Reexploring the cation ordering and magnetic cation substitution effects on the elastic anisotropy of aluminum spinels
01 Pubblicazione su rivista
Núñez-Valdez M., Bruschini E., Speziale S., Bosi F., Fregola R. A., D’Ippolito V., Andreozzi G. B.
DOI: 10.1063/1.5050064
ISSN: 0021-8979
We study the effects of cation inversion x (Mg ↔ Al, with x representing the fraction of Mg and Al exchanged) and magnetic substitution (Mn → Mg) on the elastic properties of the MgAl2O4 spinel system using density functional theory and Brillouin scattering techniques. Our computations show that cation inversion decreases the molar volume of spinel and produces a stiffening of C11 and a softening of C12. Simulations and experiments agree within 2%. Density functional theory also captures the qualitative effect of Mg ↔ Al on C44, that is, an initial softening for inversion degree at x