Systematic search for low-enthalpy sp3 carbon allotropes using evolutionary metadynamics

Zhu, Qiang; Zeng, Qingfeng; Oganov, Artem R.

doi:10.1103/PhysRevB.85.201407

Title: Systematic search for low-enthalpy sp³ carbon allotropes using evolutionary metadynamics

Authors:: Zhu, Qiang; Zeng, Qingfeng; Oganov, Artem R.

Publication Date:: Thu May 17 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1104072

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 85 Journal Issue: 20; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Zhu, Qiang, Zeng, Qingfeng, and Oganov, Artem R. Systematic search for low-enthalpy sp3 carbon allotropes using evolutionary metadynamics.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.85.201407.

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                    Zhu, Qiang, Zeng, Qingfeng, & Oganov, Artem R. Systematic search for low-enthalpy sp3 carbon allotropes using evolutionary metadynamics.  United States.  https://doi.org/10.1103/PhysRevB.85.201407

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                    Zhu, Qiang, Zeng, Qingfeng, and Oganov, Artem R. Thu .  
"Systematic search for low-enthalpy sp3 carbon allotropes using evolutionary metadynamics".  United States.  https://doi.org/10.1103/PhysRevB.85.201407.

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@article{osti_1104072,

  title        = {Systematic search for low-enthalpy sp3 carbon allotropes using evolutionary metadynamics},

  author       = {Zhu, Qiang and Zeng, Qingfeng and Oganov, Artem R.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.85.201407},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 20,

  volume       = 85,

  place        = {United States},

  year         = {Thu May 17 00:00:00 EDT 2012},

  month        = {Thu May 17 00:00:00 EDT 2012}

}

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Title: Systematic search for low-enthalpy sp3 carbon allotropes using evolutionary metadynamics

Citation Formats

Light-Transparent Phase Formed by Room-Temperature Compression of Graphite journal, June 1991

Generalized Gradient Approximation Made Simple journal, October 1996

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals journal, August 1954

Projector augmented-wave method journal, December 1994

Carbon: A New Crystalline Phase journal, May 1963

Denser than diamond: Ab initio search for superdense carbon allotropes journal, May 2011

Superconductivity at 33 K in CsxRbyC60 journal, July 1991

Superhard Monoclinic Polymorph of Carbon journal, April 2009

A carbon phase that graphitizes at room temperature journal, February 1997

Low-Temperature Phase Transformation from Graphite to s p 3 Orthorhombic Carbon journal, February 2011

Families of Superhard Crystalline Carbon Allotropes Constructed via Cold Compression of Graphite and Nanotubes journal, March 2012

Superhard s p 3 carbon allotropes with odd and even ring topologies journal, October 2011

Bonding Changes in Compressed Superhard Graphite journal, October 2003

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

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

Predicting Crystal Structures: The Parrinello-Rahman Method Revisited journal, February 2003

Novel Superhard Carbon: C-Centered Orthorhombic C 8 journal, November 2011

Body-Centered Tetragonal C 4 : A Viable s p 3 Carbon Allotrope journal, March 2010

Structures of diamond-like phases journal, July 2011

Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO 2 journal, September 2011

Ultrahard polycrystalline diamond from graphite journal, February 2003

Crystal Structure of Cold Compressed Graphite journal, February 2012

Ab initio study of the formation of transparent carbon under pressure journal, October 2010

Superconductivity in diamond journal, April 2004

Evolutionary metadynamics: a novel method to predict crystal structures journal, January 2012

Optical reflectivity of graphite under pressure journal, July 1989

Escaping free-energy minima journal, September 2002

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications journal, June 2006

How to predict very large and complex crystal structures journal, September 2010

X-ray diffraction data for graphite to 20 GPa journal, July 1989

Title: Systematic search for low-enthalpy sp³ carbon allotropes using evolutionary metadynamics

Light-Transparent Phase Formed by Room-Temperature Compression of Graphite
journal, June 1991

Generalized Gradient Approximation Made Simple
journal, October 1996

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
journal, August 1954

Projector augmented-wave method
journal, December 1994

Carbon: A New Crystalline Phase
journal, May 1963

Denser than diamond: Ab initio search for superdense carbon allotropes
journal, May 2011

Superconductivity at 33 K in CsxRbyC60
journal, July 1991

Superhard Monoclinic Polymorph of Carbon
journal, April 2009

A carbon phase that graphitizes at room temperature
journal, February 1997

Low-Temperature Phase Transformation from Graphite to $s p^{3}$ Orthorhombic Carbon
journal, February 2011

Families of Superhard Crystalline Carbon Allotropes Constructed via Cold Compression of Graphite and Nanotubes
journal, March 2012

Superhard $s p^{3}$ carbon allotropes with odd and even ring topologies
journal, October 2011

Bonding Changes in Compressed Superhard Graphite
journal, October 2003

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

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

Predicting Crystal Structures: The Parrinello-Rahman Method Revisited
journal, February 2003

Novel Superhard Carbon: C-Centered Orthorhombic $C_{8}$
journal, November 2011

Body-Centered Tetragonal $C_{4}$ : A Viable $s p^{3}$ Carbon Allotrope
journal, March 2010

Structures of diamond-like phases
journal, July 2011

Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO $_{2}$
journal, September 2011

Ultrahard polycrystalline diamond from graphite
journal, February 2003

Crystal Structure of Cold Compressed Graphite
journal, February 2012

Ab initio study of the formation of transparent carbon under pressure
journal, October 2010

Superconductivity in diamond
journal, April 2004

Evolutionary metadynamics: a novel method to predict crystal structures
journal, January 2012

Optical reflectivity of graphite under pressure
journal, July 1989

Escaping free-energy minima
journal, September 2002

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006

How to predict very large and complex crystal structures
journal, September 2010

X-ray diffraction data for graphite to 20 GPa
journal, July 1989