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Acta Crystallogr A. 2003 Jan;59(Pt 1):18-21. Epub 2002 Dec 21.

Structure and stability of alpha- and beta-Ti2Se. Electron diffraction versus density-functional theory calculations.

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1
Technische Universität Darmstadt, Institut für Materialwissenschaft, Petersenstrasse 23, Germany. albe@tu-darmstadt.de

Abstract

The alpha structure as well as the new beta modification of Ti(2)Se were recently characterized by electron diffraction structural analysis of nanosize crystallites. In this study, both structures are investigated by means of total energy calculations within the non-local density-functional theory in order to validate the experimental results. The calculated parameters for both modifications are in excellent agreement with data determined from electron microscopy. From the calculated equation of states, beta-Ti(2)Se is predicted to be a high-pressure modification. The present investigation proves by a well established non-crystallographic method that unknown structures, which are not accessible by other standard crystallographic techniques, can be solved and refined with high accuracy using electron diffraction data.

PMID:
12496457
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