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Fabrication and Optimization of Type II Silicon Clathrate Films
Published on: October 14, 2025
How does tetrahedral structure grow in liquid silicon upon supercooling?
1Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki, Japan. t-morishita@aist.go.jp
Physical Review Letters
|December 13, 2006
Summary
Supercooling liquid silicon reveals accelerated tetrahedral order growth below 1200 K, causing anomalous density and structural changes. This study clarifies liquid silicon
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Chemistry
Background:
- Liquid silicon exhibits complex structural behavior upon cooling.
- Understanding supercooled liquid structure is crucial for materials processing.
Purpose of the Study:
- To investigate the structural evolution of liquid silicon during cooling using first-principles simulations.
- To resolve controversies regarding the liquid structure of silicon in the supercooled regime.
Main Methods:
- Extensive isothermal-isobaric first-principles molecular-dynamics simulations.
- Simulations conducted over a temperature range of 950-1700 K.
Main Results:
- Tetrahedral order gradually increases upon cooling to ~1200 K.
- A significant acceleration in tetrahedral order growth is observed below ~1200 K.
- Atomic coordination number remains constant until ~1200 K, then decreases, explaining anomalous density and structure.
Conclusions:
- The study clarifies the liquid structure of silicon in the supercooled regime.
- Anomalous changes in density and liquid structure are directly linked to accelerated tetrahedral ordering.
- Findings resolve long-standing debates on supercooled liquid silicon's behavior.
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