Stability limits and transformation pathways of α -quartz under high pressure

Hu, Q. Y.; Shu, J. -F.; Yang, W. G.; Park, C.; Chen, M. W.; Fujita, T.; Mao, H. -K.; Sheng, H. W.

doi:10.1103/PhysRevB.95.104112

Title: Stability limits and transformation pathways of α -quartz under high pressure

Journal Article · Fri Mar 31 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.95.104112· OSTI ID:1349537

Hu, Q. Y.; Shu, J. -F.; Yang, W. G.; Park, C.; Chen, M. W.; Fujita, T.; Mao, H. -K.; Sheng, H. W.

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: NA0001974; FG02-99ER45775

OSTI ID:: 1349537

Journal Information:: Physical Review B, Journal Name: Physical Review B Vol. 95 Journal Issue: 10; ISSN 2469-9950

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 12 works

Citation information provided by
Web of Science

References (48)

A Post-Stishovite SiO2 Polymorph in the Meteorite Shergotty: Implications for Impact Events Sharp, T. G. Science, Vol. 284, Issue 5419 https://doi.org/10.1126/science.284.5419.1511	journal	May 1999
Lattice instabilities in metallic elements Grimvall, Göran; Magyari-Köpe, Blanka; Ozoliņš, Vidvuds Reviews of Modern Physics, Vol. 84, Issue 2 https://doi.org/10.1103/RevModPhys.84.945	journal	June 2012
Pressure-Induced Landau-Type Transition in Stishovite Andrault, D. Science, Vol. 282, Issue 5389 https://doi.org/10.1126/science.282.5389.720	journal	October 1998
Universal elastic-hardening-driven mechanical instability in α-quartz and quartz homeotypes under pressure Dong, Juncai; Zhu, Hailiang; Chen, Dongliang Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep10810	journal	June 2015
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Elastic instability in α-quartz under pressure Binggeli, N.; Chelikowsky, James R. Physical Review Letters, Vol. 69, Issue 15 https://doi.org/10.1103/PhysRevLett.69.2220	journal	October 1992
A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions ^† Ensing, Bernd; Laio, Alessandro; Parrinello, Michele The Journal of Physical Chemistry B, Vol. 109, Issue 14 https://doi.org/10.1021/jp045571i	journal	April 2005
Ultrafast visualization of crystallization and grain growth in shock-compressed SiO2 Gleason, A. E.; Bolme, C. A.; Lee, H. J. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9191	journal	September 2015
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Polymorphic phase transition mechanism of compressed coesite Hu, Q. Y.; Shu, J. -F.; Cadien, A. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7630	journal	March 2015
Polymorphism in silica studied in the local density and generalized-gradient approximations Demuth, Th; Jeanvoine, Y.; Hafner, J. Journal of Physics: Condensed Matter, Vol. 11, Issue 19 https://doi.org/10.1088/0953-8984/11/19/306	journal	January 1999
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science Laio, Alessandro; Gervasio, Francesco L. Reports on Progress in Physics, Vol. 71, Issue 12 https://doi.org/10.1088/0034-4885/71/12/126601	journal	November 2008
Irreversibility of the pressure-induced phase transition of quartz and the relation between three hypothetical post-quartz phases Campañá, Carlos; Müser, Martin H.; Tse, John S. Physical Review B, Vol. 70, Issue 22 https://doi.org/10.1103/PhysRevB.70.224101	journal	December 2004
The fate of subducted Upper Continental Crust: An experimental study Wu, Yao; Fei, Yingwei; Jin, Zhenmin Earth and Planetary Science Letters, Vol. 282, Issue 1-4 https://doi.org/10.1016/j.epsl.2009.03.028	journal	May 2009
Densification in two steps Yagi, Takehiko Nature Materials, Vol. 5, Issue 12 https://doi.org/10.1038/nmat1789	journal	December 2006
