Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions

Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions

We investigate the energy dissipation and track formation due to ion irradiation in SrTiO3 and KTaO3. We use molecular dynamics simulations combined with the inelastic thermal spike model to simulate 21 MeV Ni ion irradiation in pristine and predamaged samples. The results are validated against expe...

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Main Authors: Eva Zarkadoula, Yanwen Zhang, William J. Weber
Format: Article
Language:English
Published: AIP Publishing LLC 2020-01-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.5133061
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spelling doaj-37483d14e31f4703b312cacb3b4bd0232020-11-24T22:40:48ZengAIP Publishing LLCAIP Advances2158-32262020-01-01101015019015019-610.1063/1.5133061Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ionsEva Zarkadoula0Yanwen Zhang1William J. Weber2Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USAMaterials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USAMaterials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USAWe investigate the energy dissipation and track formation due to ion irradiation in SrTiO3 and KTaO3. We use molecular dynamics simulations combined with the inelastic thermal spike model to simulate 21 MeV Ni ion irradiation in pristine and predamaged samples. The results are validated against experimental findings, showing that the level of initial disorder affects the electron-phonon interactions and the energy dissipation and deposition to the atoms. It is predicted that the ion track size increases linearly for low disorder levels, while its size saturates for high levels of disorder.http://dx.doi.org/10.1063/1.5133061
collection DOAJ
language English
format Article
sources DOAJ
author Eva Zarkadoula
Yanwen Zhang
William J. Weber
spellingShingle Eva Zarkadoula
Yanwen Zhang
William J. Weber
Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions
AIP Advances
author_facet Eva Zarkadoula
Yanwen Zhang
William J. Weber
author_sort Eva Zarkadoula
title Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions
title_short Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions
title_full Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions
title_fullStr Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions
title_full_unstemmed Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions
title_sort molecular dynamics simulations of the response of pre-damaged srtio3 and ktao3 to fast heavy ions
publisher AIP Publishing LLC
series AIP Advances
issn 2158-3226
publishDate 2020-01-01
description We investigate the energy dissipation and track formation due to ion irradiation in SrTiO3 and KTaO3. We use molecular dynamics simulations combined with the inelastic thermal spike model to simulate 21 MeV Ni ion irradiation in pristine and predamaged samples. The results are validated against experimental findings, showing that the level of initial disorder affects the electron-phonon interactions and the energy dissipation and deposition to the atoms. It is predicted that the ion track size increases linearly for low disorder levels, while its size saturates for high levels of disorder.
url http://dx.doi.org/10.1063/1.5133061
work_keys_str_mv AT evazarkadoula moleculardynamicssimulationsoftheresponseofpredamagedsrtio3andktao3tofastheavyions
AT yanwenzhang moleculardynamicssimulationsoftheresponseofpredamagedsrtio3andktao3tofastheavyions
AT williamjweber moleculardynamicssimulationsoftheresponseofpredamagedsrtio3andktao3tofastheavyions
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