Abstract
First-principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below and above . The low-density phase is nearly tetracoordinated, with a pseudogap at the Fermi surface, while the high-density phase is more highly coordinated and metallic in nature. The transition is observed through the formation of van der Waals loops in pressure-volume isotherms below .
- Received 16 September 2008
DOI:https://doi.org/10.1103/PhysRevLett.102.075701
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