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

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

Publication Date:: Fri Mar 31 00:00:00 EDT 2017

Sponsoring Org.:: USDOE

OSTI Identifier:: 1349537

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

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 95 Journal Issue: 10; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Hu, Q. Y., Shu, J. -F., Yang, W. G., Park, C., Chen, M. W., Fujita, T., Mao, H. -K., and Sheng, H. W. Stability limits and transformation pathways of α -quartz under high pressure.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.95.104112.

Copy to clipboard


                    Hu, Q. Y., Shu, J. -F., Yang, W. G., Park, C., Chen, M. W., Fujita, T., Mao, H. -K., & Sheng, H. W. Stability limits and transformation pathways of α -quartz under high pressure.  United States.  https://doi.org/10.1103/PhysRevB.95.104112

Copy to clipboard


                    Hu, Q. Y., Shu, J. -F., Yang, W. G., Park, C., Chen, M. W., Fujita, T., Mao, H. -K., and Sheng, H. W. Fri .  
"Stability limits and transformation pathways of α -quartz under high pressure".  United States.  https://doi.org/10.1103/PhysRevB.95.104112.

Copy to clipboard


                    
@article{osti_1349537,

  title        = {Stability limits and transformation pathways of α -quartz under high pressure},

  author       = {Hu, Q. Y. and Shu, J. -F. and Yang, W. G. and Park, C. and Chen, M. W. and Fujita, T. and Mao, H. -K. and Sheng, H. W.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.95.104112},

  journal      = {Physical Review B},

  number       = 10,

  volume       = 95,

  place        = {United States},

  year         = {Fri Mar 31 00:00:00 EDT 2017},

  month        = {Fri Mar 31 00:00:00 EDT 2017}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.95.104112

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 12 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

A Post-Stishovite SiO2 Polymorph in the Meteorite Shergotty: Implications for Impact Events
journal, May 1999

Sharp, T. G.
Science, Vol. 284, Issue 5419
DOI: 10.1126/science.284.5419.1511

Lattice instabilities in metallic elements
journal, June 2012

Grimvall, Göran; Magyari-Köpe, Blanka; Ozoliņš, Vidvuds
Reviews of Modern Physics, Vol. 84, Issue 2
DOI: 10.1103/RevModPhys.84.945

Pressure-Induced Landau-Type Transition in Stishovite
journal, October 1998

Andrault, D.
Science, Vol. 282, Issue 5389
DOI: 10.1126/science.282.5389.720

Universal elastic-hardening-driven mechanical instability in α-quartz and quartz homeotypes under pressure
journal, June 2015

Dong, Juncai; Zhu, Hailiang; Chen, Dongliang
Scientific Reports, Vol. 5, Issue 1
DOI: 10.1038/srep10810

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

Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
DOI: 10.1088/0953-8984/21/39/395502

Elastic instability in α-quartz under pressure
journal, October 1992

Binggeli, N.; Chelikowsky, James R.
Physical Review Letters, Vol. 69, Issue 15
DOI: 10.1103/PhysRevLett.69.2220

A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions ^†
journal, April 2005

Ensing, Bernd; Laio, Alessandro; Parrinello, Michele
The Journal of Physical Chemistry B, Vol. 109, Issue 14
DOI: 10.1021/jp045571i

Ultrafast visualization of crystallization and grain growth in shock-compressed SiO2
journal, September 2015

Gleason, A. E.; Bolme, C. A.; Lee, H. J.
Nature Communications, Vol. 6, Issue 1
DOI: 10.1038/ncomms9191

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

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Polymorphic phase transition mechanism of compressed coesite
journal, March 2015

Hu, Q. Y.; Shu, J. -F.; Cadien, A.
Nature Communications, Vol. 6, Issue 1
DOI: 10.1038/ncomms7630

Polymorphism in silica studied in the local density and generalized-gradient approximations
journal, January 1999

Demuth, Th; Jeanvoine, Y.; Hafner, J.
Journal of Physics: Condensed Matter, Vol. 11, Issue 19
DOI: 10.1088/0953-8984/11/19/306

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
journal, November 2008

Laio, Alessandro; Gervasio, Francesco L.
Reports on Progress in Physics, Vol. 71, Issue 12
DOI: 10.1088/0034-4885/71/12/126601

Irreversibility of the pressure-induced phase transition of quartz and the relation between three hypothetical post-quartz phases
journal, December 2004

