Anomalous diffusivity in supercooled liquid silicon under pressure.
We perform isothermal-isobaric first-principles molecular-dynamics simulations to investigate the dynamics of liquid silicon (l-Si) under pressure. We find that the self-diffusion coefficient increases with increasing pressure in the deeply supercooled state. This anomalous diffusivity is attributed to the formation of locally tetrahedral configurations which on average reduces the diffusivity at low pressures. Densification hinders the formation of the tetrahedral configurations, thus the diffusivity increases with increasing pressure. The tetrahedral configurations frequently formed at low pressures may be viewed as fragments of the low-density form of l-Si . It is therefore conceivable that transformations between two distinct liquids, low- and high-density liquids, locally occur in deeply supercooled l-Si . The present findings indicate the profound generality of the dynamics in liquids with a tetrahedral network such as water.
Morishita
Tetsuya
T
Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan. t-morishita@aist.go.jp