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research article

The study of incommensurate structures as a probe to reveal atomic interactions in crystals

Chapuis, G.  
•
Arakcheeva, A.  
2004
Zeitschrift Fur Kristallographie

The structure of aperiodic crystals which includes incommensurate, quasi- and composite crystals is usually described in spaces of higher dimension, the so called superspace. The main advantage of the superspace formalism is that an aperiodic structure in three dimensions recovers its full periodicity in higher dimensions. The symmetry properties of aperiodic crystals are obviously more convenient to describe in superspace too. The origin of the incommensurate nature of structures can often be found in competing interatomic interactions. From molecular dynamics simulation of a simple three dimensional model with close-packed layers and a single degree of freedom for each particle, it is possible to find the existence conditions of commensurate and incommensurate phases. Incommensurate phases can already be predicted on the basis of nearest and next nearest neighbour particle interactions only. We illustrate this principle of interactions with two examples of structures, Na2CO3 and K3In(PO4)(2). These examples shows clearly the importance of non-oxygen interactions i.e. next nearest interactions for the formation of incommensurate structures.

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Type
research article
DOI
10.1524/zkri.219.11.730.52430
Web of Science ID

WOS:000225827800008

Author(s)
Chapuis, G.  
Arakcheeva, A.  
Date Issued

2004

Published in
Zeitschrift Fur Kristallographie
Volume

219

Issue

11

Start page

730

End page

736

Subjects

incommensurate structure

•

molecular dynamical simulation

•

superspace formalism

•

sodium carbonate

•

potassium indium phosphate

•

sodium-carbonate

•

hexagonal model

•

phases

•

na2co3

•

sodium-carbonate

Note

880YV Times Cited:0 Cited References Count:17

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCR  
Available on Infoscience
March 7, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/227367
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