Structural transformation of quartz at high pressures Binggeli, N.; Chelikowsky, James R. Nature, Vol. 353, Issue 6342 https://doi.org/10.1038/353344a0	journal	September 1991
Discovery of seifertite in a shocked lunar meteorite Miyahara, Masaaki; Kaneko, Shohei; Ohtani, Eiji Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2733	journal	April 2013
New pressure-induced transformations of silica at room temperature Tsuchida, Yoshihiko; Yagi, Takehiko Nature, Vol. 347, Issue 6290 https://doi.org/10.1038/347267a0	journal	September 1990
High pressure single-crystal micro X-ray diffraction analysis with GSE_ADA/RSV software Dera, Przemyslaw; Zhuravlev, Kirill; Prakapenka, Vitali High Pressure Research, Vol. 33, Issue 3 https://doi.org/10.1080/08957959.2013.806504	journal	August 2013
High-Pressure Framework Silicates Hazen, R. M.; Downs, R. T.; Finger, L. W. Science, Vol. 272, Issue 5269 https://doi.org/10.1126/science.272.5269.1769	journal	June 1996
A hierarchy of catastrophes as a succession of stability limits for the crystalline state Tallon, J. L. Nature, Vol. 342, Issue 6250 https://doi.org/10.1038/342658a0	journal	December 1989
Prediction of a hexagonal SiO2 phase affecting stabilities of MgSiO3 and CaSiO3 at multimegabar pressures Tsuchiya, T.; Tsuchiya, J. Proceedings of the National Academy of Sciences, Vol. 108, Issue 4 https://doi.org/10.1073/pnas.1013594108	journal	January 2011
Ab initio studies of phonon softening and high-pressure phase transitions of $α$ -quartz $Si O_{2}$ Choudhury, N.; Chaplot, S. L. Physical Review B, Vol. 73, Issue 9 https://doi.org/10.1103/PhysRevB.73.094304	journal	March 2006
Crystal structure transformations in SiO2 from classical and ab initio metadynamics Martoňák, Roman; Donadio, Davide; Oganov, Artem R. Nature Materials, Vol. 5, Issue 8 https://doi.org/10.1038/nmat1696	journal	July 2006
From four- to six-coordinated silica: Transformation pathways from metadynamics Martoňák, Roman; Donadio, Davide; Oganov, Artem R. Physical Review B, Vol. 76, Issue 1 https://doi.org/10.1103/PhysRevB.76.014120	journal	July 2007
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Nosé–Hoover chains: The canonical ensemble via continuous dynamics Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463940	journal	August 1992
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
New advances in chemistry and materials science with CPMD and parallel computing Andreoni, Wanda; Curioni, Alessandro Parallel Computing, Vol. 26, Issue 7-8 https://doi.org/10.1016/S0167-8191(00)00014-4	journal	July 2000
Crystalline Post-Quartz Phase in Silica at High Pressure Haines, J.; Léger, J. M.; Gorelli, F. Physical Review Letters, Vol. 87, Issue 15 https://doi.org/10.1103/PhysRevLett.87.155503	journal	September 2001
Cauchy–Born Rule and the Stability of Crystalline Solids: Static Problems E., Weinan; Ming, Pingbing Archive for Rational Mechanics and Analysis, Vol. 183, Issue 2 https://doi.org/10.1007/s00205-006-0031-7	journal	September 2006
Experimental and theoretical identification of a new high-pressure phase of silica Dubrovinsky, L. S.; Saxena, S. K.; Lazor, P. Nature, Vol. 388, Issue 6640 https://doi.org/10.1038/41066	journal	July 1997
Pressure-induced amorphization of crystalline silica Hemley, R. J.; Jephcoat, A. P.; Mao, H. K. Nature, Vol. 334, Issue 6177 https://doi.org/10.1038/334052a0	journal	July 1988
Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics Iannuzzi, Marcella; Laio, Alessandro; Parrinello, Michele Physical Review Letters, Vol. 90, Issue 23 https://doi.org/10.1103/PhysRevLett.90.238302	journal	June 2003
