Ab initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH4

Aeberhard, Philippe C.; Williams, Stephen R.; Evans, Denis J.; Refson, Keith; David, William I. F.

doi:10.1103/PhysRevLett.108.095901

Title: Ab initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH₄

Authors:: Aeberhard, Philippe C.; Williams, Stephen R.; Evans, Denis J.; Refson, Keith; David, William I. F.

Publication Date:: Wed Feb 29 00:00:00 EST 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1099271

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Name: Physical Review Letters Journal Volume: 108 Journal Issue: 9; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Aeberhard, Philippe C., Williams, Stephen R., Evans, Denis J., Refson, Keith, and David, William I. F. Ab initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH4.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevLett.108.095901.

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                    Aeberhard, Philippe C., Williams, Stephen R., Evans, Denis J., Refson, Keith, & David, William I. F. Ab initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH4.  United States.  https://doi.org/10.1103/PhysRevLett.108.095901

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                    Aeberhard, Philippe C., Williams, Stephen R., Evans, Denis J., Refson, Keith, and David, William I. F. Wed .  
"Ab initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH4".  United States.  https://doi.org/10.1103/PhysRevLett.108.095901.

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@article{osti_1099271,

  title        = {Ab initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH4},

  author       = {Aeberhard, Philippe C. and Williams, Stephen R. and Evans, Denis J. and Refson, Keith and David, William I. F.},

  abstractNote = {},

  doi          = {10.1103/PhysRevLett.108.095901},

  journal      = {Physical Review Letters},

  number       = 9,

  volume       = 108,

  place        = {United States},

  year         = {Wed Feb 29 00:00:00 EST 2012},

  month        = {Wed Feb 29 00:00:00 EST 2012}

}

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https://doi.org/10.1103/PhysRevLett.108.095901

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Cited by: 31 works

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Works referenced in this record:

Complex Hydrides with (BH ₄ ) ⁻ and (NH ₂ ) ⁻ Anions as New Lithium Fast-Ion Conductors
journal, November 2009

Matsuo, Motoaki; Remhof, Arndt; Martelli, Pascal
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Statistical Mechanics of Nonequilibrium Liquids
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Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
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VandeVondele, Joost; Hutter, Jürg
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VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi
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Ab initio mass tensor molecular dynamics
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Tsuchida, Eiji
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Nonequilibrium molecular dynamics via Gauss's principle of least constraint
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Evans, Denis J.; Hoover, William G.; Failor, Bruce H.
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A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions ^†
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Ensing, Bernd; Laio, Alessandro; Parrinello, Michele
The Journal of Physical Chemistry B, Vol. 109, Issue 14
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Lithium superionic conduction in lithium borohydride accompanied by structural transition
journal, November 2007

Matsuo, Motoaki; Nakamori, Yuko; Orimo, Shin-ichi
Applied Physics Letters, Vol. 91, Issue 22
DOI: 10.1063/1.2817934

Fast-ionic conductivity of Li $^{+}$ in LiBH $_{4}$
journal, April 2011

Ikeshoji, Tamio; Tsuchida, Eiji; Morishita, Tetsuya
Physical Review B, Vol. 83, Issue 14
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Oxygen-ion arrangements and concerted motion in $β − {La}_{2} {Mo}_{2} O_{9}$
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Hou, C. J.; Li, Y. D.; Wang, P. J.
Physical Review B, Vol. 76, Issue 1
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First-principles molecular dynamics study of the structure and dynamic behavior of liquid ${Li}_{4} {BN}_{3} H_{10}$
journal, December 2009

Farrell, David E.; Shin, Dongwon; Wolverton, C.
Physical Review B, Vol. 80, Issue 22
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Linear Response Domain in Glassy Systems
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Williams, Stephen R.; Evans, Denis J.
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Transport diffusivity of methane in silicalite from equilibrium and nonequilibrium simulations
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The Journal of Physical Chemistry, Vol. 97, Issue 16
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Lightest Borohydride Probed by Synchrotron X-ray Diffraction: Experiment Calls for a New Theoretical Revision
journal, June 2008

Filinchuk, Yaroslav; Chernyshov, Dmitry; Cerny, Radovan
The Journal of Physical Chemistry C, Vol. 112, Issue 28
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Title: Ab initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH4

Citation Formats

Complex Hydrides with (BH 4 ) − and (NH 2 ) − Anions as New Lithium Fast-Ion Conductors journal, November 2009

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Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach journal, April 2005

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

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Title: Ab initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH₄

Complex Hydrides with (BH ₄ ) ⁻ and (NH ₂ ) ⁻ Anions as New Lithium Fast-Ion Conductors
journal, November 2009

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journal, October 1996

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Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
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Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005

Ab initio mass tensor molecular dynamics
journal, January 2011

Nonequilibrium molecular dynamics via Gauss's principle of least constraint
journal, August 1983

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