A new constant-pressure molecular dynamics method for finite systems
Authors:
- 21 June 2002
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 14 (26) , L487-L493
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.Keywords
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