A new constant-pressure molecular dynamics method for finite system

Details A new constant-pressure molecular dynamics method for finite system A new constant-pressure molecular dynamics method for finite system

2001-02-10

arxiv.org/abs/cond-mat/0102184v1

Physics

Condensed Matter

Materials Science

RevTex, 5 pages, 3 figures, submitted to Phys. Rev. Lett

Scientific paper

In this letter, by writing the volume as a function of coordinates of atoms, we present a new constant-pressure molecular dynamics method with parameters free. This method is specially appropriate for the finite system in which the periodic boundary condition does not exist. Simulations on the carbon nanotube and the Ni nanoparticle clearly demonstrate the validity of the method. By using this method, one can easily obtain the equation of states for the finite system under the external pressure.

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