Oxygen defects stabilize the crystal structure of MgAl2O4 spinel under irradiation

Chenguang Liu; Yuhong Li; Tan Shi; Qing Peng; Fei Gao

doi:10.1016/j.jnucmat.2019.151830

Oxygen defects stabilize the crystal structure of MgAl₂O₄ spinel under irradiation

Chenguang Liu, Yuhong Li^*, Tan Shi, Qing Peng, Fei Gao

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

The kinetics of phase transformation under irradiation of MgAl₂O₄ spinel has been explored using molecular dynamics simulations. The irradiation damage has been simulated by Frenkel pairs accumulation in the crystal at 300 K. The phase transformation from spinel to disordered spinel structure and then to rock-salt structure has been observed in the process of defect accumulation, which is consistent with experimental measurements. Oxygen Frenkel pairs enhance the critical dose for phase transformation and the ability to preserve spinel structure under irradiation. The radiation induced enhancement of O–O interaction might play a key role in stabilization.

Original language	English
Article number	151830
Journal	Journal of Nuclear Materials
Volume	527
DOIs	https://doi.org/10.1016/j.jnucmat.2019.151830
State	Published - 15 Dec 2019
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2019 Elsevier B.V.

Keywords

Disordered spinel structure
MgAlO spinel
Molecular dynamics simulation
Oxygen defects
Rock-salt structure

ASJC Scopus subject areas

Nuclear and High Energy Physics
General Materials Science
Nuclear Energy and Engineering

Access to Document

10.1016/j.jnucmat.2019.151830

Cite this

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title = "Oxygen defects stabilize the crystal structure of MgAl2O4 spinel under irradiation",

abstract = "The kinetics of phase transformation under irradiation of MgAl2O4 spinel has been explored using molecular dynamics simulations. The irradiation damage has been simulated by Frenkel pairs accumulation in the crystal at 300 K. The phase transformation from spinel to disordered spinel structure and then to rock-salt structure has been observed in the process of defect accumulation, which is consistent with experimental measurements. Oxygen Frenkel pairs enhance the critical dose for phase transformation and the ability to preserve spinel structure under irradiation. The radiation induced enhancement of O–O interaction might play a key role in stabilization.",

keywords = "Disordered spinel structure, MgAlO spinel, Molecular dynamics simulation, Oxygen defects, Rock-salt structure",

author = "Chenguang Liu and Yuhong Li and Tan Shi and Qing Peng and Fei Gao",

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year = "2019",

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doi = "10.1016/j.jnucmat.2019.151830",

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T1 - Oxygen defects stabilize the crystal structure of MgAl2O4 spinel under irradiation

AU - Liu, Chenguang

AU - Li, Yuhong

AU - Shi, Tan

AU - Peng, Qing

AU - Gao, Fei

PY - 2019/12/15

Y1 - 2019/12/15

N2 - The kinetics of phase transformation under irradiation of MgAl2O4 spinel has been explored using molecular dynamics simulations. The irradiation damage has been simulated by Frenkel pairs accumulation in the crystal at 300 K. The phase transformation from spinel to disordered spinel structure and then to rock-salt structure has been observed in the process of defect accumulation, which is consistent with experimental measurements. Oxygen Frenkel pairs enhance the critical dose for phase transformation and the ability to preserve spinel structure under irradiation. The radiation induced enhancement of O–O interaction might play a key role in stabilization.

AB - The kinetics of phase transformation under irradiation of MgAl2O4 spinel has been explored using molecular dynamics simulations. The irradiation damage has been simulated by Frenkel pairs accumulation in the crystal at 300 K. The phase transformation from spinel to disordered spinel structure and then to rock-salt structure has been observed in the process of defect accumulation, which is consistent with experimental measurements. Oxygen Frenkel pairs enhance the critical dose for phase transformation and the ability to preserve spinel structure under irradiation. The radiation induced enhancement of O–O interaction might play a key role in stabilization.

KW - Disordered spinel structure

KW - MgAlO spinel

KW - Molecular dynamics simulation

KW - Oxygen defects

KW - Rock-salt structure

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DO - 10.1016/j.jnucmat.2019.151830

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JO - Journal of Nuclear Materials

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