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 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:

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

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

Publication Date:: Wed Sep 08 00:00:00 EDT 2021

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.

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                    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

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                    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.

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@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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Title: Ab initio prediction of an order-disorder transition in Mg 2 Ge O 4 : Implication for the nature of super-Earth's mantles

Abstract

Citation Formats

CALYPSO: A method for crystal structure prediction journal, October 2012

Thermodynamics of Crystals journal, November 1972

Phase transition in MgSiO3 perovskite in the earth's lower mantle journal, August 2004

Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures journal, December 2015

Phase transitions in MgSiO3 post-perovskite in super-Earth mantles journal, November 2017

Ab initio exploration of post-PPV transitions in low-pressure analogs of MgSiO 3 journal, December 2019

Ab initio calculation of phonon dispersions in semiconductors journal, March 1991

Ramp compression of diamond to five terapascals journal, July 2014

Phonons and related crystal properties from density-functional perturbation theory journal, July 2001

Dissociation of MgSiO3 in the Cores of Gas Giants and Terrestrial Exoplanets journal, February 2006

High pressure generation using double-stage diamond anvil technique: problems and equations of state of rhenium journal, March 2018

Order–disorder phase boundary between ice VII and VIII obtained by first principles journal, October 2010

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Toroidal diamond anvil cell for detailed measurements under extreme static pressures journal, July 2018

Ab initio random structure searching journal, January 2011

Post-Perovskite Phase Transition in MgSiO3 journal, May 2004

Implementation of micro-ball nanodiamond anvils for high-pressure studies above 6 Mbar journal, January 2012

Phase transitions beyond post-perovskite in NaMgF 3 to 160 GPa journal, September 2019

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction journal, February 2018

Ab initio molecular dynamics with variable cell shape: Application to MgSiO 3 journal, June 1993

Lower mantle phase transitions may generally have negative pressure-temperature slopes journal, September 1980

Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D″ layer journal, July 2004

A new ab initio equation of state of hcp-Fe and its implication on the interior structure and mass-radius relations of rocky super-Earths journal, October 2018

Prediction of an U2S3-type polymorph of Al2O3 at 3.7 Mbar journal, May 2008

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal, April 1990

XtalOpt: An open-source evolutionary algorithm for crystal structure prediction journal, February 2011

Crystal chemical studies of the 5f-series of elements. VI. The Ce2S3–Ce3S4 type of structure journal, March 1949

Self-interaction correction to density-functional approximations for many-electron systems journal, May 1981

Mass-dependent dynamics of terrestrial exoplanets using ab initio mineral properties journal, January 2019

USPEX—Evolutionary crystal structure prediction journal, December 2006

An adaptive genetic algorithm for crystal structure prediction journal, December 2013

Invariant molecular-dynamics approach to structural phase transitions journal, August 1991

qha: A Python package for quasiharmonic free energy calculation for multi-configuration systems journal, April 2019

Terapascal static pressure generation with ultrahigh yield strength nanodiamond journal, July 2016

The crystal structure of Zn2SiO4-II, a high-pressure phase of willemite journal, October 1971

Two-stage dissociation in MgSiO3 post-perovskite journal, November 2011

CALYPSO: A method for crystal structure prediction
journal, October 2012

Thermodynamics of Crystals
journal, November 1972

Phase transition in MgSiO3 perovskite in the earth's lower mantle
journal, August 2004

Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures
journal, December 2015

Phase transitions in MgSiO3 post-perovskite in super-Earth mantles
journal, November 2017

Ab initio exploration of post-PPV transitions in low-pressure analogs of ${MgSiO}_{3}$
journal, December 2019

Ab initio calculation of phonon dispersions in semiconductors
journal, March 1991

Ramp compression of diamond to five terapascals
journal, July 2014

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

Dissociation of MgSiO3 in the Cores of Gas Giants and Terrestrial Exoplanets
journal, February 2006

High pressure generation using double-stage diamond anvil technique: problems and equations of state of rhenium
journal, March 2018

Order–disorder phase boundary between ice VII and VIII obtained by first principles
journal, October 2010

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Toroidal diamond anvil cell for detailed measurements under extreme static pressures
journal, July 2018

Ab initio random structure searching
journal, January 2011

Post-Perovskite Phase Transition in MgSiO3
journal, May 2004

Implementation of micro-ball nanodiamond anvils for high-pressure studies above 6 Mbar
journal, January 2012

Phase transitions beyond post-perovskite in NaMgF ₃ to 160 GPa
journal, September 2019

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction
journal, February 2018

Ab initio molecular dynamics with variable cell shape: Application to ${MgSiO}_{3}$
journal, June 1993

Lower mantle phase transitions may generally have negative pressure-temperature slopes
journal, September 1980

Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D″ layer
journal, July 2004

A new ab initio equation of state of hcp-Fe and its implication on the interior structure and mass-radius relations of rocky super-Earths
journal, October 2018

Prediction of an U2S3-type polymorph of Al2O3 at 3.7 Mbar
journal, May 2008

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

XtalOpt: An open-source evolutionary algorithm for crystal structure prediction
journal, February 2011

Crystal chemical studies of the 5f-series of elements. VI. The Ce2S3–Ce3S4 type of structure
journal, March 1949

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

Mass-dependent dynamics of terrestrial exoplanets using ab initio mineral properties
journal, January 2019

USPEX—Evolutionary crystal structure prediction
journal, December 2006

An adaptive genetic algorithm for crystal structure prediction
journal, December 2013

Invariant molecular-dynamics approach to structural phase transitions
journal, August 1991

qha: A Python package for quasiharmonic free energy calculation for multi-configuration systems
journal, April 2019

Terapascal static pressure generation with ultrahigh yield strength nanodiamond
journal, July 2016

The crystal structure of Zn2SiO4-II, a high-pressure phase of willemite
journal, October 1971

Two-stage dissociation in MgSiO3 post-perovskite
journal, November 2011