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.

Zipoli, F., Bernasconi, M., Martonak, R. (2004). Constant pressure reactive molecular dynamics simulations of phase transitions under pressure: The graphite to diamond conversion revisited. THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS, 39(1), 41-47 [10.1140/epjb/e2004-00168-y].

Constant pressure reactive molecular dynamics simulations of phase transitions under pressure: The graphite to diamond conversion revisited

BERNASCONI, MARCO;
2004

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.
Articolo in rivista - Articolo scientifico
Simulazioni atomistiche, trasformazioni di fase, fisica ad alta pressione
English
mag-2004
39
1
41
47
none
Zipoli, F., Bernasconi, M., Martonak, R. (2004). Constant pressure reactive molecular dynamics simulations of phase transitions under pressure: The graphite to diamond conversion revisited. THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS, 39(1), 41-47 [10.1140/epjb/e2004-00168-y].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/6155
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