2002/11/25 by Roman Martoňák, R. Martonak, Alessandro Laio +3 · 1 citation
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Chemical physics #Chemistry #Computer science #Condensed matter physics #Crystal (programming language) #Crystal structure #Crystal structure prediction #Crystallography #Diamond #Force Microscopy Techniques and Applications #Hexagonal crystal system #High-pressure geophysics and materials #Hysteresis #Materials science #Metadynamics #Molecular dynamics #Phase transition #Physics #Quantum mechanics #Silicon #Statistical physics #Theoretical and Computational Physics #cond-mat.mtrl-sci #cond-mat.stat-mech
paper · pdf · doi:10.1103/physrevlett.90.075503
5 pages, 2 Postscript figures, submitted
arxiv created 2002/11/25 · openalex publication_date 2003/02/20 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.