Influence of Extreme Thermodynamic Conditions and Pyrite Surfaces on Peptide Synthesis in Aqueous Media Schreiner, Eduard; Nair, Nisanth N.; Marx, Dominik Journal of the American Chemical Society, Vol. 130, Issue 9 https://doi.org/10.1021/ja7108085	journal	March 2008
Optimization methods for finding minimum energy paths Sheppard, Daniel; Terrell, Rye; Henkelman, Graeme The Journal of Chemical Physics, Vol. 128, Issue 13 https://doi.org/10.1063/1.2841941	journal	April 2008
New high-pressure transformation in α-quartz Kingma, Kathleen J.; Hemley, Russell J.; Mao, Ho-kwang Physical Review Letters, Vol. 70, Issue 25 https://doi.org/10.1103/PhysRevLett.70.3927	journal	June 1993
Transformation pathways of silica under high pressure Huang, Liping; Durandurdu, Murat; Kieffer, John Nature Materials, Vol. 5, Issue 12 https://doi.org/10.1038/nmat1760	journal	November 2006
Transition to a crystalline high-pressure phase in $α - {GeO}_{2}$ at room temperature Haines, J.; Léger, J. M.; Chateau, C. Physical Review B, Vol. 61, Issue 13 https://doi.org/10.1103/PhysRevB.61.8701	journal	April 2000
Six-fold-coordinated phosphorus by oxygen in AlPO4 quartz homeotype under high pressure Pellicer-Porres, Julio; Saitta, Antonino Marco; Polian, Alain Nature Materials, Vol. 6, Issue 9 https://doi.org/10.1038/nmat1966	journal	July 2007
High Pressure Polymorphism in Silica Teter, David M.; Hemley, Russell J.; Kresse, Georg Physical Review Letters, Vol. 80, Issue 10 https://doi.org/10.1103/PhysRevLett.80.2145	journal	March 1998
Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions Ensing, Bernd; De Vivo, Marco; Liu, Zhiwei Accounts of Chemical Research, Vol. 39, Issue 2 https://doi.org/10.1021/ar040198i	journal	February 2006
Constant pressure molecular dynamics algorithms Martyna, Glenn J.; Tobias, Douglas J.; Klein, Michael L. The Journal of Chemical Physics, Vol. 101, Issue 5 https://doi.org/10.1063/1.467468	journal	September 1994
A New Phase and Pressure Induced Amorphization in Silica Wentzcovitch, Renata M.; da Silva, Cesar; Chelikowsky, James R. Physical Review Letters, Vol. 80, Issue 10 https://doi.org/10.1103/PhysRevLett.80.2149	journal	March 1998
Escaping free-energy minima Laio, A.; Parrinello, M. Proceedings of the National Academy of Sciences, Vol. 99, Issue 20 https://doi.org/10.1073/pnas.202427399	journal	September 2002
A generalized solid-state nudged elastic band method Sheppard, Daniel; Xiao, Penghao; Chemelewski, William The Journal of Chemical Physics, Vol. 136, Issue 7 https://doi.org/10.1063/1.3684549	journal	February 2012
Atomistic pathways of the pressure-induced densification of quartz Liang, Yunfeng; Miranda, Caetano R.; Scandolo, Sandro Physical Review B, Vol. 92, Issue 13 https://doi.org/10.1103/PhysRevB.92.134102	journal	October 2015

Similar Records

Stability limits and transformation pathways of α -quartz under high pressure

Journal Article · Wed Mar 01 00:00:00 EST 2017 · Physical Review B · OSTI ID:1349537

Hu, Q. Y.; Shu, J. -F.; Yang, W. G.; +5 more

High-temperature superconductivity stabilized by electron-hole interband coupling in collapsed tetragonal phase of KFe[subscript 2]As[subscript 2] under high pressure

Journal Article · Mon Mar 23 00:00:00 EDT 2015 · Phys. Rev. B · OSTI ID:1349537

Nakajima, Yasuyuki; Wang, Renxiong; Metz, Tristin; +6 more

Pressure-induced kinetics of the α to ω transition in zirconium

Journal Article · Tue Jul 14 00:00:00 EDT 2015 · Journal of Applied Physics · OSTI ID:1349537

Jacobsen, M. K.; Velisavljevic, N.; Sinogeikin, S. V.

Title: Stability limits and transformation pathways of α -quartz under high pressure

Citation Formats

References (48)

Similar Records

Related Subjects