From Amorphous Aggregates to Crystallites: Modelling Studies of Crystal Growth in Vacuum

The growth of NaCl and CaF2 aggregates is studied with the framework of an atomistic simulation approach. Our method combines a Monte‐Carlo type scheme for the identification of ion adsorption sites and structural optimization of the ion cluster after individual growth steps. This allows investigati...

Full description

Saved in:
Bibliographic Details
Published in:Zeitschrift für anorganische und allgemeine Chemie (1950) 2005-05, Vol.631 (6-7), p.1172-1176
Main Authors: Kawska, A., Brickmann, J., Hochrein, O., Zahn, Dirk
Format: Article
Language:English
Subjects:
Crystal growth
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The growth of NaCl and CaF2 aggregates is studied with the framework of an atomistic simulation approach. Our method combines a Monte‐Carlo type scheme for the identification of ion adsorption sites and structural optimization of the ion cluster after individual growth steps. This allows investigating putative conformers of ion aggregates as a function of size. The structure of clusters counting only a small number of ions was found to be quite amorphous. During the early stage of aggregate growth, the addition of further ions leads to considerable structural changes. Once the clusters exceed a critical size, a disorder→order transition is observed, leading to large domains exhibiting motifs of the crystalline structure. Such crystalline regions were found to be stable and hence change only marginally during further aggregate growth.
ISSN:0044-2313
1521-3749
DOI:10.1002/zaac.200400548