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- W3195655449 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." @default.
- W3195655449 created "2021-08-30" @default.
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- W3195655449 date "2021-12-01" @default.
- W3195655449 modified "2023-10-16" @default.
- W3195655449 title "The effect of Sr doping on the structural, mechanical, electronic properties and radiation tolerance of MgAl2O4 spinel: A first-principles study" @default.
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- W3195655449 doi "https://doi.org/10.1016/j.jallcom.2021.161614" @default.
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