Ab initio prediction of an order-disorder transition in Mg 2 Ge O 4 : Implication for the nature of super-Earth's mantles
Here we present an ab initio prediction of an order-disorder transition (ODT) from a I¯42d-type to Th 3 P 4 -type phase in the cation sublattices of Mg 2 GeO 4 , a post-post-perovskite phase. This uncommon type of prediction is achieved by carrying out a high-throughput sampling of atomic configurations in a 56-atom supercell followed by a Boltzmann ensemble statistics calculation. Mg 2 GeO 4 is a low-pressure analog of I¯42d-type Mg 2 SiO 4 , a predicted major planet-forming phase of super-Earths' mantles. Therefore, a similar ODT is anticipated in I¯42d-type Mg 2 SiO 4 as well, which should impact the internal structure and dynamics of these planets. Furthermore, the prediction of this Th 3 P 4 -type phase in Mg 2 GeO 4 further enhances the relationship between the crystal structures of Earth/planet-forming silicates and oxides at extreme pressures and those of rare-earth sesquisulfides at low pressures.