skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Metastable silica high pressure polymorphs as structural proxies of deep Earth silicate melts


Citation Formats

Bykova, E., Bykov, M., Černok, A., Tidholm, J., Simak, S. I., Hellman, O., Belov, M. P., Abrikosov, I. A., Liermann, H. -P., Hanfland, M., Prakapenka, V. B., Prescher, C., Dubrovinskaia, N., and Dubrovinsky, L. Metastable silica high pressure polymorphs as structural proxies of deep Earth silicate melts. United States: N. p., 2018. Web. doi:10.1038/s41467-018-07265-z.
Bykova, E., Bykov, M., Černok, A., Tidholm, J., Simak, S. I., Hellman, O., Belov, M. P., Abrikosov, I. A., Liermann, H. -P., Hanfland, M., Prakapenka, V. B., Prescher, C., Dubrovinskaia, N., & Dubrovinsky, L. Metastable silica high pressure polymorphs as structural proxies of deep Earth silicate melts. United States. doi:10.1038/s41467-018-07265-z.
Bykova, E., Bykov, M., Černok, A., Tidholm, J., Simak, S. I., Hellman, O., Belov, M. P., Abrikosov, I. A., Liermann, H. -P., Hanfland, M., Prakapenka, V. B., Prescher, C., Dubrovinskaia, N., and Dubrovinsky, L. Thu . "Metastable silica high pressure polymorphs as structural proxies of deep Earth silicate melts". United States. doi:10.1038/s41467-018-07265-z.
@article{osti_1483083,
title = {Metastable silica high pressure polymorphs as structural proxies of deep Earth silicate melts},
author = {Bykova, E. and Bykov, M. and Černok, A. and Tidholm, J. and Simak, S. I. and Hellman, O. and Belov, M. P. and Abrikosov, I. A. and Liermann, H. -P. and Hanfland, M. and Prakapenka, V. B. and Prescher, C. and Dubrovinskaia, N. and Dubrovinsky, L.},
abstractNote = {},
doi = {10.1038/s41467-018-07265-z},
journal = {Nature Communications},
issn = {2041-1723},
number = 1,
volume = 9,
place = {United States},
year = {2018},
month = {11}
}

Works referenced in this record:

Projector augmented-wave method
journal, December 1994


The Principles Determining the Structure of Complex Ionic Crystals
journal, April 1929

  • Pauling, Linus
  • Journal of the American Chemical Society, Vol. 51, Issue 4
  • DOI: 10.1021/ja01379a006

Beyond sixfold coordinated Si in SiO 2 glass at ultrahigh pressures
journal, September 2017

  • Prescher, Clemens; Prakapenka, Vitali B.; Stefanski, Johannes
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 38
  • DOI: 10.1073/pnas.1708882114

High-Pressure Transformation of SiO 2 Glass from a Tetrahedral to an Octahedral Network: A Joint Approach Using Neutron Diffraction and Molecular Dynamics
journal, September 2014


Bonding character of SiO 2 stishovite under high pressures up to 30 Gpa
journal, October 2002


SiO 2 Glass Density to Lower-Mantle Pressures
journal, November 2017


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Upside-down differentiation and generation of a ‘primordial’ lower mantle
journal, February 2010

  • Lee, Cin-Ty A.; Luffi, Peter; Höink, Tobias
  • Nature, Vol. 463, Issue 7283
  • DOI: 10.1038/nature08824

Multiple pathways in pressure-induced phase transition of coesite
journal, November 2017

  • Liu, Wei; Wu, Xuebang; Liang, Yunfeng
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 49
  • DOI: 10.1073/pnas.1710651114

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006


Oxygen Packing Fraction and the Structure of Silicon and Germanium Oxide Glasses
journal, November 2017


Metal-Nonmetal Transition in the Boron Group Elements
journal, February 2003


Report on the sixth blind test of organic crystal structure prediction methods
journal, August 2016

  • Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.
  • Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 4
  • DOI: 10.1107/S2052520616007447

Stability, metastability, and elastic properties of a dense silica polymorph, seifertite: PROPERTIES OF SEIFERTITE
journal, September 2013

  • Grocholski, B.; Shim, S. -H.; Prakapenka, V. B.
  • Journal of Geophysical Research: Solid Earth, Vol. 118, Issue 9
  • DOI: 10.1002/jgrb.50360

DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration
journal, May 2015


Ab initiomolecular dynamics for liquid metals
journal, January 1993


BX90: A new diamond anvil cell design for X-ray diffraction and optical measurements
journal, December 2012

  • Kantor, I.; Prakapenka, V.; Kantor, A.
  • Review of Scientific Instruments, Vol. 83, Issue 12, Article No. 125102
  • DOI: 10.1063/1.4768541

A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite
journal, August 2017


Functional designed to include surface effects in self-consistent density functional theory
journal, August 2005


Pressure-induced phase transitions in coesite
journal, April 2014

  •  ernok, A.; Ballaran, T. B.; Caracas, R.
  • American Mineralogist, Vol. 99, Issue 4
  • DOI: 10.2138/am.2014.4585

Curious kinetic behavior in silica polymorphs solves seifertite puzzle in shocked meteorite
journal, May 2015


Crystal structure transformations in SiO2 from classical and ab initio metadynamics
journal, July 2006

  • Martoňák, Roman; Donadio, Davide; Oganov, Artem R.
  • Nature Materials, Vol. 5, Issue 8
  • DOI: 10.1038/nmat1696

