Albe, K. ; 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, 59 (Part 1)
doi: 10.1107/S0108767302018275
Artikel, Bibliographie
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. |
| Art des Eintrags: | Bibliographie |
| Titel: | Structure and stability of alpha- and beta-Ti2Se. Electron diffraction versus density-functional theory calculations |
| Sprache: | Englisch |
| Publikationsjahr: | Januar 2003 |
| Verlag: | WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Acta Crystal. A, Foundations of Crystallography |
| Jahrgang/Volume einer Zeitschrift: | 59 |
| (Heft-)Nummer: | Part 1 |
| DOI: | 10.1107/S0108767302018275 |
| URL / URN: | 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. |
| Freie Schlagworte: | electron diffraction; density-functional theory |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung |
| Hinterlegungsdatum: | 02 Mär 2012 12:45 |
| Letzte Änderung: | 01 Feb 2019 08:31 |
| PPN: | |
| 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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