Metadynamics Simulations of Nucleation

Abstract This chapter offers an overview of recent applications of the metadynamics method to the study of nucleation and related phenomena. In the first section, the classical nucleation theory and the metadynamics method are introduced. The second section is devoted to applications, including computational studies of the surface tension, which affects the size and energy of criticial nuclei, and investigation of crystal nucleation fi om the amorphous and supercooled liquid state. 

In this introductory subsection, we discuss the classical theory of homogeneous nucleation and of crystal growth and the metadynamics method, including a mention of recent advances aiming at increasing the efficiency and the flexibility of this 

A first order phase transition from a metastable to a stable phase can be divided in two major processes, namely the nucleation and the growth of the stable phase. The formation of nuclei in the interior of a uniform substance without impurities is called homogeneous nucleation. If container walls or impurities like dust are present, they 

Institute for Theoretical Solid State Physics, RWTH Aachen, Otto-Blumenthal-Strasse, 52074 Aachen, Germany e-mail mazzareUo physik.rwth-aachen.de 

In the following, we discuss homogeneous nucleation only. The starting point of the CNT is to consider the reversible work of formation IT required to form a cluster of the stable phase of a certain size N (here N being the number of atoms in the cluster) within the metastable phase [1]  

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