Campañá, Carlos; Müser, Martin H.; Tse, John S.
Physical Review B, Vol. 70, Issue 22
DOI: 10.1103/PhysRevB.70.224101

The fate of subducted Upper Continental Crust: An experimental study
journal, May 2009

Wu, Yao; Fei, Yingwei; Jin, Zhenmin
Earth and Planetary Science Letters, Vol. 282, Issue 1-4
DOI: 10.1016/j.epsl.2009.03.028

Densification in two steps
journal, December 2006

Yagi, Takehiko
Nature Materials, Vol. 5, Issue 12
DOI: 10.1038/nmat1789

Structural transformation of quartz at high pressures
journal, September 1991

Binggeli, N.; Chelikowsky, James R.
Nature, Vol. 353, Issue 6342
DOI: 10.1038/353344a0

Discovery of seifertite in a shocked lunar meteorite
journal, April 2013

Miyahara, Masaaki; Kaneko, Shohei; Ohtani, Eiji
Nature Communications, Vol. 4, Issue 1
DOI: 10.1038/ncomms2733

New pressure-induced transformations of silica at room temperature
journal, September 1990

Tsuchida, Yoshihiko; Yagi, Takehiko
Nature, Vol. 347, Issue 6290
DOI: 10.1038/347267a0

High pressure single-crystal micro X-ray diffraction analysis with GSE_ADA/RSV software
journal, August 2013

Dera, Przemyslaw; Zhuravlev, Kirill; Prakapenka, Vitali
High Pressure Research, Vol. 33, Issue 3
DOI: 10.1080/08957959.2013.806504

High-Pressure Framework Silicates
journal, June 1996

Hazen, R. M.; Downs, R. T.; Finger, L. W.
Science, Vol. 272, Issue 5269
DOI: 10.1126/science.272.5269.1769

A hierarchy of catastrophes as a succession of stability limits for the crystalline state
journal, December 1989

Tallon, J. L.
Nature, Vol. 342, Issue 6250
DOI: 10.1038/342658a0

Prediction of a hexagonal SiO2 phase affecting stabilities of MgSiO3 and CaSiO3 at multimegabar pressures
journal, January 2011

Tsuchiya, T.; Tsuchiya, J.
Proceedings of the National Academy of Sciences, Vol. 108, Issue 4
DOI: 10.1073/pnas.1013594108

Ab initio studies of phonon softening and high-pressure phase transitions of $α$ -quartz $Si O_{2}$
journal, March 2006

Choudhury, N.; Chaplot, S. L.
Physical Review B, Vol. 73, Issue 9
DOI: 10.1103/PhysRevB.73.094304

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

From four- to six-coordinated silica: Transformation pathways from metadynamics
journal, July 2007

Martoňák, Roman; Donadio, Davide; Oganov, Artem R.
Physical Review B, Vol. 76, Issue 1
DOI: 10.1103/PhysRevB.76.014120

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Becke, Axel D.
The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
DOI: 10.1063/1.464913

Nosé–Hoover chains: The canonical ensemble via continuous dynamics
journal, August 1992

Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark
The Journal of Chemical Physics, Vol. 97, Issue 4
DOI: 10.1063/1.463940

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

Lee, Chengteh; Yang, Weitao; Parr, Robert G.
Physical Review B, Vol. 37, Issue 2
DOI: 10.1103/PhysRevB.37.785

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

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

New advances in chemistry and materials science with CPMD and parallel computing
journal, July 2000

Andreoni, Wanda; Curioni, Alessandro
Parallel Computing, Vol. 26, Issue 7-8
DOI: 10.1016/S0167-8191(00)00014-4

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

Haines, J.; Léger, J. M.; Gorelli, F.
Physical Review Letters, Vol. 87, Issue 15
DOI: 10.1103/PhysRevLett.87.155503

Cauchy–Born Rule and the Stability of Crystalline Solids: Static Problems
journal, September 2006

E., Weinan; Ming, Pingbing
Archive for Rational Mechanics and Analysis, Vol. 183, Issue 2
DOI: 10.1007/s00205-006-0031-7

Experimental and theoretical identification of a new high-pressure phase of silica
journal, July 1997

Dubrovinsky, L. S.; Saxena, S. K.; Lazor, P.
Nature, Vol. 388, Issue 6640
DOI: 10.1038/41066

Pressure-induced amorphization of crystalline silica
journal, July 1988

Hemley, R. J.; Jephcoat, A. P.; Mao, H. K.
Nature, Vol. 334, Issue 6177
DOI: 10.1038/334052a0

Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics
journal, June 2003

Iannuzzi, Marcella; Laio, Alessandro; Parrinello, Michele
Physical Review Letters, Vol. 90, Issue 23
DOI: 10.1103/PhysRevLett.90.238302

Influence of Extreme Thermodynamic Conditions and Pyrite Surfaces on Peptide Synthesis in Aqueous Media
journal, March 2008

Schreiner, Eduard; Nair, Nisanth N.; Marx, Dominik
Journal of the American Chemical Society, Vol. 130, Issue 9
DOI: 10.1021/ja7108085

Optimization methods for finding minimum energy paths
journal, April 2008

Sheppard, Daniel; Terrell, Rye; Henkelman, Graeme
The Journal of Chemical Physics, Vol. 128, Issue 13
DOI: 10.1063/1.2841941

New high-pressure transformation in α-quartz
journal, June 1993

Kingma, Kathleen J.; Hemley, Russell J.; Mao, Ho-kwang
Physical Review Letters, Vol. 70, Issue 25
DOI: 10.1103/PhysRevLett.70.3927

Transformation pathways of silica under high pressure
journal, November 2006

Huang, Liping; Durandurdu, Murat; Kieffer, John
Nature Materials, Vol. 5, Issue 12
DOI: 10.1038/nmat1760

Transition to a crystalline high-pressure phase in $α - {GeO}_{2}$ at room temperature
journal, April 2000

Haines, J.; Léger, J. M.; Chateau, C.
Physical Review B, Vol. 61, Issue 13
DOI: 10.1103/PhysRevB.61.8701

Six-fold-coordinated phosphorus by oxygen in AlPO4 quartz homeotype under high pressure
journal, July 2007

Pellicer-Porres, Julio; Saitta, Antonino Marco; Polian, Alain
Nature Materials, Vol. 6, Issue 9
DOI: 10.1038/nmat1966

High Pressure Polymorphism in Silica
journal, March 1998

Teter, David M.; Hemley, Russell J.; Kresse, Georg
Physical Review Letters, Vol. 80, Issue 10
DOI: 10.1103/PhysRevLett.80.2145

Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions
journal, February 2006

Ensing, Bernd; De Vivo, Marco; Liu, Zhiwei
Accounts of Chemical Research, Vol. 39, Issue 2
DOI: 10.1021/ar040198i

Constant pressure molecular dynamics algorithms
journal, September 1994

Martyna, Glenn J.; Tobias, Douglas J.; Klein, Michael L.
The Journal of Chemical Physics, Vol. 101, Issue 5
DOI: 10.1063/1.467468

A New Phase and Pressure Induced Amorphization in Silica
journal, March 1998

Wentzcovitch, Renata M.; da Silva, Cesar; Chelikowsky, James R.
Physical Review Letters, Vol. 80, Issue 10
DOI: 10.1103/PhysRevLett.80.2149

Escaping free-energy minima
journal, September 2002

Laio, A.; Parrinello, M.
Proceedings of the National Academy of Sciences, Vol. 99, Issue 20
DOI: 10.1073/pnas.202427399

A generalized solid-state nudged elastic band method
journal, February 2012

Sheppard, Daniel; Xiao, Penghao; Chemelewski, William
The Journal of Chemical Physics, Vol. 136, Issue 7
DOI: 10.1063/1.3684549

Atomistic pathways of the pressure-induced densification of quartz
journal, October 2015

Liang, Yunfeng; Miranda, Caetano R.; Scandolo, Sandro
Physical Review B, Vol. 92, Issue 13
DOI: 10.1103/PhysRevB.92.134102

Similar Records in DOE PAGES and OSTI.GOV collections:

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

Journal Article Hu, Q. Y. ; Shu, J. -F. ; Yang, W. G. ; ... - Physical Review B
https://doi.org/10.1103/PhysRevB.95.104112
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 Nakajima, Yasuyuki ; Wang, Renxiong ; Metz, Tristin ; ... - Phys. Rev. B
Cited by 40
https://doi.org/10.1103/PhysRevB.91.060508

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

Journal Article Jacobsen, M. K. ; Velisavljevic, N. ; Sinogeikin, S. V. - Journal of Applied Physics

