Atomic scale molecular dynamics simulations of radiation damage have been performed on beryllium. Direct threshold displacement simulations along a geodesic projection of directions were used to investigate the directional dependence with a high spatial resolution. It was found that the directionally averaged probability of displacement increases f…
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, …
