Ab initio prediction of an order-disorder transition in Mg2GeO4: Implication for the nature of super-Earth's mantles

Umemoto, Koichiro; Wentzcovitch, Renata M.

doi:10.1103/physrevmaterials.5.093604

Title: Ab initio prediction of an order-disorder transition in Mg2 Ge O4 : Implication for the nature of super-Earth's mantles

Journal Article · 07 September 2021 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.5.093604 · OSTI ID:1853392

Umemoto, Koichiro ^[1]; Wentzcovitch, Renata M. ^[2]

Tokyo Inst. of Technology (Japan); RIKEN, Saitama (Japan); OSTI
Columbia Univ., New York, NY (United States)

Here we present an ab initio prediction of an order-disorder transition (ODT) from a I¯42d-type to Th₃P₄-type phase in the cation sublattices of Mg₂GeO₄, 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. Mg₂GeO₄ is a low-pressure analog of I¯42d-type Mg₂SiO₄, a predicted major planet-forming phase of super-Earths' mantles. Therefore, a similar ODT is anticipated in I¯42d-type Mg₂SiO₄ as well, which should impact the internal structure and dynamics of these planets. Furthermore, the prediction of this Th₃P₄-type phase in Mg₂GeO₄ 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.

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Research Organization:: Columbia Univ., New York, NY (United States)

Sponsoring Organization:: JSPS Kakenhi; USDOE Office of Science (SC)

Grant/Contract Number:: SC0019759

OSTI ID:: 1853392

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 9 Vol. 5; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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