Resolving the structure of TiBe12
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Published version
Author(s)
Jackson, ML
Burr, PA
Grimes, RW
Type
Journal Article
Abstract
There has been considerable controversy regarding the structure of TiBe12, which is variously reported as hexagonal and tetragonal. Lattice dynamics simulations based on density functional theory (DFT) show the tetragonal phase space group I4/mmm to be more stable over all temperatures, while the hexagonal phase exhibits an imaginary phonon mode, which, if followed, would lead to the cell adopting the tetragonal structure. We then report the predicted ground state elastic constants and temperature dependence of the bulk modulus and thermal expansion for the tetragonal phase.
Date Issued
2016-04-01
Date Acceptance
2016-02-25
Citation
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2016, 72, pp.277-280
ISSN
2052-5206
Publisher
International Union of Crystallography
Start Page
277
End Page
280
Journal / Book Title
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume
72
Copyright Statement
© 2016 International Union of Crystallography. Matthew L Jackson, Patrick A Burr and Robin W Grimes. Resolving the structure of TiBe12. Acta Crystallographica Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS Volume 72 Part 2 April 2016 Pages 277-280
doi:10.1107/S205252061600322X
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS Volume 72 Part 2 April 2016 Pages 277-280
doi:10.1107/S205252061600322X
Sponsor
Australian Nuclear Science and Technology Organisation (ANSTO)
Grant Number
NA
Subjects
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Crystallography
Chemistry
beryllide
lattice dynamics
density functional theory
quasi-harmonic
thermal expansion
BERYLLIDES
PRESSURES
Publication Status
Published