Abstract.
We have introduced a new technique for constant-pressure molecular dynamics by combining the idea behind the Parrinello-Rahman scheme and the method by Iannuzzi, Laio and Parrinello [Phys. Rev. Lett. 90, 238302 (2003)], recently devised to deal with rare events. The new scheme is suitably devised to describe solid-solid phase transitions for which the primary order parameter is not the cell shape, but some internal structural coordinate. The method has been demonstrated by simulating the conversion of graphite into diamond at high pressure within a tight-binding model.
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We here recall once again that the PR scheme fails for our particular model of graphite described by the TB+vdW interactions, while in the ab-initio PR simulation of reference [12] the transition to diamond does occur although at a pressure four times larger than the equilibrium pressure
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Received: 11 February 2004, Published online: 18 June 2004
PACS:
61.50.Ks Crystallographic aspects of phase transformations; pressure effects
R. Martoňák: Permanent address: Department of Physics, Faculty of Electrical Engineering and Information Technology, Slovak University of Technology, Ilkovičova 3, 812 19 Bratislava, Slovakia.
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Zipoli, F., Bernasconi, M. & Martoňák, R. Constant pressure reactive molecular dynamics simulations of phase transitions under pressure: The graphite to diamond conversion revisited. Eur. Phys. J. B 39, 41–47 (2004). https://doi.org/10.1140/epjb/e2004-00168-y
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DOI: https://doi.org/10.1140/epjb/e2004-00168-y