The effect of Sr doping on the structural, mechanical, electronic properties and radiation tolerance of MgAl2O4 spinel: A first-principles study

Chenguang Liu; Yanxia Lu; Qing Peng; Chunping Xu; Kunjie Yang; Xiaolong Li; Decheng Su; Yuhong Li; Fei Gao

doi:10.1016/j.jallcom.2021.161614

The effect of Sr doping on the structural, mechanical, electronic properties and radiation tolerance of MgAl₂O₄ spinel: A first-principles study

Chenguang Liu^*, Yanxia Lu, Qing Peng, Chunping Xu, Kunjie Yang, Xiaolong Li, Decheng Su, Yuhong Li, Fei Gao

^*Corresponding author for this work

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

15 Scopus citations

Abstract

Changes in the structural, mechanical, electronic properties and radiation tolerance of MgAl₂O₄ spinel caused by Sr doping are investigated using first principles method. The solid solution Mg_1-xSr_xAl₂O₄ (x = 0, 0.25, 0.5, 0.75, 1) are stable in the spinel structure over the entire range of Sr content. Sr incorporation into Mg site results in a larger lattice constant, lower disorder energy, better ductility, narrower band gaps, lower radiation tolerance, and leads to the charge redistribution between Sr cations and its nearest neighboring O anions referring to the pure MgAl₂O₄. This first-principles study might provide insights on immobilizing the fission product wastes, Sr, and theoretical support for the application of MgAl₂O₄ in the field of nuclear waste form.

Original language	English
Article number	161614
Journal	Journal of Alloys and Compounds
Volume	889
DOIs	https://doi.org/10.1016/j.jallcom.2021.161614
State	Published - 5 Jan 2022

Bibliographical note

Publisher Copyright:
© 2021 Elsevier B.V.

Keywords

Electronic properties
First principles
Mechanical properties
MgAlO
Radiation tolerance

ASJC Scopus subject areas

Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

Access to Document

10.1016/j.jallcom.2021.161614

Cite this

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title = "The effect of Sr doping on the structural, mechanical, electronic properties and radiation tolerance of MgAl2O4 spinel: A first-principles study",

abstract = "Changes in the structural, mechanical, electronic properties and radiation tolerance of MgAl2O4 spinel caused by Sr doping are investigated using first principles method. The solid solution Mg1-xSrxAl2O4 (x = 0, 0.25, 0.5, 0.75, 1) are stable in the spinel structure over the entire range of Sr content. Sr incorporation into Mg site results in a larger lattice constant, lower disorder energy, better ductility, narrower band gaps, lower radiation tolerance, and leads to the charge redistribution between Sr cations and its nearest neighboring O anions referring to the pure MgAl2O4. This first-principles study might provide insights on immobilizing the fission product wastes, Sr, and theoretical support for the application of MgAl2O4 in the field of nuclear waste form.",

keywords = "Electronic properties, First principles, Mechanical properties, MgAlO, Radiation tolerance",

author = "Chenguang Liu and Yanxia Lu and Qing Peng and Chunping Xu and Kunjie Yang and Xiaolong Li and Decheng Su and Yuhong Li and Fei Gao",

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T1 - The effect of Sr doping on the structural, mechanical, electronic properties and radiation tolerance of MgAl2O4 spinel

T2 - A first-principles study

AU - Liu, Chenguang

AU - Lu, Yanxia

AU - Peng, Qing

AU - Xu, Chunping

AU - Yang, Kunjie

AU - Li, Xiaolong

AU - Su, Decheng

AU - Li, Yuhong

AU - Gao, Fei

PY - 2022/1/5

Y1 - 2022/1/5

N2 - Changes in the structural, mechanical, electronic properties and radiation tolerance of MgAl2O4 spinel caused by Sr doping are investigated using first principles method. The solid solution Mg1-xSrxAl2O4 (x = 0, 0.25, 0.5, 0.75, 1) are stable in the spinel structure over the entire range of Sr content. Sr incorporation into Mg site results in a larger lattice constant, lower disorder energy, better ductility, narrower band gaps, lower radiation tolerance, and leads to the charge redistribution between Sr cations and its nearest neighboring O anions referring to the pure MgAl2O4. This first-principles study might provide insights on immobilizing the fission product wastes, Sr, and theoretical support for the application of MgAl2O4 in the field of nuclear waste form.

AB - Changes in the structural, mechanical, electronic properties and radiation tolerance of MgAl2O4 spinel caused by Sr doping are investigated using first principles method. The solid solution Mg1-xSrxAl2O4 (x = 0, 0.25, 0.5, 0.75, 1) are stable in the spinel structure over the entire range of Sr content. Sr incorporation into Mg site results in a larger lattice constant, lower disorder energy, better ductility, narrower band gaps, lower radiation tolerance, and leads to the charge redistribution between Sr cations and its nearest neighboring O anions referring to the pure MgAl2O4. This first-principles study might provide insights on immobilizing the fission product wastes, Sr, and theoretical support for the application of MgAl2O4 in the field of nuclear waste form.

KW - Electronic properties

KW - First principles

KW - Mechanical properties

KW - MgAlO

KW - Radiation tolerance

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