Atomistic simulations of pressure-induced structural transformations in solids
Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics,
Comenius University, Mlynská dolina F2, 84248 Bratislava, Slovakia
Corresponding author: a firstname.lastname@example.org
Revised: 20 December 2010
Published online: 25 January 2011
Constant-pressure MD simulations complement constant-volume MD simulations and naturally allow the study of systems where external pressure is a driving force for a structural transformation. These transformations take place in crystalline as well as amorphous systems. Besides studies of bulk systems there is also growing interest in simulations of finite systems, such as clusters and nanocrystals, under pressure. In the paper we review various approaches to constant pressure simulations with focus on the recent developments in simulation methodology, such as metadynamics and transition path sampling. The application of the techniques to bulk and finite systems is illustrated on several examples.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2011