Portal de Periódicos da CAPES

Predicting Crystal Structures: The Parrinello-Rahman Method Revisited

2003; American Physical Society; Volume: 90; Issue: 7 Linguagem: Inglês

10.1103/physrevlett.90.075503

1092-0145

Roman Martoňák, Alessandro Laio, Michele Parrinello,

Force Microscopy Techniques and Applications

By suitably adapting a recent approach [A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 99, 12 562 (2002)]] we develop a powerful molecular dynamics method for the study of pressure-induced structural transformations. We use the edges of the simulation cell as collective variables and define a metadynamics that drives the system away from the local minimum towards a new crystal structure. In contrast to the Parrinello-Rahman method, our approach shows no hysteresis, and crystal structure transformations can occur at the equilibrium pressure. We illustrate the power of the method by studying the pressure-induced diamond to simple hexagonal phase transition in a model of silicon.