Liquid-liquid transition in supercooled silicon determined by first-principles simulation

Details Liquid-liquid transition in supercooled silicon determined by first-principles simulation Liquid-liquid transition in supercooled silicon determined by first-principles simulation

2008-09-16

arxiv.org/abs/0809.2712v1

Physics

Condensed Matter

Materials Science

9 pages 4 figures

Scientific paper

10.1103/PhysRevLett.102.075701

First principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below $T_c\approx 1232K$. The low density phase is nearly tetra-coordinated, 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 $T_c$.

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