# Resolving the structure of TiBe12

## Resolving the structure of TiBe12

Resolving the structure of TiBe12 150 150 UKAEA Opendata
CCFE-PR(16)02

# Resolving the structure of TiBe12

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 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.

Collection:
Journals
Journal:
Crystal Engineering and Materials, Structural Science
Publisher:
Acta Crystallographica Section B
Published date:
01/01/2016