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@article{Jackson:2016:10.1107/S205252061600322X,
author = {Jackson, ML and Burr, PA and Grimes, RW},
doi = {10.1107/S205252061600322X},
journal = {Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials},
pages = {277--280},
title = {Resolving the structure of TiBe12},
url = {http://dx.doi.org/10.1107/S205252061600322X},
volume = {72},
year = {2016}
}

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TY  - JOUR
AB  - 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.
AU  - Jackson,ML
AU  - Burr,PA
AU  - Grimes,RW
DO  - 10.1107/S205252061600322X
EP  - 280
PY  - 2016///
SN  - 2052-5206
SP  - 277
TI  - Resolving the structure of TiBe12
T2  - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
UR  - http://dx.doi.org/10.1107/S205252061600322X
UR  - http://hdl.handle.net/10044/1/38618
VL  - 72
ER  -

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