The European Physical Journal B

, Volume 79, Issue 3, pp 241–252

Atomistic simulations of pressure-induced structural transformations in solids


DOI: 10.1140/epjb/e2010-10763-x

Cite this article as:
Martoňák, R. Eur. Phys. J. B (2011) 79: 241. doi:10.1140/epjb/e2010-10763-x


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.

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2011

Authors and Affiliations

  1. 1.Department of Experimental PhysicsFaculty of Mathematics, Physics and Informatics, Comenius UniversityBratislavaSlovakia

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