Diamond anvil cells (DAC) coupled with x-ray diffraction (XRD) measurements are one of the primary techniques for investigating structural stability of materials at high pressure-temperature (P-T) conditions. DAC-XRD has been predominantly used to resolve structural information at set P-T conditions and, consequently, provides P-T phase diagram information on a broad range of materials. With advances in large scale synchrotron x-ray facilities and corresponding x-ray diagnostic capabilities, it is now becoming possible to perform sub-second time resolved measurements on micron sized DAC samples. As a result, there is an opportunity to gain valuable information about the kinetics of structural phase transformationsmore »« less
Cited by 14
https://doi.org/10.1063/1.4926724
Phase diagram and transformations of iron pentacarbonyl to nm layered hematite and carbon-oxygen polymer under pressure

Journal Article Ryu, Young Jay ; Kim, Minseob ; Yoo, Choong -Shik - Scientific Reports

We present the phase diagram of Fe(CO)₅, consisting of three molecular polymorphs (phase I, II and III) and an extended polymeric phase that can be recovered at ambient condition. The phase diagram indicates a limited stability of Fe(CO)₅ within a pressure-temperature dome formed below the liquid- phase II polymer triple point at 4.2 GPa and 580 K. The limited stability, in turn, signifies the temperature-induced weakening of Fe-CO back bonds, which eventually leads to the dissociation of Fe-CO at the onset of the polymerization of CO. The recovered polymer is a composite of novel nm-lamellar layers of crystalline hematite Fe₂O₃more »« less
Cited by 9
https://doi.org/10.1038/srep15139

Full Text Available
High pressure Laue diffraction and its application to study microstructural changes during the α → β phase transition in Si

Journal Article Popov, D. ; Park, C. ; Kenney-Benson, C. ; ... - Review of Scientific Instruments

Here, an approach using polychromatic x-ray Laue diffraction is described for studying pressure induced microstructural changes of materials under pressure. The advantages of this approach with respect to application of monochromatic x-ray diffraction and other techniques are discussed. Experiments to demonstrate the applications of the method have been performed on the α → β phase transition in Si at high pressures using a diamond anvil cell. We present the characterization of microstructures across the α–β phase transition, such as morphology of both the parent and product phases, relative orientation of single-crystals, and deviatoric strains. Subtle inhomogeneous strain of the single-crystalmore »« less
Cited by 8
https://doi.org/10.1063/1.4926894

Full Text Available

Similar Records

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

Citation Formats

A Post-Stishovite SiO2 Polymorph in the Meteorite Shergotty: Implications for Impact Events journal, May 1999

Lattice instabilities in metallic elements journal, June 2012

Pressure-Induced Landau-Type Transition in Stishovite journal, October 1998

Universal elastic-hardening-driven mechanical instability in α-quartz and quartz homeotypes under pressure journal, June 2015

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

Elastic instability in α-quartz under pressure journal, October 1992

A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions † journal, April 2005

Ultrafast visualization of crystallization and grain growth in shock-compressed SiO2 journal, September 2015

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

Polymorphic phase transition mechanism of compressed coesite journal, March 2015

Polymorphism in silica studied in the local density and generalized-gradient approximations journal, January 1999

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science journal, November 2008

Irreversibility of the pressure-induced phase transition of quartz and the relation between three hypothetical post-quartz phases journal, December 2004

The fate of subducted Upper Continental Crust: An experimental study journal, May 2009

Densification in two steps journal, December 2006

Structural transformation of quartz at high pressures journal, September 1991

Discovery of seifertite in a shocked lunar meteorite journal, April 2013

New pressure-induced transformations of silica at room temperature journal, September 1990

High pressure single-crystal micro X-ray diffraction analysis with GSE_ADA/RSV software journal, August 2013

High-Pressure Framework Silicates journal, June 1996

A hierarchy of catastrophes as a succession of stability limits for the crystalline state journal, December 1989

Prediction of a hexagonal SiO2 phase affecting stabilities of MgSiO3 and CaSiO3 at multimegabar pressures journal, January 2011

Ab initio studies of phonon softening and high-pressure phase transitions of α -quartz Si O 2 journal, March 2006

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

From four- to six-coordinated silica: Transformation pathways from metadynamics journal, July 2007

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

Nosé–Hoover chains: The canonical ensemble via continuous dynamics journal, August 1992

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal, January 1988

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

New advances in chemistry and materials science with CPMD and parallel computing journal, July 2000

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

Cauchy–Born Rule and the Stability of Crystalline Solids: Static Problems journal, September 2006

