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

P. Ganesh and M. Widom
Phys. Rev. Lett. 102, 075701 – Published 18 February 2009

Abstract

First-principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below Tc1232K and above pc12kB. 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.

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  • Received 16 September 2008

DOI:https://doi.org/10.1103/PhysRevLett.102.075701

©2009 American Physical Society

Authors & Affiliations

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

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Issue

Vol. 102, Iss. 7 — 20 February 2009

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