EPJ B - Solids under pressure

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Published on 15 March 2011

Constant-pressure molecular dynamics simulations allow the study of systems where external pressure is a driving force for a structural transformation.

In this colloquium paper in EPJB, Roman Martoňák reviews various approaches to computer simulations of pressure-induced structural transformations in various kinds of solids with a focus on the recent developments in simulation methodology, such as metadynamics and transition path sampling applicable to the study of structural phase transitions in crystals. The application of the techniques to bulk and finite systems is illustrated by several examples. The author argues that computer simulations nowadays provide a solid route to study structural transformations, and are capable not only to complement experiments, but have also a predictive power, especially when ab initio techniques are used.