Threshold displacement energies for creating stable Frenkel pairs in Si were studied by using density functional theory molecular dynamics simulations. The average threshold energy over all lattice directions was found to be 36eV, and the thresholds in the <100> and <111> directions were found to be 20 and 12.5eV, respectively. It was found that, in most studied lattice directions, a bond defect complex was formed having a lower threshold than a Frenkel pair. The average threshold energy for producing either a bond defect or a Frenkel pair was found to be 24eV.

Threshold Defect Production in Silicon Determined by Density Functional Theory Molecular Dynamics Simulations. E.Holmström, A.Kuronen, K.Nordlund: Physical Review B, 2008, 78[4], 045202