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

Albe, K ; Weirich, T E. :
Structure and stability of alpha- and beta-Ti2Se. Electron diffraction versus density-functional theory calculations.
[Online-Edition: http://scripts.iucr.org/cgi-bin/paper?S0108767302018275]
In: Acta Crystal. A, Foundations of Crystallography, 59 (Part 1) pp. 18-21.
[Artikel], (2003)

Offizielle URL: http://scripts.iucr.org/cgi-bin/paper?S0108767302018275

Kurzbeschreibung (Abstract)

The alpha structure as well as the new beta modircation of Ti2Se 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-Ti2Se is predicted to be a high-pressure modircation. 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.

Typ des Eintrags: Artikel
Erschienen: 2003
Autor(en): Albe, K ; Weirich, T E.
Titel: Structure and stability of alpha- and beta-Ti2Se. Electron diffraction versus density-functional theory calculations
Sprache: Englisch
Kurzbeschreibung (Abstract):

The alpha structure as well as the new beta modircation of Ti2Se 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-Ti2Se is predicted to be a high-pressure modircation. 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.

Titel der Zeitschrift, Zeitung oder Schriftenreihe: Acta Crystal. A, Foundations of Crystallography
Band: 59
(Heft-)Nummer: Part 1
Verlag: WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Freie Schlagworte: electron diffraction; density-functional theory
Fachbereich(e)/-gebiet(e): Fachbereich Material- und Geowissenschaften > Materialwissenschaften > Materialmodellierung
Fachbereich Material- und Geowissenschaften > Materialwissenschaften
Fachbereich Material- und Geowissenschaften
Hinterlegungsdatum: 02 Mär 2012 12:45
Offizielle URL: http://scripts.iucr.org/cgi-bin/paper?S0108767302018275
ID-Nummer: 10.1107/S0108767302018275
Sponsoren: Grants of computing time from the National Computational Science Alliance at UIUC and the National Energy Research Supercomputer Center are gratefully acknowledged.
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