Shock-induced cation disorder in magnesium aluminate spinel.

An increase in lattice constants and an order-disorder phase transition were observed in the magnesium aluminate spinel (MgAl2O4) powders after shock compression. Theoretical calculations on the basis of density functional theory confirm that the remarkable volume expansion in shocked MgAl2O4 powders is closely related to the substantial site disorder in the MgAl2O4 lattice. The calculations also show that the partially inverse MgAl2O4 spinel with an inversion index of 0.7 represents the greatest disordered metastable phase and the most unstable structure. [ABSTRACT FROM AUTHOR]