A new constant-pressure molecular dynamics method for finite systems

D. Y. Sun; X. G. Gong

doi:10.1088/0953-8984/14/26/101

A new constant-pressure molecular dynamics method for finite systems

D. Y. Sun^*
, X. G. Gong

^*Corresponding author for this work

Research output: Contribution to journal › Letter › peer-review

38 Scopus citations

Abstract

We present a new method for constant-pressure molecular dynamics simulation which is parameter free. This method is especially appropriate for finite systems in which a periodic boundary condition does not apply. Simulations on carbon nanotubes and Ni nanoparticles clearly demonstrate the validity of the method, from which we can also easily obtain the equations of states for a finite system under external pressure.

Original language	English
Pages (from-to)	L487-L493
Journal	Journal of Physics Condensed Matter
Volume	14
Issue number	26
DOIs	https://doi.org/10.1088/0953-8984/14/26/101
State	Published - 8 Jul 2002
Externally published	Yes

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10.1088/0953-8984/14/26/101

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title = "A new constant-pressure molecular dynamics method for finite systems",

abstract = "We present a new method for constant-pressure molecular dynamics simulation which is parameter free. This method is especially appropriate for finite systems in which a periodic boundary condition does not apply. Simulations on carbon nanotubes and Ni nanoparticles clearly demonstrate the validity of the method, from which we can also easily obtain the equations of states for a finite system under external pressure.",

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N2 - We present a new method for constant-pressure molecular dynamics simulation which is parameter free. This method is especially appropriate for finite systems in which a periodic boundary condition does not apply. Simulations on carbon nanotubes and Ni nanoparticles clearly demonstrate the validity of the method, from which we can also easily obtain the equations of states for a finite system under external pressure.

AB - We present a new method for constant-pressure molecular dynamics simulation which is parameter free. This method is especially appropriate for finite systems in which a periodic boundary condition does not apply. Simulations on carbon nanotubes and Ni nanoparticles clearly demonstrate the validity of the method, from which we can also easily obtain the equations of states for a finite system under external pressure.

UR - https://www.scopus.com/pages/publications/0037042898

U2 - 10.1088/0953-8984/14/26/101

DO - 10.1088/0953-8984/14/26/101

M3 - 快报

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VL - 14

SP - L487-L493

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 26

ER -

A new constant-pressure molecular dynamics method for finite systems

Abstract

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