Ab initio molecular dynamics simulation of low energy radiation responses of α-Al2O3

Abstract In this study, an ab initio molecular dynamics method is employed to investigate the response behavior of α-Al2O3 to low energy irradiation. Different from the previous experiments, our calculations reveal that the displacements of oxygen dominate under electron irradiation and the created...

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Autores principales:	Y. G. Yuan, M. Jiang, F. A. Zhao, H. Chen, H. Gao, H. Y. Xiao, X. Xiang, X. T. Zu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/0e7685e206fd4e7993e7202c30eee658
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spelling	oai:doaj.org-article:0e7685e206fd4e7993e7202c30eee6582021-12-02T15:06:10ZAb initio molecular dynamics simulation of low energy radiation responses of α-Al2O310.1038/s41598-017-03827-12045-2322https://doaj.org/article/0e7685e206fd4e7993e7202c30eee6582017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-03827-1https://doaj.org/toc/2045-2322Abstract In this study, an ab initio molecular dynamics method is employed to investigate the response behavior of α-Al2O3 to low energy irradiation. Different from the previous experiments, our calculations reveal that the displacements of oxygen dominate under electron irradiation and the created defects are mainly oxygen vacancy and interstitial. The experimental observation of the absorption peaks appearing at 203, 233 and 256 nm for α-Al2O3 under electron irradiations should be contributed by the oxygen defects and these defects will reduce the transmittance of α-Al2O3, which agrees well with the very recent experiment. This study demonstrates the necessity to reinvestigate the threshold displacement energies of α-Al2O3, and to introduce recombination center for oxygen defects to improve its optical properties and performance under radiation environment.Y. G. YuanM. JiangF. A. ZhaoH. ChenH. GaoH. Y. XiaoX. XiangX. T. ZuNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Y. G. Yuan M. Jiang F. A. Zhao H. Chen H. Gao H. Y. Xiao X. Xiang X. T. Zu Ab initio molecular dynamics simulation of low energy radiation responses of α-Al2O3
description	Abstract In this study, an ab initio molecular dynamics method is employed to investigate the response behavior of α-Al2O3 to low energy irradiation. Different from the previous experiments, our calculations reveal that the displacements of oxygen dominate under electron irradiation and the created defects are mainly oxygen vacancy and interstitial. The experimental observation of the absorption peaks appearing at 203, 233 and 256 nm for α-Al2O3 under electron irradiations should be contributed by the oxygen defects and these defects will reduce the transmittance of α-Al2O3, which agrees well with the very recent experiment. This study demonstrates the necessity to reinvestigate the threshold displacement energies of α-Al2O3, and to introduce recombination center for oxygen defects to improve its optical properties and performance under radiation environment.
format	article
author	Y. G. Yuan M. Jiang F. A. Zhao H. Chen H. Gao H. Y. Xiao X. Xiang X. T. Zu
author_facet	Y. G. Yuan M. Jiang F. A. Zhao H. Chen H. Gao H. Y. Xiao X. Xiang X. T. Zu
author_sort	Y. G. Yuan
title	Ab initio molecular dynamics simulation of low energy radiation responses of α-Al2O3
title_short	Ab initio molecular dynamics simulation of low energy radiation responses of α-Al2O3
title_full	Ab initio molecular dynamics simulation of low energy radiation responses of α-Al2O3
title_fullStr	Ab initio molecular dynamics simulation of low energy radiation responses of α-Al2O3
title_full_unstemmed	Ab initio molecular dynamics simulation of low energy radiation responses of α-Al2O3
title_sort	ab initio molecular dynamics simulation of low energy radiation responses of α-al2o3
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/0e7685e206fd4e7993e7202c30eee658
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_version_	1718388560813359104

Ab initio molecular dynamics simulation of low energy radiation responses of α-Al2O3

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