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

Kawska, A., Brickmann, J., Hochrein, O., & Zahn, D. (2005). From Amorphous Aggregates to Crystallites: Modelling Studies of Crystal Growth in Vacuum. Zeitschrift für anorganische und allgemeine Chemie, 631(6-7), 1172-1176. doi:10.1002/zaac.200400548.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0015-2C77-3 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0019-EA9C-7
Genre: Journal Article

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 Creators:
Kawska, A.1, Author           
Brickmann, J.1, Author           
Hochrein, O.1, Author           
Zahn, D.1, Author           
Affiliations:
1Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              

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 Abstract: 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[RIGHTWARDS ARROW]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.

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Language(s): eng - English
 Dates: 2005-05-01
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: eDoc: 230554
DOI: 10.1002/zaac.200400548
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Title: Zeitschrift für anorganische und allgemeine Chemie
  Other : Zeitschrift fuer Anorganische und Allgemeine Chemie
  Other : Journal of Inorganic and General Chemistry
  Other : J. Inorg. Gen Chem.
  Abbreviation : Z. Anorg. Allg. Chem.
Source Genre: Journal
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Publ. Info: Weinheim : WILEY-VCH Verlag GmbH & Co. KGaA
Pages: - Volume / Issue: 631 (6-7) Sequence Number: - Start / End Page: 1172 - 1176 Identifier: ISSN: 0044-2313
CoNE: https://pure.mpg.de/cone/journals/resource/954925453895