New Paper - "Resolving the structure of TiBe<sub>12</sub>"

We are pleased to announce the publication of our new paper looking titanium beryllide a promising material for application in nuclear fusion applications:

  • M.L. Jackson, P.A. Burr and R.W. Grimes, “Resolving the structure of TiBe12”, Acta Crystallographica Section B, 72 (2016) 277. doi:10.1107/S205252061600322X.

A new family of intermetallics, Be12X (X = Ti,V,W,Mo) have been proposed to replace Be in nuclear fusion applications due to improved radiation tolerance and operating temperatures, the most promising of which is Be12Ti. In order to further investigate this material, we have first clarified the structure. There has previously 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 ground state elastic constants and temperature dependence of the bulk modulus and thermal expansion for the tetragonal phase.