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APS » Journals » Phys. Rev. Lett. » Volume 102 » Issue 7
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Phys. Rev. Lett. 102, 075701 (2009) [4 pages]

Liquid-Liquid Transition in Supercooled Silicon Determined by First-Principles Simulation

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P. Ganesh
Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015, USA

M. Widom
Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA

Received 16 September 2008; published 18 February 2009

First-principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below Tc≈1232  K and above pc≈-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.

© 2009 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.102.075701
DOI:
10.1103/PhysRevLett.102.075701
PACS:
61.20.Ja, 61.25.Mv, 64.70.Ja, 71.23.Cq
 
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