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.
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