Abstract
We have carried out constant pressure ab initio simulations to studythe pressure-induced phase transition of silicon. The diamond toβ-Sn phase change under hydrostatic pressure is successfully observed in the simulation. Thetransformation is based on a fourfold coordinated tetragonal intermediate state having the space groupI41/amd. The energy barrier for the transformation is calculated to be about0.35 eV/atom. Additionally, we investigate the influence of nonhydrostatic compressions on the phasetransition of silicon and find that up to 20% stress deviations, silicon converts to aβ-Sn structure with a reduced transition pressure. The triaxial compressions cause morereduction in the transition pressure than the uniaxial compressions. The transformationmechanism is practically identical under both hydrostatic and nonhydrostaticconditions.
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