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Anomalous diffusivity in supercooled liquid silicon under pressure.

Tetsuya Morishita¹

¹Research 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

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|October 4, 2005

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Investigating liquid silicon (l-Si) dynamics under pressure reveals anomalous self-diffusion. Increasing pressure enhances diffusivity by disrupting tetrahedral structures, suggesting liquid-state transformations.

Area of Science:

Condensed matter physics
Materials science
Computational chemistry

Background:

Liquid silicon (l-Si) exhibits complex dynamics, particularly in supercooled states.
Understanding pressure-dependent behavior is crucial for materials science applications.
Tetrahedral structures are known to influence the properties of network liquids.

Purpose of the Study:

To investigate the pressure-induced dynamics of deeply supercooled liquid silicon.
To elucidate the relationship between structural configurations and self-diffusion.
To explore potential liquid-liquid transformations in supercooled silicon.

Main Methods:

First-principles molecular-dynamics simulations were employed.
Isothermal-isobaric ensemble conditions were maintained.

Related Experiment Videos

Analysis focused on self-diffusion coefficients and local structural arrangements.

Main Results:

Self-diffusion coefficient increases with pressure in deeply supercooled liquid silicon.
Anomalous diffusivity is linked to the suppression of tetrahedral configurations.
Densification hinders tetrahedral network formation, leading to increased diffusivity.

Conclusions:

Liquid silicon exhibits pressure-dependent dynamics influenced by structural transitions.
The findings suggest the occurrence of local low-density and high-density liquid transformations.
These dynamics share similarities with other tetrahedral network liquids, like water.