Liquid-liquid transition in supercooled silicon determined by first-principles simulation.
First-principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below Tc approximately 1232 K and above pc approximately -12 kB. 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 Tc.
Ganesh
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Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015, USA.
Widom
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