Ab initio molecular dynamics simulations on structural change of supercooled liquid Si at different temperatures from 1700 to 1100Â K

Using ab initio molecular dynamics simulations, the local atomic structure and electronic properties of supercooled liquid Si (l-Si) at different temperatures from 1700 to 1100 K were studied. Our calculated coordination numbers present no obvious change in the temperature range investigated. Our results indicate that the structure of supercooled l-Si may be well described as a combined local atomic configuration of white-tin and diamond type structures. Upon cooling from 1700 to 1100 K, the tetrahedral white-tin type ordering collapses gradually toward the tetrahedral diamond-type structure. No drastic change behavior is observed in our work.