safi, E.

AU - Nordlund, K.

PY - 2019/5/8

Y1 - 2019/5/8

N2 - The sputtering and reflection properties of wurtzite beryllium oxide (BeO) subjected to deuterium (D) ions bombardment at 300 K with ion energy between 10 eV and 200 eV is studied by classical molecular dynamics. Cumulative irradiations of wurtzite BeO show a D concentration threshold above which an 'unphysical dramatic' sputtering is observed. From the cumulative irradiations, simulation cells with different D concentrations are used to run non-cumulative irradiations at different concentrations. Using a D concentration close to the experimentally determined saturation concentration (0.12 atomic fraction), the simulations are able to reproduce accurately the experimental sputtering yield of BeO materials. The processes driving the sputtering of beryllium (Be) and oxygen (O) atoms as molecules are subsequently determined. At low irradiation energy, between 10 eV and 80 eV, swift chemical sputtering (SCS) is dominant and produces mostly ODz molecules. At high energy, the sputtered molecules are mostly BexOy molecules (mainly BeO dimer). Four different processes are associated to the formation of such molecules: the physical sputtering of BeO dimer, the delayed SCS not involving D ions and the detachment-induced sputtering. The physical sputtering of BeO dimer can be delayed if the sputtering event implies two interactions with the incoming ion (first interaction in its way in the material, the other in its way out if it is backscattered). The detachment-induced sputtering is a characteristic feature of the 'dramatic' sputtering and is mainly observed when the concentration of D is close to the threshold leading to this sputtering regime.

AB - The sputtering and reflection properties of wurtzite beryllium oxide (BeO) subjected to deuterium (D) ions bombardment at 300 K with ion energy between 10 eV and 200 eV is studied by classical molecular dynamics. Cumulative irradiations of wurtzite BeO show a D concentration threshold above which an 'unphysical dramatic' sputtering is observed. From the cumulative irradiations, simulation cells with different D concentrations are used to run non-cumulative irradiations at different concentrations. Using a D concentration close to the experimentally determined saturation concentration (0.12 atomic fraction), the simulations are able to reproduce accurately the experimental sputtering yield of BeO materials. The processes driving the sputtering of beryllium (Be) and oxygen (O) atoms as molecules are subsequently determined. At low irradiation energy, between 10 eV and 80 eV, swift chemical sputtering (SCS) is dominant and produces mostly ODz molecules. At high energy, the sputtered molecules are mostly BexOy molecules (mainly BeO dimer). Four different processes are associated to the formation of such molecules: the physical sputtering of BeO dimer, the delayed SCS not involving D ions and the detachment-induced sputtering. The physical sputtering of BeO dimer can be delayed if the sputtering event implies two interactions with the incoming ion (first interaction in its way in the material, the other in its way out if it is backscattered). The detachment-induced sputtering is a characteristic feature of the 'dramatic' sputtering and is mainly observed when the concentration of D is close to the threshold leading to this sputtering regime.

KW - ATOMISTIC SIMULATIONS

KW - BEO

KW - DIFFUSION

KW - HYDROGEN

KW - IMPLANTATION

KW - JET

KW - MODEL

KW - RETENTION

KW - beryllium oxide

KW - deuterium

KW - molecular dynamics

KW - plasma-wall interactions

KW - 114 Physical sciences

U2 - 10.1088/1361-648X/ab04d7

DO - 10.1088/1361-648X/ab04d7

M3 - Article

VL - 31

JO - Journal of Physics. Condensed Matter

JF - Journal of Physics. Condensed Matter

SN - 0953-8984

IS - 18

M1 - 185001

ER -