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

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

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.

Item Type: Article
Erschienen: 2003
Creators: Albe, K. and Weirich, T. E.
Title: Structure and stability of alpha- and beta-Ti2Se. Electron diffraction versus density-functional theory calculations
Language: English
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.

Journal or Publication Title: Acta Crystal. A, Foundations of Crystallography
Volume: 59
Number: Part 1
Publisher: WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Uncontrolled Keywords: electron diffraction; density-functional theory
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Date Deposited: 02 Mar 2012 12:45
Official URL: http://scripts.iucr.org/cgi-bin/paper?S0108767302018275
Identification Number: doi:10.1107/S0108767302018275
Funders: 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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