First-principles simulations of liquid silica: Structural and dynamical behavior at high pressure
journal, September 2007


Structural characterization of pentacoordinate silicon in a calcium silicate
journal, December 1996

  • Angel, R. J.; Ross, N. L.; Seifert, F.
  • Nature, Vol. 384, Issue 6608
  • DOI: 10.1038/384441a0

A class of new high-pressure silica polymorphs
journal, June 2004

  • Dubrovinsky, L. S.; Dubrovinskaia, N. A.; Prakapenka, V.
  • Physics of the Earth and Planetary Interiors, Vol. 143-144
  • DOI: 10.1016/j.pepi.2003.06.006

Phase transitions in orthopyroxene (En90) to 49 GPa from single-crystal X-ray diffraction
journal, July 2015

  • Finkelstein, Gregory J.; Dera, Przemyslaw K.; Duffy, Thomas S.
  • Physics of the Earth and Planetary Interiors, Vol. 244
  • DOI: 10.1016/j.pepi.2014.10.009

Effect of chemistry on the compressibility of silicate perovskite in the lower mantle
journal, June 2012

  • Ballaran, Tiziana Boffa; Kurnosov, Alexander; Glazyrin, Konstantin
  • Earth and Planetary Science Letters, Vol. 333-334
  • DOI: 10.1016/j.epsl.2012.03.029

A short history of SHELX
journal, December 2007

  • Sheldrick, George M.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122
  • DOI: 10.1107/S0108767307043930

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Crystalline Post-Quartz Phase in Silica at High Pressure
journal, September 2001


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

First-principles molecular dynamics simulations of MgSiO3 glass: Structure, density, and elasticity at high pressure
journal, July 2014

  • Ghosh, D. B.; Karki, B. B.; Stixrude, L.
  • American Mineralogist, Vol. 99, Issue 7
  • DOI: 10.2138/am.2014.4631

Pressure-induced structural change in MgSiO 3 glass at pressures near the Earth’s core–mantle boundary
journal, February 2018

  • Kono, Yoshio; Shibazaki, Yuki; Kenney-Benson, Curtis
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 8
  • DOI: 10.1073/pnas.1716748115

Compressional pathways of α-cristobalite, structure of cristobalite X-I, and towards the understanding of seifertite formation
journal, June 2017

  • Černok, Ana; Marquardt, Katharina; Caracas, Razvan
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15647

High-pressure phases of cordierite from single-crystal X-ray diffraction to 15 GPa
journal, August 2015

  • Finkelstein, Gregory J.; Dera, Przemyslaw K.; Duffy, Thomas S.
  • American Mineralogist, Vol. 100, Issue 8-9
  • DOI: 10.2138/am-2015-5073

Fate of MgSiO 3 melts at core–mantle boundary conditions
journal, November 2015

  • Petitgirard, Sylvain; Malfait, Wim J.; Sinmyo, Ryosuke
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 46
  • DOI: 10.1073/pnas.1512386112

First principles phonon calculations in materials science
journal, November 2015


Structure and Freezing of MgSiO3 Liquid in Earth's Lower Mantle
journal, October 2005


A novel gas-loading system for mechanically closing of various types of diamond anvil cells
journal, April 2008

  • Kurnosov, Alexander; Kantor, Innokenty; Boffa-Ballaran, Tiziana
  • Review of Scientific Instruments, Vol. 79, Issue 4
  • DOI: 10.1063/1.2902506

Local structures of amorphous and crystalline phases of silica, SiO 2 , by neutron total scattering
journal, November 1999


Quadratic Elongation: A Quantitative Measure of Distortion in Coordination Polyhedra
journal, May 1971


Structural change in molten basalt at deep mantle conditions
journal, November 2013

  • Sanloup, Chrystèle; Drewitt, James W. E.; Konôpková, Zuzana
  • Nature, Vol. 503, Issue 7474
  • DOI: 10.1038/nature12668

Theory of reconstructive phase transitions between SiO 2 polymorphs
journal, November 1998


High‐Pressure γ ‐CaMgSi 2 O 6 : Does Penta‐Coordinated Silicon Exist in the Earth's Mantle?
journal, November 2017

  • Hu, Yi; Kiefer, Boris; Bina, Craig R.
  • Geophysical Research Letters, Vol. 44, Issue 22
  • DOI: 10.1002/2017GL075424

Thermodynamics of silicate liquids in the deep Earth
journal, February 2009

  • Stixrude, Lars; de Koker, Nico; Sun, Ni
  • Earth and Planetary Science Letters, Vol. 278, Issue 3-4
  • DOI: 10.1016/j.epsl.2008.12.006

High Pressure Polymorphism in Silica
journal, March 1998


High-pressure structural transformation of SiO 2 glass up to 100 GPa
journal, November 2010


Spin crossover and iron-rich silicate melt in the Earth’s deep mantle
journal, April 2011

  • Nomura, Ryuichi; Ozawa, Haruka; Tateno, Shigehiko
  • Nature, Vol. 473, Issue 7346
  • DOI: 10.1038/nature09940

A crystallizing dense magma ocean at the base of the Earth’s mantle
journal, December 2007

  • Labrosse, S.; Hernlund, J. W.; Coltice, N.
  • Nature, Vol. 450, Issue 7171
  • DOI: 10.1038/nature06355