Heterogeneous crystallization on tiny clusters

Autor(en)

Swetlana Jungblut, Christoph Dellago

Abstrakt

The crystallization transition of an undercooled monodisperse Lennard-Jones fluid in the presence of small pre-structured seeds is studied with transition interface path sampling combined with molecular dynamics simulations. Compared to the homogeneous crystallization, clusters of 13 particles arranged into a face-centered cubic structure enhance the crystallization rate by one order of magnitude, while icosahedrally ordered seeds do not change the reaction rate at all. We identify two distinct nucleation regimes -close to the seed and in the bulk. Crystallites formed close to the seed attach to it, if it has face-centered cubic structure, and grow around the seed, if its structure is icosahedral.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

Europhysics Letters

Band

96

Anzahl der Seiten

6

ISSN

0295-5075

DOI

https://doi.org/10.1209/0295-5075/96/56006

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

1030 Physik, Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/bb01f11f-2973-4705-a3f5-e4b746388918