Experimental and theoretical identification of a new high-pressure phase of silica journal, July 1997

Pressure-induced amorphization of crystalline silica journal, July 1988

Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics journal, June 2003

Influence of Extreme Thermodynamic Conditions and Pyrite Surfaces on Peptide Synthesis in Aqueous Media journal, March 2008

Optimization methods for finding minimum energy paths journal, April 2008

New high-pressure transformation in α-quartz journal, June 1993

Transformation pathways of silica under high pressure journal, November 2006

Transition to a crystalline high-pressure phase in α − GeO 2 at room temperature journal, April 2000

Six-fold-coordinated phosphorus by oxygen in AlPO4 quartz homeotype under high pressure journal, July 2007

High Pressure Polymorphism in Silica journal, March 1998

Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions journal, February 2006

Constant pressure molecular dynamics algorithms journal, September 1994

A New Phase and Pressure Induced Amorphization in Silica journal, March 1998

Escaping free-energy minima journal, September 2002

A generalized solid-state nudged elastic band method journal, February 2012

Atomistic pathways of the pressure-induced densification of quartz journal, October 2015

A Post-Stishovite SiO2 Polymorph in the Meteorite Shergotty: Implications for Impact Events
journal, May 1999

Lattice instabilities in metallic elements
journal, June 2012

Pressure-Induced Landau-Type Transition in Stishovite
journal, October 1998

Universal elastic-hardening-driven mechanical instability in α-quartz and quartz homeotypes under pressure
journal, June 2015

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

Elastic instability in α-quartz under pressure
journal, October 1992

A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions ^†
journal, April 2005

Ultrafast visualization of crystallization and grain growth in shock-compressed SiO2
journal, September 2015

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

Polymorphic phase transition mechanism of compressed coesite
journal, March 2015

Polymorphism in silica studied in the local density and generalized-gradient approximations
journal, January 1999

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
journal, November 2008

Irreversibility of the pressure-induced phase transition of quartz and the relation between three hypothetical post-quartz phases
journal, December 2004

The fate of subducted Upper Continental Crust: An experimental study
journal, May 2009

Densification in two steps
journal, December 2006

Structural transformation of quartz at high pressures
journal, September 1991

Discovery of seifertite in a shocked lunar meteorite
journal, April 2013

New pressure-induced transformations of silica at room temperature
journal, September 1990

High pressure single-crystal micro X-ray diffraction analysis with GSE_ADA/RSV software
journal, August 2013

High-Pressure Framework Silicates
journal, June 1996

A hierarchy of catastrophes as a succession of stability limits for the crystalline state
journal, December 1989

Prediction of a hexagonal SiO2 phase affecting stabilities of MgSiO3 and CaSiO3 at multimegabar pressures
journal, January 2011

Ab initio studies of phonon softening and high-pressure phase transitions of $α$ -quartz $Si O_{2}$
journal, March 2006

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

From four- to six-coordinated silica: Transformation pathways from metadynamics
journal, July 2007

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Nosé–Hoover chains: The canonical ensemble via continuous dynamics
journal, August 1992

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

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

New advances in chemistry and materials science with CPMD and parallel computing
journal, July 2000

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

Cauchy–Born Rule and the Stability of Crystalline Solids: Static Problems
journal, September 2006

Experimental and theoretical identification of a new high-pressure phase of silica
journal, July 1997

Pressure-induced amorphization of crystalline silica
journal, July 1988

Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics
journal, June 2003

Influence of Extreme Thermodynamic Conditions and Pyrite Surfaces on Peptide Synthesis in Aqueous Media
journal, March 2008

Optimization methods for finding minimum energy paths
journal, April 2008

New high-pressure transformation in α-quartz
journal, June 1993

Transformation pathways of silica under high pressure
journal, November 2006

Transition to a crystalline high-pressure phase in $α - {GeO}_{2}$ at room temperature
journal, April 2000

Six-fold-coordinated phosphorus by oxygen in AlPO4 quartz homeotype under high pressure
journal, July 2007

High Pressure Polymorphism in Silica
journal, March 1998

Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions
journal, February 2006

Constant pressure molecular dynamics algorithms
journal, September 1994

A New Phase and Pressure Induced Amorphization in Silica
journal, March 1998

Escaping free-energy minima
journal, September 2002

A generalized solid-state nudged elastic band method
journal, February 2012

Atomistic pathways of the pressure-induced densification of quartz
journal, October 2015