Ab initio prediction of an order-disorder transition in Mg 2 Ge O 4 : Implication for the nature of super-Earth's mantles
Abstract
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.
- Authors:
-
- Tokyo Inst. of Technology (Japan); RIKEN, Saitama (Japan)
- Columbia Univ., New York, NY (United States)
- Publication Date:
- Research Org.:
- Columbia Univ., New York, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); JSPS Kakenhi
- OSTI Identifier:
- 1853392
- Grant/Contract Number:
- SC0019759; 17K05627
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 5; Journal Issue: 9; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Materials science; Entropy; Geophysics; Inorganic chemistry; Materials; Phase transitions; Solid-solid transformations; Transition temperature
Citation Formats
Umemoto, Koichiro, and Wentzcovitch, Renata M. Ab initio prediction of an order-disorder transition in Mg2GeO4: Implication for the nature of super-Earth's mantles. United States: N. p., 2021.
Web. doi:10.1103/physrevmaterials.5.093604.
Umemoto, Koichiro, & Wentzcovitch, Renata M. Ab initio prediction of an order-disorder transition in Mg2GeO4: Implication for the nature of super-Earth's mantles. United States. https://doi.org/10.1103/physrevmaterials.5.093604
Umemoto, Koichiro, and Wentzcovitch, Renata M. Wed .
"Ab initio prediction of an order-disorder transition in Mg2GeO4: Implication for the nature of super-Earth's mantles". United States. https://doi.org/10.1103/physrevmaterials.5.093604. https://www.osti.gov/servlets/purl/1853392.
@article{osti_1853392,
title = {Ab initio prediction of an order-disorder transition in Mg2GeO4: Implication for the nature of super-Earth's mantles},
author = {Umemoto, Koichiro and Wentzcovitch, Renata M.},
abstractNote = {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.},
doi = {10.1103/physrevmaterials.5.093604},
journal = {Physical Review Materials},
number = 9,
volume = 5,
place = {United States},
year = {Wed Sep 08 00:00:00 EDT 2021},
month = {Wed Sep 08 00:00:00 EDT 2021}
}
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